Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APFD_opt_acetone.com Output=Isavuconazole_GALJUC_2113413_APFD_opt_acetone.log Initial command: /opt/g16/l1.exe "/tmp/Gau-105766.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= 105768. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 19-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=acetone) ---------------------------------------------------------------------- 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=19,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 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=19,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=19/2; 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.01023 SCF Done: E(RAPFD) = -1794.26269174 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01780 -24.77258 -24.76161 -19.19510 -14.46359 Alpha occ. eigenvalues -- -14.39632 -14.39472 -14.37980 -14.36532 -10.30900 Alpha occ. eigenvalues -- -10.30507 -10.29992 -10.29975 -10.27775 -10.27054 Alpha occ. eigenvalues -- -10.26629 -10.26548 -10.26181 -10.26010 -10.25710 Alpha occ. eigenvalues -- -10.25286 -10.24585 -10.24582 -10.24417 -10.24363 Alpha occ. eigenvalues -- -10.23703 -10.23651 -10.23433 -10.23408 -10.23043 Alpha occ. eigenvalues -- -10.20776 -8.03420 -5.98066 -5.97695 -5.97430 Alpha occ. eigenvalues -- -1.25596 -1.25039 -1.10881 -1.06299 -1.00962 Alpha occ. eigenvalues -- -0.93515 -0.93042 -0.90206 -0.89999 -0.86703 Alpha occ. eigenvalues -- -0.84750 -0.83510 -0.82110 -0.79713 -0.78635 Alpha occ. eigenvalues -- -0.77616 -0.75914 -0.75112 -0.69268 -0.67915 Alpha occ. eigenvalues -- -0.66303 -0.65009 -0.64511 -0.64283 -0.62197 Alpha occ. eigenvalues -- -0.61077 -0.60858 -0.57835 -0.57606 -0.55900 Alpha occ. eigenvalues -- -0.55305 -0.55112 -0.53752 -0.53001 -0.51612 Alpha occ. eigenvalues -- -0.50494 -0.49420 -0.49251 -0.48476 -0.47902 Alpha occ. eigenvalues -- -0.47550 -0.47268 -0.46167 -0.45656 -0.45439 Alpha occ. eigenvalues -- -0.44857 -0.44602 -0.44385 -0.43802 -0.43633 Alpha occ. eigenvalues -- -0.42818 -0.42055 -0.41686 -0.41076 -0.39604 Alpha occ. eigenvalues -- -0.39450 -0.39025 -0.38961 -0.38149 -0.37809 Alpha occ. eigenvalues -- -0.37370 -0.36955 -0.36585 -0.35707 -0.35268 Alpha occ. eigenvalues -- -0.34789 -0.34420 -0.31451 -0.31253 -0.30222 Alpha occ. eigenvalues -- -0.29786 -0.29615 -0.29343 -0.28357 -0.27676 Alpha occ. eigenvalues -- -0.26985 -0.25373 -0.24375 Alpha virt. eigenvalues -- -0.06811 -0.03675 -0.02379 -0.01854 -0.00481 Alpha virt. eigenvalues -- 0.00878 0.01184 0.03020 0.03115 0.05396 Alpha virt. eigenvalues -- 0.08087 0.08892 0.09993 0.10312 0.10891 Alpha virt. eigenvalues -- 0.12098 0.12749 0.13531 0.13765 0.14339 Alpha virt. eigenvalues -- 0.15165 0.15251 0.15623 0.16132 0.17018 Alpha virt. eigenvalues -- 0.17231 0.17320 0.17740 0.18176 0.18370 Alpha virt. eigenvalues -- 0.18680 0.19643 0.19970 0.20606 0.21410 Alpha virt. eigenvalues -- 0.22483 0.22745 0.23261 0.23727 0.24711 Alpha virt. eigenvalues -- 0.25044 0.25890 0.26637 0.26968 0.28213 Alpha virt. eigenvalues -- 0.28649 0.30034 0.30295 0.30859 0.31761 Alpha virt. eigenvalues -- 0.32698 0.33207 0.34014 0.35012 0.36522 Alpha virt. eigenvalues -- 0.37201 0.38778 0.39263 0.39869 0.40426 Alpha virt. eigenvalues -- 0.43422 0.43560 0.44646 0.46644 0.47893 Alpha virt. eigenvalues -- 0.48989 0.49541 0.50233 0.50708 0.51439 Alpha virt. eigenvalues -- 0.51937 0.52995 0.53337 0.53489 0.54064 Alpha virt. eigenvalues -- 0.54116 0.54914 0.55287 0.55858 0.56316 Alpha virt. eigenvalues -- 0.56753 0.57228 0.57683 0.58204 0.58424 Alpha virt. eigenvalues -- 0.58678 0.59022 0.59308 0.59963 0.60030 Alpha virt. eigenvalues -- 0.60190 0.60828 0.61430 0.62044 0.62463 Alpha virt. eigenvalues -- 0.63559 0.63880 0.65170 0.65485 0.65741 Alpha virt. eigenvalues -- 0.65920 0.66350 0.66975 0.67816 0.68813 Alpha virt. eigenvalues -- 0.70192 0.70480 0.70976 0.71991 0.72690 Alpha virt. eigenvalues -- 0.73303 0.73979 0.74502 0.75398 0.76893 Alpha virt. eigenvalues -- 0.77044 0.77835 0.78295 0.78592 0.79031 Alpha virt. eigenvalues -- 0.79510 0.79804 0.80176 0.80756 0.81658 Alpha virt. eigenvalues -- 0.82165 0.82400 0.82656 0.82927 0.83935 Alpha virt. eigenvalues -- 0.84214 0.84444 0.85080 0.85563 0.86345 Alpha virt. eigenvalues -- 0.87009 0.87284 0.88125 0.88475 0.88620 Alpha virt. eigenvalues -- 0.89322 0.89733 0.90343 0.91048 0.91978 Alpha virt. eigenvalues -- 0.92551 0.92789 0.93770 0.94352 0.94830 Alpha virt. eigenvalues -- 0.95983 0.96470 0.96687 0.98233 0.99108 Alpha virt. eigenvalues -- 1.00308 1.00929 1.01848 1.02162 1.02418 Alpha virt. eigenvalues -- 1.04402 1.05712 1.07016 1.08672 1.10269 Alpha virt. eigenvalues -- 1.10935 1.11081 1.11407 1.12138 1.13422 Alpha virt. eigenvalues -- 1.13880 1.15511 1.16440 1.17546 1.18085 Alpha virt. eigenvalues -- 1.18949 1.20088 1.20749 1.21106 1.22225 Alpha virt. eigenvalues -- 1.22766 1.23743 1.25054 1.26831 1.27002 Alpha virt. eigenvalues -- 1.28280 1.29353 1.29639 1.30782 1.30908 Alpha virt. eigenvalues -- 1.32725 1.33288 1.34634 1.35068 1.35936 Alpha virt. eigenvalues -- 1.36582 1.36772 1.37162 1.37676 1.37792 Alpha virt. eigenvalues -- 1.38391 1.39173 1.40572 1.41059 1.42453 Alpha virt. eigenvalues -- 1.43205 1.43460 1.44318 1.45925 1.47033 Alpha virt. eigenvalues -- 1.47305 1.48539 1.49649 1.50079 1.50664 Alpha virt. eigenvalues -- 1.51241 1.51904 1.52385 1.53957 1.54608 Alpha virt. eigenvalues -- 1.55984 1.57044 1.59852 1.60818 1.62827 Alpha virt. eigenvalues -- 1.63927 1.66409 1.67398 1.68222 1.69616 Alpha virt. eigenvalues -- 1.70153 1.73650 1.74924 1.75286 1.75961 Alpha virt. eigenvalues -- 1.76657 1.77184 1.78131 1.79077 1.80038 Alpha virt. eigenvalues -- 1.80118 1.80545 1.81725 1.82128 1.83209 Alpha virt. eigenvalues -- 1.83505 1.84495 1.85366 1.86161 1.86985 Alpha virt. eigenvalues -- 1.87469 1.88614 1.88835 1.90009 1.90924 Alpha virt. eigenvalues -- 1.91718 1.92161 1.92661 1.93261 1.93712 Alpha virt. eigenvalues -- 1.94310 1.94418 1.95106 1.95827 1.96328 Alpha virt. eigenvalues -- 1.96522 1.97065 1.97504 1.98426 1.99023 Alpha virt. eigenvalues -- 2.00643 2.00934 2.02375 2.03366 2.05078 Alpha virt. eigenvalues -- 2.05359 2.06329 2.06722 2.07536 2.08014 Alpha virt. eigenvalues -- 2.09566 2.10122 2.10296 2.11298 2.11570 Alpha virt. eigenvalues -- 2.12014 2.13574 2.14499 2.15635 2.16193 Alpha virt. eigenvalues -- 2.17057 2.18210 2.21098 2.22558 2.22754 Alpha virt. eigenvalues -- 2.23217 2.24342 2.25309 2.26670 2.26770 Alpha virt. eigenvalues -- 2.27698 2.27977 2.28907 2.29702 2.30431 Alpha virt. eigenvalues -- 2.30917 2.32335 2.32537 2.33240 2.33635 Alpha virt. eigenvalues -- 2.35325 2.35525 2.36352 2.36879 2.37428 Alpha virt. eigenvalues -- 2.39267 2.39639 2.40282 2.40968 2.41452 Alpha virt. eigenvalues -- 2.41557 2.43599 2.44683 2.45086 2.45773 Alpha virt. eigenvalues -- 2.47706 2.48823 2.49284 2.50011 2.50381 Alpha virt. eigenvalues -- 2.51054 2.51811 2.52360 2.53450 2.54227 Alpha virt. eigenvalues -- 2.56234 2.56971 2.57494 2.57813 2.58793 Alpha virt. eigenvalues -- 2.59110 2.60038 2.61696 2.62530 2.63233 Alpha virt. eigenvalues -- 2.63634 2.64540 2.65444 2.65898 2.65941 Alpha virt. eigenvalues -- 2.66693 2.68960 2.69409 2.70423 2.70982 Alpha virt. eigenvalues -- 2.72365 2.73547 2.75066 2.75667 2.75988 Alpha virt. eigenvalues -- 2.77980 2.78285 2.80183 2.81698 2.82389 Alpha virt. eigenvalues -- 2.83447 2.83577 2.85071 2.87119 2.88369 Alpha virt. eigenvalues -- 2.90000 2.91395 2.92096 2.93605 2.95056 Alpha virt. eigenvalues -- 2.96504 2.97413 3.02636 3.04507 3.05473 Alpha virt. eigenvalues -- 3.06227 3.07458 3.08677 3.09424 3.13590 Alpha virt. eigenvalues -- 3.14922 3.17966 3.18453 3.19725 3.21958 Alpha virt. eigenvalues -- 3.23848 3.25650 3.26811 3.29901 3.33897 Alpha virt. eigenvalues -- 3.36392 3.37090 3.39099 3.40270 3.46444 Alpha virt. eigenvalues -- 3.47798 3.48528 3.49082 3.50211 3.52077 Alpha virt. eigenvalues -- 3.53381 3.57984 3.59368 3.78435 3.79662 Alpha virt. eigenvalues -- 3.84219 3.96656 4.04286 4.06390 4.07525 Alpha virt. eigenvalues -- 4.10916 4.12221 4.13941 4.16173 4.16723 Alpha virt. eigenvalues -- 4.19208 4.23948 4.26866 4.28390 4.31727 Alpha virt. eigenvalues -- 4.34731 4.39376 4.41568 4.43305 4.44916 Alpha virt. eigenvalues -- 4.46838 4.48807 4.54497 4.64612 4.65685 Alpha virt. eigenvalues -- 4.69680 4.76426 4.88108 4.91667 5.32578 Alpha virt. eigenvalues -- 5.76395 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.278550 -0.000067 0.000000 -0.000454 -0.000012 -0.000004 2 F -0.000067 9.099769 0.000000 0.000018 -0.000028 -0.000001 3 F 0.000000 0.000000 9.090386 0.000000 -0.000000 -0.000000 4 O -0.000454 0.000018 0.000000 8.240652 -0.003940 0.003038 5 N -0.000012 -0.000028 -0.000000 -0.003940 6.732098 0.289167 6 N -0.000004 -0.000001 -0.000000 0.003038 0.289167 6.795659 7 N -0.000000 -0.000000 0.000000 -0.000107 -0.076524 -0.068073 8 N -0.081574 -0.000000 0.000000 -0.018589 -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 0.000515 -0.118726 0.468007 11 C 0.000000 0.000030 -0.000002 0.001197 0.377953 -0.106623 12 C 0.001499 -0.006644 0.000000 -0.059571 0.242526 -0.055010 13 C 0.001231 0.001682 -0.000033 0.230857 -0.055086 -0.002807 14 C -0.057562 -0.007703 0.000000 -0.047367 0.004174 -0.000012 15 C 0.001023 -0.000111 -0.000000 -0.006444 -0.000103 0.000000 16 C 0.311466 0.000277 -0.000000 -0.010707 0.000048 -0.000048 17 C 0.313353 -0.000000 0.000000 -0.000047 0.000001 0.000002 18 C -0.083919 0.000000 0.000000 0.000535 -0.000001 -0.000001 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003305 -0.000000 -0.000000 0.000106 0.000000 -0.000006 21 C 0.000242 -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 -0.060682 0.003592 -0.051060 -0.004988 0.000075 27 C 0.000004 0.002904 -0.038127 -0.008994 0.000683 0.000044 28 C 0.000000 -0.000062 0.286377 0.000760 -0.000013 0.000002 29 C 0.000000 0.002934 -0.043153 -0.000007 0.000019 0.000000 30 C -0.000001 -0.042510 0.003325 -0.000063 -0.000000 0.000001 31 C -0.000025 0.279562 0.000109 0.003082 -0.001186 -0.000014 32 H 0.000000 -0.000000 -0.000000 0.000005 0.005445 -0.048069 33 H -0.000000 -0.000140 -0.000001 0.000042 -0.042339 0.003122 34 H 0.001018 0.000002 0.000000 0.283600 -0.000799 0.003333 35 H -0.001930 0.016407 -0.000000 0.003393 0.000001 -0.000002 36 H -0.027888 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000057 -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 0.000171 0.000000 -0.000007 41 H 0.000001 -0.000014 -0.000758 0.015970 -0.000077 0.000016 42 H -0.000000 -0.000018 -0.000929 0.000000 0.000000 0.000000 43 H 0.000000 0.000053 -0.000017 0.000000 0.000000 0.000000 44 H 0.000127 0.014575 -0.000000 0.003224 -0.032283 0.002904 45 H -0.001111 0.000122 -0.000000 -0.002064 -0.033796 0.005253 46 H 0.000119 -0.000005 0.000000 0.012348 -0.000002 -0.000001 47 H 0.002323 -0.000002 0.000000 0.000182 0.000001 0.000000 48 H -0.000236 0.000067 -0.000000 0.000046 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081574 -0.000000 -0.000000 0.000000 0.001499 2 F -0.000000 -0.000000 0.000000 0.000000 0.000030 -0.006644 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 4 O -0.000107 -0.018589 -0.000000 0.000515 0.001197 -0.059571 5 N -0.076524 -0.000028 -0.000000 -0.118726 0.377953 0.242526 6 N -0.068073 -0.000042 -0.000000 0.468007 -0.106623 -0.055010 7 N 6.771626 0.000000 0.000000 0.453058 0.505713 0.006155 8 N 0.000000 6.970841 -0.000000 0.000001 -0.000005 -0.005898 9 N 0.000000 -0.000000 6.743981 -0.000000 -0.000000 0.000000 10 C 0.453058 0.000001 -0.000000 4.724118 -0.127039 0.008903 11 C 0.505713 -0.000005 -0.000000 -0.127039 4.713401 -0.038896 12 C 0.006155 -0.005898 0.000000 0.008903 -0.038896 5.092129 13 C 0.000034 -0.002825 0.000000 0.000354 -0.004910 0.333872 14 C -0.000001 -0.062037 0.000000 0.000006 0.000167 -0.071918 15 C 0.000000 -0.005087 -0.000000 -0.000000 -0.000001 0.005324 16 C -0.000000 0.403023 0.000000 0.000002 -0.000012 -0.007720 17 C 0.000000 -0.103013 -0.000000 0.000000 0.000000 -0.000095 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H 0.000003 0.000716 0.000173 0.004721 -0.003087 -0.003295 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 -0.004852 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.510515 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.518269 -0.019776 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.019776 0.512239 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000008 0.542002 -0.026357 -0.025395 47 H -0.000000 -0.000001 -0.000003 -0.026357 0.546513 -0.025522 48 H -0.000001 -0.000006 -0.000003 -0.025395 -0.025522 0.543404 Mulliken charges: 1 1 S 0.340715 2 F -0.300412 3 F -0.300768 4 O -0.590184 5 N -0.282184 6 N -0.289908 7 N -0.520543 8 N -0.529656 9 N -0.536866 10 C 0.181012 11 C 0.274832 12 C -0.120630 13 C 0.240871 14 C -0.169345 15 C -0.378006 16 C 0.060246 17 C -0.395691 18 C 0.268941 19 C 0.282679 20 C 0.060366 21 C -0.154923 22 C -0.116220 23 C 0.040639 24 C -0.112848 25 C -0.144479 26 C -0.048978 27 C -0.184407 28 C 0.355691 29 C -0.187815 30 C -0.181174 31 C 0.330327 32 H 0.161421 33 H 0.186074 34 H 0.352973 35 H 0.171054 36 H 0.208139 37 H 0.162992 38 H 0.174925 39 H 0.174220 40 H 0.168970 41 H 0.177738 42 H 0.172004 43 H 0.175178 44 H 0.183120 45 H 0.183646 46 H 0.153923 47 H 0.150527 48 H 0.151810 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.340715 2 F -0.300412 3 F -0.300768 4 O -0.237210 5 N -0.282184 6 N -0.289908 7 N -0.520543 8 N -0.529656 9 N -0.536866 10 C 0.342433 11 C 0.460906 12 C 0.246137 13 C 0.240871 14 C 0.001710 15 C 0.078255 16 C 0.060246 17 C -0.187552 18 C 0.268941 19 C 0.282679 20 C 0.060366 21 C 0.008070 22 C 0.058705 23 C 0.040639 24 C 0.061372 25 C 0.024491 26 C -0.048978 27 C -0.006669 28 C 0.355691 29 C -0.015811 30 C -0.005996 31 C 0.330327 Electronic spatial extent (au): = 99688.0371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.1300 Y= 0.9542 Z= -3.1182 Tot= 11.5979 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.2874 YY= -186.1903 ZZ= -228.5186 XY= -91.2246 XZ= -84.7568 YZ= -6.5456 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3780 YY= 18.4751 ZZ= -23.8532 XY= -91.2246 XZ= -84.7568 YZ= -6.5456 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -296.4280 YYY= -4906.8914 ZZZ= -3820.2525 XYY= -942.4296 XXY= -1663.7037 XXZ= -1201.8664 XZZ= -943.7799 YZZ= -1535.6068 YYZ= -1172.1123 XYZ= -534.2181 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4158.1713 YYYY= -89999.3387 ZZZZ= -57369.6761 XXXY= -2181.8283 XXXZ= -2794.1728 YYYX= -10943.5045 YYYZ= -26524.9977 ZZZX= -11781.9406 ZZZY= -23581.5286 XXYY= -15953.7358 XXZZ= -10754.3689 YYZZ= -21244.7143 XXYZ= -8405.5193 YYXZ= -4737.3761 ZZXY= -5156.3867 N-N= 3.136216147762D+03 E-N=-1.047257208908D+04 KE= 1.781321641711D+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 0.001027496 -0.000633032 0.000589707 2 9 0.001575838 -0.000456692 -0.000705862 3 9 0.003054242 -0.000807884 -0.001530601 4 8 0.003389160 0.000144741 0.000696215 5 7 0.001259269 0.001715402 -0.002115063 6 7 0.000730155 0.001479225 -0.001364395 7 7 0.002729892 0.000022243 0.001151789 8 7 0.002295536 0.000148375 -0.000670333 9 7 0.001175891 -0.000592044 0.000961087 10 6 0.002832821 0.000001389 0.001789148 11 6 -0.005401139 -0.002420399 -0.000076783 12 6 -0.002820208 -0.000828126 -0.000140764 13 6 -0.002192711 0.000602862 -0.000969941 14 6 -0.000031018 0.000513892 0.000088366 15 6 0.000246144 0.000200953 -0.000153269 16 6 -0.001886765 0.000492007 0.000409959 17 6 -0.000223531 0.000011803 -0.000200758 18 6 -0.000461216 0.000307291 -0.000124748 19 6 -0.001793201 0.000979522 -0.001637496 20 6 -0.000458739 0.000051668 -0.000339862 21 6 -0.000802749 0.000584168 0.000961813 22 6 -0.000157533 -0.000032092 0.001551498 23 6 -0.000197793 0.000099165 -0.000086211 24 6 0.001645595 -0.000612455 -0.000837855 25 6 0.000571381 -0.000101357 -0.000347942 26 6 -0.000161922 0.000205033 0.000568093 27 6 0.000647610 0.000217339 -0.000368865 28 6 -0.003648352 0.000902636 0.001987507 29 6 0.000507859 -0.000103495 -0.000360856 30 6 -0.000180040 0.000035973 -0.000015516 31 6 -0.001244455 0.000389421 0.000493447 32 1 0.000392629 0.000017973 0.000255725 33 1 -0.000288182 -0.000014852 0.000417698 34 1 -0.001763172 -0.001639428 0.000732664 35 1 0.000366716 -0.000388112 0.000176847 36 1 -0.000392159 0.000203758 0.000074678 37 1 0.000224419 -0.000379733 0.000188202 38 1 -0.000574859 0.000237092 -0.000136145 39 1 -0.000152146 0.000018320 -0.000478528 40 1 0.000362301 -0.000304577 0.000065959 41 1 -0.000006237 -0.000253752 -0.000434484 42 1 -0.000380275 0.000158560 -0.000072079 43 1 0.000239162 0.000000622 -0.000205534 44 1 0.000496120 -0.000278210 0.000552471 45 1 -0.000479910 0.000199090 -0.000384489 46 1 -0.000030187 -0.000431359 0.000074723 47 1 0.000204113 0.000378637 0.000055245 48 1 -0.000245852 -0.000041562 -0.000084463 ------------------------------------------------------------------- Cartesian Forces: Max 0.005401139 RMS 0.001098068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004611399 RMS 0.000712530 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=-8.22790543D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05713201 RMS(Int)= 0.00062639 Iteration 2 RMS(Cart)= 0.00109283 RMS(Int)= 0.00000967 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00056 0.00000 -0.00179 -0.00178 3.28456 R2 3.24382 -0.00088 0.00000 -0.00273 -0.00274 3.24108 R3 2.56616 -0.00177 0.00000 -0.00331 -0.00331 2.56285 R4 2.53480 0.00349 0.00000 0.00613 0.00613 2.54093 R5 2.64697 0.00242 0.00000 0.00531 0.00531 2.65228 R6 1.84223 0.00157 0.00000 0.00299 0.00299 1.84522 R7 2.54866 0.00169 0.00000 0.00272 0.00272 2.55138 R8 2.54755 -0.00286 0.00000 -0.00538 -0.00538 2.54217 R9 2.71774 0.00237 0.00000 0.00593 0.00593 2.72367 R10 2.49635 0.00034 0.00000 0.00061 0.00062 2.49697 R11 2.56604 0.00023 0.00000 0.00077 0.00077 2.56681 R12 2.49023 0.00461 0.00000 0.00751 0.00751 2.49774 R13 2.46123 0.00085 0.00000 0.00135 0.00135 2.46258 R14 2.59958 0.00045 0.00000 0.00098 0.00098 2.60056 R15 2.19699 0.00163 0.00000 0.00129 0.00129 2.19828 R16 2.04303 0.00047 0.00000 0.00131 0.00131 2.04433 R17 2.04273 -0.00016 0.00000 -0.00045 -0.00045 2.04228 R18 2.93835 -0.00004 0.00000 -0.00014 -0.00014 2.93821 R19 2.06259 -0.00069 0.00000 -0.00198 -0.00198 2.06060 R20 2.06294 -0.00035 0.00000 -0.00100 -0.00100 2.06194 R21 2.95482 -0.00098 0.00000 -0.00368 -0.00368 2.95114 R22 2.87260 0.00073 0.00000 0.00241 0.00241 2.87501 R23 2.89666 -0.00003 0.00000 -0.00010 -0.00010 2.89656 R24 2.83740 -0.00021 0.00000 -0.00064 -0.00064 2.83676 R25 2.06714 -0.00055 0.00000 -0.00159 -0.00159 2.06555 R26 2.06362 0.00022 0.00000 0.00064 0.00064 2.06426 R27 2.06616 -0.00037 0.00000 -0.00107 -0.00107 2.06509 R28 2.06578 0.00006 0.00000 0.00018 0.00018 2.06596 R29 2.59151 0.00026 0.00000 0.00049 0.00048 2.59200 R30 2.04241 0.00022 0.00000 0.00062 0.00062 2.04303 R31 2.77206 -0.00016 0.00000 -0.00045 -0.00045 2.77161 R32 2.70247 -0.00099 0.00000 -0.00241 -0.00241 2.70006 R33 2.64938 0.00115 0.00000 0.00254 0.00254 2.65192 R34 2.64890 0.00133 0.00000 0.00291 0.00291 2.65181 R35 2.61866 -0.00017 0.00000 -0.00033 -0.00033 2.61832 R36 2.05211 -0.00027 0.00000 -0.00075 -0.00075 2.05136 R37 2.64961 0.00113 0.00000 0.00250 0.00250 2.65211 R38 2.05093 -0.00005 0.00000 -0.00015 -0.00015 2.05078 R39 2.64792 0.00093 0.00000 0.00204 0.00204 2.64996 R40 2.62030 -0.00031 0.00000 -0.00065 -0.00065 2.61966 R41 2.05097 0.00005 0.00000 0.00013 0.00013 2.05110 R42 2.04992 -0.00002 0.00000 -0.00005 -0.00005 2.04987 R43 2.63509 0.00069 0.00000 0.00151 0.00151 2.63660 R44 2.63868 0.00015 0.00000 0.00037 0.00037 2.63904 R45 2.62289 -0.00010 0.00000 -0.00022 -0.00022 2.62266 R46 2.04656 -0.00004 0.00000 -0.00012 -0.00012 2.04644 R47 2.62372 -0.00012 0.00000 -0.00028 -0.00029 2.62343 R48 2.63003 -0.00017 0.00000 -0.00038 -0.00038 2.62965 R49 2.04972 0.00007 0.00000 0.00020 0.00020 2.04992 R50 2.61955 0.00031 0.00000 0.00065 0.00065 2.62020 R51 2.05045 -0.00009 0.00000 -0.00027 -0.00027 2.05018 A1 1.56259 0.00028 0.00000 0.00065 0.00066 1.56325 A2 1.86042 -0.00162 0.00000 -0.01008 -0.01008 1.85035 A3 1.91552 -0.00057 0.00000 -0.00306 -0.00306 1.91246 A4 2.10058 0.00177 0.00000 0.00762 0.00762 2.10821 A5 2.26117 -0.00119 0.00000 -0.00423 -0.00423 2.25694 A6 1.78255 0.00235 0.00000 0.00879 0.00879 1.79134 A7 1.78328 0.00092 0.00000 0.00547 0.00547 1.78875 A8 1.96359 -0.00106 0.00000 -0.00371 -0.00370 1.95989 A9 2.01515 -0.00240 0.00000 -0.00990 -0.00989 2.00526 A10 2.11981 0.00119 0.00000 0.00487 0.00486 2.12467 A11 2.14820 0.00122 0.00000 0.00503 0.00503 2.15323 A12 1.92817 -0.00029 0.00000 -0.00125 -0.00126 1.92691 A13 2.14363 -0.00021 0.00000 -0.00159 -0.00159 2.14204 A14 2.21139 0.00050 0.00000 0.00282 0.00282 2.21421 A15 1.94110 -0.00079 0.00000 -0.00308 -0.00308 1.93802 A16 1.91278 -0.00018 0.00000 -0.00379 -0.00379 1.90899 A17 1.85838 0.00073 0.00000 0.00707 0.00707 1.86545 A18 1.93055 0.00060 0.00000 0.00247 0.00246 1.93301 A19 1.91935 -0.00001 0.00000 0.00079 0.00079 1.92014 A20 1.89994 -0.00036 0.00000 -0.00338 -0.00337 1.89657 A21 1.92148 0.00014 0.00000 -0.00281 -0.00287 1.91861 A22 1.92890 -0.00078 0.00000 -0.00871 -0.00876 1.92014 A23 1.86861 0.00048 0.00000 0.00767 0.00769 1.87630 A24 1.91484 -0.00031 0.00000 -0.00496 -0.00500 1.90984 A25 1.89900 -0.00023 0.00000 0.00186 0.00188 1.90087 A26 1.93038 0.00072 0.00000 0.00738 0.00740 1.93777 A27 1.93621 0.00056 0.00000 0.00119 0.00116 1.93737 A28 1.91501 -0.00154 0.00000 -0.01216 -0.01216 1.90285 A29 1.89021 0.00048 0.00000 0.00593 0.00594 1.89615 A30 1.91551 0.00061 0.00000 0.00091 0.00089 1.91639 A31 1.91164 -0.00048 0.00000 0.00059 0.00057 1.91222 A32 1.89462 0.00036 0.00000 0.00368 0.00370 1.89832 A33 1.91638 0.00044 0.00000 0.00361 0.00360 1.91998 A34 1.93361 -0.00049 0.00000 -0.00428 -0.00428 1.92933 A35 1.92708 0.00012 0.00000 0.00115 0.00115 1.92823 A36 1.89999 -0.00007 0.00000 -0.00126 -0.00126 1.89873 A37 1.89182 -0.00001 0.00000 0.00241 0.00240 1.89422 A38 1.89416 0.00001 0.00000 -0.00157 -0.00158 1.89259 A39 1.98109 0.00042 0.00000 0.00181 0.00180 1.98288 A40 2.14705 0.00116 0.00000 0.00456 0.00453 2.15158 A41 2.15505 -0.00158 0.00000 -0.00639 -0.00642 2.14863 A42 1.92694 -0.00016 0.00000 -0.00096 -0.00096 1.92598 A43 2.11199 -0.00030 0.00000 -0.00181 -0.00181 2.11018 A44 2.24383 0.00046 0.00000 0.00290 0.00290 2.24673 A45 1.99046 0.00052 0.00000 0.00221 0.00221 1.99267 A46 2.08318 -0.00027 0.00000 -0.00112 -0.00112 2.08207 A47 2.20946 -0.00025 0.00000 -0.00106 -0.00106 2.20839 A48 2.11744 -0.00031 0.00000 -0.00130 -0.00130 2.11614 A49 2.08919 -0.00018 0.00000 -0.00079 -0.00079 2.08841 A50 2.07655 0.00049 0.00000 0.00208 0.00208 2.07863 A51 2.10785 -0.00032 0.00000 -0.00126 -0.00126 2.10658 A52 2.09504 0.00051 0.00000 0.00283 0.00283 2.09787 A53 2.08006 -0.00019 0.00000 -0.00149 -0.00149 2.07857 A54 2.09101 -0.00056 0.00000 -0.00232 -0.00232 2.08869 A55 2.10481 -0.00037 0.00000 -0.00285 -0.00285 2.10196 A56 2.08731 0.00092 0.00000 0.00518 0.00518 2.09249 A57 2.09369 -0.00041 0.00000 -0.00170 -0.00170 2.09199 A58 2.09723 -0.00079 0.00000 -0.00325 -0.00325 2.09399 A59 2.09226 0.00120 0.00000 0.00494 0.00494 2.09720 A60 2.09213 -0.00086 0.00000 -0.00375 -0.00375 2.08838 A61 2.08765 0.00094 0.00000 0.00502 0.00502 2.09267 A62 2.10341 -0.00008 0.00000 -0.00127 -0.00127 2.10213 A63 2.10649 0.00005 0.00000 0.00033 0.00033 2.10682 A64 2.07896 0.00045 0.00000 0.00279 0.00279 2.08175 A65 2.09772 -0.00050 0.00000 -0.00313 -0.00313 2.09459 A66 2.09785 0.00075 0.00000 0.00297 0.00297 2.10081 A67 2.13706 -0.00012 0.00000 -0.00050 -0.00050 2.13656 A68 2.04738 -0.00063 0.00000 -0.00232 -0.00232 2.04506 A69 2.09471 0.00004 0.00000 0.00025 0.00024 2.09495 A70 2.08446 0.00033 0.00000 0.00210 0.00209 2.08655 A71 2.10392 -0.00037 0.00000 -0.00224 -0.00226 2.10166 A72 2.07437 -0.00060 0.00000 -0.00235 -0.00235 2.07202 A73 2.07677 0.00013 0.00000 0.00054 0.00054 2.07731 A74 2.13204 0.00047 0.00000 0.00181 0.00181 2.13385 A75 2.06618 -0.00034 0.00000 -0.00166 -0.00166 2.06452 A76 2.09500 0.00059 0.00000 0.00344 0.00344 2.09843 A77 2.12201 -0.00025 0.00000 -0.00178 -0.00178 2.12023 A78 2.08173 0.00008 0.00000 0.00032 0.00032 2.08205 A79 2.12207 -0.00034 0.00000 -0.00205 -0.00205 2.12001 A80 2.07939 0.00027 0.00000 0.00173 0.00173 2.08112 A81 2.08528 -0.00045 0.00000 -0.00185 -0.00186 2.08342 A82 2.05352 0.00007 0.00000 0.00023 0.00023 2.05375 A83 2.14433 0.00038 0.00000 0.00161 0.00161 2.14594 A84 3.13973 0.00011 0.00000 0.00626 0.00626 3.14599 A85 3.14472 -0.00014 0.00000 -0.00799 -0.00799 3.13673 D1 -0.00078 -0.00003 0.00000 -0.00301 -0.00302 -0.00380 D2 -3.14071 0.00014 0.00000 0.00940 0.00945 -3.13127 D3 0.00840 0.00002 0.00000 0.00177 0.00177 0.01017 D4 -3.10463 -0.00008 0.00000 -0.00283 -0.00282 -3.10745 D5 1.18929 0.00074 0.00000 0.05247 0.05248 1.24177 D6 -0.92880 0.00155 0.00000 0.06626 0.06624 -0.86256 D7 -3.03232 0.00082 0.00000 0.05761 0.05762 -2.97470 D8 0.01233 -0.00003 0.00000 -0.00221 -0.00222 0.01011 D9 3.04806 -0.00008 0.00000 0.00042 0.00042 3.04848 D10 -0.01516 0.00011 0.00000 0.00408 0.00407 -0.01109 D11 3.12939 0.00025 0.00000 0.00836 0.00834 3.13773 D12 -3.03822 -0.00007 0.00000 0.00019 0.00019 -3.03803 D13 0.10634 0.00007 0.00000 0.00446 0.00446 0.11080 D14 -1.58724 0.00016 0.00000 0.00801 0.00801 -1.57923 D15 2.55583 0.00006 0.00000 0.00956 0.00956 2.56539 D16 0.50357 0.00017 0.00000 0.01159 0.01159 0.51516 D17 1.42501 0.00020 0.00000 0.01154 0.01154 1.43655 D18 -0.71510 0.00009 0.00000 0.01310 0.01309 -0.70201 D19 -2.76737 0.00020 0.00000 0.01512 0.01513 -2.75224 D20 -0.00606 -0.00002 0.00000 -0.00017 -0.00016 -0.00622 D21 3.12778 0.00001 0.00000 0.00010 0.00010 3.12788 D22 -0.00260 0.00009 0.00000 0.00248 0.00247 -0.00012 D23 -3.13629 0.00006 0.00000 0.00221 0.00221 -3.13408 D24 0.01047 -0.00010 0.00000 -0.00376 -0.00377 0.00670 D25 -3.13423 -0.00024 0.00000 -0.00825 -0.00827 3.14069 D26 -0.00714 0.00003 0.00000 0.00339 0.00339 -0.00375 D27 3.13277 -0.00014 0.00000 -0.00907 -0.00904 3.12374 D28 0.01400 -0.00001 0.00000 -0.00200 -0.00199 0.01201 D29 -3.14046 0.00002 0.00000 0.00067 0.00068 -3.13979 D30 0.88130 0.00096 0.00000 0.06700 0.06700 0.94830 D31 3.00776 -0.00012 0.00000 0.05108 0.05108 3.05884 D32 -1.16145 0.00044 0.00000 0.05825 0.05825 -1.10319 D33 3.01113 0.00061 0.00000 0.06177 0.06177 3.07289 D34 -1.14560 -0.00047 0.00000 0.04585 0.04585 -1.09975 D35 0.96838 0.00009 0.00000 0.05302 0.05301 1.02140 D36 -1.17290 0.00054 0.00000 0.05966 0.05966 -1.11324 D37 0.95356 -0.00054 0.00000 0.04373 0.04374 0.99729 D38 3.06754 0.00002 0.00000 0.05091 0.05090 3.11844 D39 -1.02053 -0.00044 0.00000 -0.02310 -0.02308 -1.04361 D40 1.09888 -0.00034 0.00000 -0.02930 -0.02926 1.06962 D41 -3.11900 -0.00050 0.00000 -0.02831 -0.02830 3.13589 D42 3.14064 0.00009 0.00000 -0.01065 -0.01067 3.12996 D43 -1.02313 0.00019 0.00000 -0.01685 -0.01686 -1.03999 D44 1.04217 0.00004 0.00000 -0.01586 -0.01589 1.02628 D45 1.04568 0.00012 0.00000 -0.01444 -0.01445 1.03123 D46 -3.11809 0.00022 0.00000 -0.02064 -0.02064 -3.13873 D47 -1.05279 0.00006 0.00000 -0.01965 -0.01967 -1.07246 D48 -0.04909 -0.00003 0.00000 0.02252 0.02253 -0.02656 D49 3.13921 -0.00008 0.00000 0.01864 0.01865 -3.12532 D50 2.02708 0.00028 0.00000 0.02448 0.02448 2.05156 D51 -1.06780 0.00023 0.00000 0.02060 0.02060 -1.04720 D52 -2.15167 0.00020 0.00000 0.02410 0.02410 -2.12758 D53 1.03663 0.00015 0.00000 0.02023 0.02021 1.05684 D54 0.99809 -0.00043 0.00000 0.00058 0.00058 0.99867 D55 3.09734 -0.00054 0.00000 -0.00139 -0.00139 3.09594 D56 -1.08689 -0.00077 0.00000 -0.00539 -0.00540 -1.09229 D57 -1.12103 0.00073 0.00000 0.01446 0.01447 -1.10657 D58 0.97821 0.00062 0.00000 0.01249 0.01249 0.99070 D59 3.07717 0.00039 0.00000 0.00848 0.00849 3.08565 D60 3.08377 0.00022 0.00000 0.00905 0.00905 3.09282 D61 -1.10017 0.00010 0.00000 0.00708 0.00708 -1.09309 D62 0.99879 -0.00013 0.00000 0.00307 0.00307 1.00186 D63 2.33916 0.00010 0.00000 0.02614 0.02614 2.36530 D64 -0.80060 0.00028 0.00000 0.03978 0.03976 -0.76084 D65 -1.81223 0.00019 0.00000 0.02032 0.02033 -1.79190 D66 1.33120 0.00038 0.00000 0.03395 0.03395 1.36515 D67 0.27659 0.00018 0.00000 0.02379 0.02380 0.30039 D68 -2.86317 0.00037 0.00000 0.03743 0.03742 -2.82575 D69 -0.01428 -0.00002 0.00000 -0.00033 -0.00033 -0.01461 D70 3.14128 -0.00006 0.00000 -0.00322 -0.00323 3.13805 D71 3.09600 0.00008 0.00000 0.00461 0.00461 3.10061 D72 -0.03162 0.00004 0.00000 0.00171 0.00172 -0.02990 D73 2.84878 0.00001 0.00000 0.00125 0.00125 2.85003 D74 -0.29227 0.00004 0.00000 0.00318 0.00318 -0.28909 D75 -0.30745 0.00005 0.00000 0.00431 0.00431 -0.30315 D76 2.83468 0.00009 0.00000 0.00624 0.00624 2.84092 D77 3.12862 0.00006 0.00000 0.00297 0.00297 3.13160 D78 -0.03686 0.00014 0.00000 0.00664 0.00665 -0.03021 D79 -0.01351 0.00002 0.00000 0.00105 0.00105 -0.01246 D80 3.10419 0.00010 0.00000 0.00472 0.00472 3.10892 D81 -3.13201 -0.00007 0.00000 -0.00318 -0.00318 -3.13519 D82 0.00313 -0.00010 0.00000 -0.00467 -0.00467 -0.00155 D83 0.01012 -0.00003 0.00000 -0.00129 -0.00129 0.00883 D84 -3.13794 -0.00006 0.00000 -0.00278 -0.00278 -3.14072 D85 0.00699 0.00001 0.00000 0.00037 0.00037 0.00736 D86 3.13735 0.00004 0.00000 0.00147 0.00147 3.13882 D87 -3.11091 -0.00008 0.00000 -0.00333 -0.00332 -3.11424 D88 0.01945 -0.00005 0.00000 -0.00222 -0.00222 0.01723 D89 3.14119 -0.00003 0.00000 -0.00145 -0.00145 3.13974 D90 0.00305 -0.00003 0.00000 -0.00158 -0.00158 0.00147 D91 0.01072 -0.00005 0.00000 -0.00249 -0.00249 0.00822 D92 -3.12742 -0.00005 0.00000 -0.00262 -0.00262 -3.13005 D93 3.13866 0.00003 0.00000 0.00121 0.00121 3.13987 D94 -0.00083 0.00006 0.00000 0.00293 0.00293 0.00210 D95 -0.00639 0.00003 0.00000 0.00135 0.00134 -0.00505 D96 3.13730 0.00007 0.00000 0.00306 0.00306 3.14036 D97 -0.00027 0.00000 0.00000 0.00010 0.00010 -0.00017 D98 -3.13534 0.00003 0.00000 0.00158 0.00158 -3.13376 D99 3.13920 -0.00004 0.00000 -0.00163 -0.00162 3.13758 D100 0.00414 -0.00000 0.00000 -0.00014 -0.00014 0.00399 D101 -3.09797 -0.00006 0.00000 -0.00359 -0.00359 -3.10157 D102 0.02883 0.00011 0.00000 0.00408 0.00409 0.03292 D103 -0.00074 -0.00001 0.00000 0.00013 0.00013 -0.00062 D104 3.12606 0.00017 0.00000 0.00780 0.00781 3.13387 D105 -0.03498 0.00012 0.00000 0.00539 0.00539 -0.02959 D106 3.09508 0.00008 0.00000 0.00363 0.00363 3.09871 D107 -3.13114 0.00004 0.00000 0.00149 0.00149 -3.12965 D108 -0.00107 0.00000 0.00000 -0.00028 -0.00027 -0.00135 D109 3.14142 -0.00002 0.00000 -0.00116 -0.00116 3.14027 D110 0.00224 0.00000 0.00000 -0.00005 -0.00005 0.00219 D111 0.01478 -0.00020 0.00000 -0.00895 -0.00894 0.00584 D112 -3.12440 -0.00018 0.00000 -0.00784 -0.00783 -3.13224 D113 -3.14104 0.00003 0.00000 0.00121 0.00122 -3.13982 D114 -0.00148 0.00005 0.00000 0.00194 0.00195 0.00047 D115 -0.00185 0.00000 0.00000 0.00010 0.00010 -0.00175 D116 3.13771 0.00002 0.00000 0.00083 0.00083 3.13854 D117 0.00003 -0.00001 0.00000 -0.00023 -0.00023 -0.00020 D118 3.14154 -0.00002 0.00000 -0.00085 -0.00085 3.14069 D119 -3.13950 -0.00002 0.00000 -0.00098 -0.00098 -3.14047 D120 0.00201 -0.00004 0.00000 -0.00159 -0.00159 0.00042 D121 3.13170 -0.00003 0.00000 -0.00141 -0.00141 3.13029 D122 0.00144 0.00001 0.00000 0.00033 0.00033 0.00177 D123 -0.00981 -0.00002 0.00000 -0.00081 -0.00081 -0.01062 D124 -3.14007 0.00002 0.00000 0.00093 0.00093 -3.13914 Item Value Threshold Converged? Maximum Force 0.004611 0.000002 NO RMS Force 0.000713 0.000001 NO Maximum Displacement 0.229552 0.000006 NO RMS Displacement 0.057151 0.000004 NO Predicted change in Energy=-4.335322D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.025993 7.924287 6.683946 2 9 0 -1.995520 10.847220 2.838855 3 9 0 2.461647 9.463803 0.066269 4 8 0 1.002126 8.350500 4.503696 5 7 0 1.072405 11.106662 5.124482 6 7 0 2.075389 10.809860 5.978169 7 7 0 2.741042 12.377758 4.494785 8 7 0 -0.542192 7.364866 6.457287 9 7 0 3.877149 4.388703 11.895544 10 6 0 3.050718 11.599157 5.563828 11 6 0 1.489300 12.034913 4.244557 12 6 0 -0.166513 10.370891 5.157374 13 6 0 -0.113886 9.146019 4.201122 14 6 0 -1.423886 8.310000 4.355393 15 6 0 -1.417277 7.099822 3.414710 16 6 0 -1.544422 7.847341 5.778370 17 6 0 -2.215994 7.257897 8.040936 18 6 0 -0.896024 7.031440 7.744705 19 6 0 3.062705 4.837342 11.196529 20 6 0 0.118082 6.474925 8.646377 21 6 0 -0.081687 6.442393 10.035039 22 6 0 0.878967 5.903266 10.875428 23 6 0 2.068356 5.392165 10.333431 24 6 0 2.284168 5.428583 8.948318 25 6 0 1.314061 5.966515 8.116906 26 6 0 0.051807 9.642451 2.772583 27 6 0 1.188762 9.307068 2.036705 28 6 0 1.355244 9.802681 0.751095 29 6 0 0.421776 10.637655 0.152159 30 6 0 -0.716573 10.980314 0.875458 31 6 0 -0.880654 10.481474 2.158718 32 1 0 4.014906 11.617643 6.054056 33 1 0 0.854472 12.424605 3.461548 34 1 0 0.803072 7.920675 5.357557 35 1 0 -2.277316 8.951328 4.120678 36 1 0 -2.748246 7.051331 8.959014 37 1 0 -0.986857 6.858333 10.466363 38 1 0 0.721133 5.882636 11.948917 39 1 0 3.206057 5.033161 8.533772 40 1 0 1.471853 5.990964 7.043976 41 1 0 1.940408 8.664551 2.478216 42 1 0 0.586633 11.008417 -0.853868 43 1 0 -1.478670 11.629845 0.457915 44 1 0 -0.988907 11.035004 4.889705 45 1 0 -0.308855 10.035829 6.185983 46 1 0 -0.539603 6.479486 3.609951 47 1 0 -2.315510 6.495014 3.561648 48 1 0 -1.387007 7.426220 2.371752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.938637 0.000000 3 F 8.733725 5.428389 0.000000 4 O 4.600097 4.241602 4.802125 0.000000 5 N 5.418146 3.834523 5.496772 2.826083 0.000000 6 N 5.903284 5.140913 6.075493 3.061767 1.350130 7 N 7.608189 5.245919 5.308573 4.386652 2.190104 8 N 2.556090 5.228002 7.367068 2.678229 4.287695 9 N 9.344222 12.578724 12.949596 8.865721 9.942074 10 C 7.189281 5.784065 5.927048 3.984267 2.085498 11 C 6.575389 3.940886 5.001416 3.725506 1.345258 12 C 4.061148 2.991269 5.800809 2.423839 1.441304 13 C 4.017140 2.879306 4.881738 1.403526 2.470628 14 C 2.852662 3.010671 5.901289 2.430878 3.826785 15 C 3.735722 3.835227 5.643271 2.933189 5.017629 16 C 1.738114 4.224158 7.161679 2.891863 4.230665 17 C 1.715107 6.324040 9.504823 4.905318 5.842282 18 C 2.541486 6.311611 8.726323 3.980833 5.229504 19 C 8.183207 11.469742 12.068475 7.834684 8.951839 20 C 3.979572 7.570441 9.383173 4.632615 5.896394 21 C 4.700508 8.651608 10.722585 5.950738 6.870291 22 C 6.074682 9.863664 11.490005 6.826645 7.757972 23 C 6.758903 10.121333 11.052037 6.623775 7.796187 24 C 6.289175 9.219701 9.757319 5.471370 6.952026 25 C 4.972154 7.914066 8.852160 4.340043 5.952656 26 C 5.265330 2.376428 3.628137 2.359872 2.952451 27 C 6.424414 3.627005 2.351046 2.652528 3.575815 28 C 7.610672 4.083800 1.344601 4.039249 4.572404 29 C 7.868528 3.620162 2.355075 4.950128 5.036595 30 C 6.957821 2.346987 3.613263 4.799371 4.612008 31 C 5.623111 1.356202 4.072465 3.685760 3.605697 32 H 7.975708 6.859759 6.550208 4.706876 3.127863 33 H 6.759787 3.316375 4.783020 4.207875 2.133030 34 H 4.052291 4.768715 5.755853 0.976448 3.205835 35 H 2.861062 2.305837 6.257686 3.355956 4.107763 36 H 2.452576 7.240975 10.585080 5.966824 6.763632 37 H 4.427303 8.666458 11.262442 6.460342 7.129134 38 H 6.777110 10.724763 12.532018 7.848607 8.601555 39 H 7.114697 9.658766 9.585580 5.666001 7.284445 40 H 4.908969 7.299927 7.856761 3.498724 5.478538 41 H 6.549909 4.515046 2.593835 2.254234 3.704060 42 H 8.909633 4.508847 2.597723 5.995052 5.998858 43 H 7.408700 2.559006 4.513449 5.768604 5.344020 44 H 4.128629 2.292273 6.135188 3.364488 2.075876 45 H 3.476984 3.834900 6.741943 2.718289 2.044834 46 H 4.209398 4.668124 5.520084 2.583873 5.128658 47 H 3.506616 4.423406 6.622130 3.916248 5.931924 48 H 4.639975 3.505954 4.927386 3.332782 5.212665 6 7 8 9 10 6 N 0.000000 7 N 2.258722 0.000000 8 N 4.353076 6.305564 0.000000 9 N 8.915881 10.949292 7.613328 0.000000 10 C 1.321338 1.358298 5.624633 9.631420 0.000000 11 C 2.202195 1.321747 5.552700 11.077182 2.090069 12 C 2.427452 3.594498 3.296528 9.876270 3.467624 13 C 3.274017 4.322151 2.906241 9.887596 4.229607 14 C 4.596480 5.823462 2.467513 10.016557 5.683393 15 C 5.703896 6.805497 3.176995 10.358845 6.695200 16 C 4.681824 6.366905 1.303141 8.875552 5.936116 17 C 5.940322 7.959923 2.306729 7.759941 7.260913 18 C 5.121172 7.236943 1.376160 6.855414 6.418492 19 C 7.992312 10.093301 6.468700 1.163279 8.800546 20 C 5.453627 7.678481 2.453583 5.388877 6.660346 21 C 6.339238 8.595974 3.723350 4.832339 7.509720 22 C 7.034859 9.278954 4.865792 3.510504 8.085343 23 C 6.951243 9.129119 5.072573 2.592078 7.889289 24 C 6.150083 8.266422 4.235887 3.507860 7.079431 25 C 5.349002 7.500672 2.855766 4.830840 6.423460 26 C 3.966549 4.204744 4.372330 11.201050 4.540178 27 C 4.310410 4.228578 5.129318 11.340831 4.600125 28 C 5.371714 4.750439 6.488746 12.643967 5.409654 29 C 6.058587 5.221623 7.169033 13.743948 6.092781 30 C 5.819086 5.196872 6.652721 13.637959 6.046178 31 C 4.840891 4.708479 5.320291 12.432390 5.319744 32 H 2.102379 2.152169 6.246268 9.295135 1.081815 33 H 3.229771 2.151492 6.043681 12.035140 3.150309 34 H 3.217350 4.936162 1.824298 8.041769 4.315749 35 H 5.084335 6.088046 3.314704 10.915289 6.122225 36 H 6.802899 8.856210 3.350167 7.720664 8.114062 37 H 6.718319 8.945448 4.065341 5.639165 7.925420 38 H 7.858842 10.091122 5.826749 3.492151 8.881157 39 H 6.417147 8.394806 4.878320 3.488151 7.208120 40 H 4.972118 6.992879 2.507625 5.647159 6.011279 41 H 4.107340 4.300636 4.866774 10.522353 4.400648 42 H 6.995180 5.926606 8.246375 14.737558 6.899819 43 H 6.616412 5.887415 7.420209 14.558100 6.825441 44 H 3.259656 3.983902 4.015816 10.813584 4.134161 45 H 2.515339 4.200792 2.694828 9.056034 3.757366 46 H 5.585587 6.806995 2.981816 9.619258 6.551265 47 H 6.613431 7.813203 3.505143 10.594310 7.671858 48 H 6.036841 6.787178 4.172418 11.297808 6.877220 11 12 13 14 15 11 C 0.000000 12 C 2.518714 0.000000 13 C 3.304210 1.554831 0.000000 14 C 4.730108 2.543902 1.561675 0.000000 15 C 5.787224 3.911673 2.550332 1.532795 0.000000 16 C 5.393683 2.941526 2.494135 1.501149 2.482306 17 C 7.138738 4.712328 4.767393 3.913768 4.697329 18 C 6.555574 4.287004 4.200020 3.660709 4.361793 19 C 10.129686 8.804511 8.808584 8.887632 9.259901 20 C 7.222861 5.237622 5.191227 4.915049 5.488002 21 C 8.202070 6.263538 6.430025 6.127629 6.785630 22 C 9.051964 7.331360 7.486492 7.321636 7.897265 23 C 9.029717 7.521563 7.513908 7.513085 7.933122 24 C 8.148667 6.693541 6.488903 6.568652 6.864004 25 C 7.200782 5.509035 5.242294 5.209344 5.554750 26 C 3.155467 2.503102 1.521388 2.541335 3.005910 27 C 3.522226 3.564698 2.531310 3.632684 3.682699 28 C 4.147904 4.696158 3.806866 4.789846 4.699698 29 C 4.454174 5.046725 4.348105 5.147002 5.151953 30 C 4.162798 4.359905 3.845506 4.443064 4.690097 31 C 3.518605 3.084504 2.557886 3.136205 3.647060 32 H 3.134818 4.454514 5.156473 6.588355 7.542246 33 H 1.080727 2.852363 3.497687 4.787468 5.789331 34 H 4.317017 2.642674 1.918234 2.472903 3.062419 35 H 4.869419 2.746888 2.173662 1.093040 2.160123 36 H 8.063435 5.668976 5.827959 4.952929 5.702030 37 H 8.463995 6.418442 6.726725 6.296212 7.068903 38 H 9.889275 8.188859 8.448388 8.255593 8.881838 39 H 8.388633 7.160004 6.834434 7.045062 7.200771 40 H 6.660808 5.042546 4.533294 4.581671 4.769508 41 H 3.831815 3.811641 2.724030 3.868847 3.820922 42 H 5.278488 6.091691 5.432511 6.201616 6.124829 43 H 4.828208 5.039012 4.695064 5.120030 5.409945 44 H 2.749099 1.090424 2.192731 2.810754 4.224307 45 H 3.316449 1.091130 2.183906 2.751879 4.186728 46 H 5.948272 4.204373 2.764257 2.165276 1.092358 47 H 6.755252 4.710304 3.504840 2.172372 1.092798 48 H 5.746355 4.233247 2.815162 2.171925 1.093258 16 17 18 19 20 16 C 0.000000 17 C 2.432623 0.000000 18 C 2.225441 1.371625 0.000000 19 C 7.722834 6.609200 5.692161 0.000000 20 C 3.587883 2.535255 1.466674 4.225608 0.000000 21 C 4.715157 3.032617 2.501150 3.716510 1.403335 22 C 5.969274 4.410006 3.771577 2.451125 2.423718 23 C 6.310993 5.205012 4.263364 1.428810 2.796800 24 C 5.527844 4.941780 3.759183 2.451559 2.424444 25 C 4.144537 3.759619 2.481346 3.717104 1.403277 26 C 3.847743 6.211647 5.695415 10.154676 6.673759 27 C 4.858103 7.200157 6.488920 10.363035 7.270155 28 C 6.124126 8.507141 7.852297 11.690898 8.656789 29 C 6.580733 8.978496 8.508122 12.751323 9.464264 30 C 5.877024 8.212717 7.925425 12.591408 9.021217 31 C 4.525608 6.839229 6.565532 11.361704 7.690229 32 H 6.722895 7.859975 6.928838 8.562956 6.953627 33 H 5.663365 7.556019 7.106046 11.057703 7.926122 34 H 2.386041 4.093233 3.062049 6.979002 3.657286 35 H 2.122231 4.270818 4.327529 9.772839 5.687922 36 H 3.492752 1.081124 2.214874 6.608735 2.940378 37 H 4.823514 2.748296 2.728670 4.584376 2.163387 38 H 6.860646 5.078424 4.648694 2.672394 3.408996 39 H 6.170810 5.881409 4.630639 2.673792 3.409832 40 H 3.761091 4.024831 2.679637 4.594056 2.152813 41 H 4.868562 7.085069 6.200670 9.587286 6.794229 42 H 7.649862 10.051798 9.589060 13.763181 10.536923 43 H 6.528315 8.784063 8.636093 13.493703 9.806820 44 H 3.355520 5.069766 4.918147 9.726387 6.011017 45 H 2.546027 3.846418 3.435219 7.968516 4.349235 46 H 2.753676 4.801024 4.186631 8.557419 5.079188 47 H 2.708731 4.544878 4.449794 9.484961 5.637131 48 H 3.436156 5.731945 5.409763 10.216600 6.522359 21 22 23 24 25 21 C 0.000000 22 C 1.385556 0.000000 23 C 2.411369 1.403436 0.000000 24 C 2.793930 2.431803 1.402298 0.000000 25 C 2.419464 2.793340 2.410771 1.386262 0.000000 26 C 7.937346 8.962242 8.904932 7.802552 6.608145 27 C 8.590329 9.476543 9.216063 8.000809 6.938577 28 C 9.977370 10.859760 10.572716 9.337563 8.305001 29 C 10.748257 11.730813 11.570855 10.391119 9.276472 30 C 10.241765 11.327911 11.332983 10.246816 9.038819 31 C 8.887573 10.001864 10.070930 9.035843 7.791125 32 H 7.708016 8.107642 7.801198 7.048168 6.594329 33 H 8.937227 9.873909 9.907144 9.005165 7.974366 34 H 4.984672 5.875593 5.723078 4.614946 3.419629 35 H 6.789346 8.054778 8.375608 7.518176 6.146295 36 H 2.939248 4.259973 5.276506 5.287591 4.288160 37 H 1.085532 2.135600 3.391408 3.879208 3.407274 38 H 2.149599 1.085227 2.159946 3.413626 3.878519 39 H 3.879303 3.414056 2.159170 1.085396 2.150482 40 H 3.400549 3.878045 3.396305 2.145378 1.084747 41 H 8.132185 8.903063 8.510539 7.242367 6.282240 42 H 11.826391 12.795484 12.605294 11.406095 10.316236 43 H 10.981007 12.119271 12.207205 11.166984 9.926369 44 H 6.956262 8.102627 8.415618 7.656194 6.434911 45 H 5.270637 6.362381 6.664538 5.964979 4.787655 46 H 6.441492 7.425060 7.293072 6.129946 4.900189 47 H 6.848178 8.002889 8.141966 7.163137 5.848374 48 H 7.835671 8.931211 8.914328 7.792259 6.514085 26 27 28 29 30 26 C 0.000000 27 C 1.395230 0.000000 28 C 2.410609 1.387854 0.000000 29 C 2.827355 2.431099 1.388261 0.000000 30 C 2.445275 2.789005 2.386360 1.391551 0.000000 31 C 1.396521 2.382561 2.727893 2.397290 1.386551 32 H 5.511407 5.428164 6.203973 6.978778 7.043505 33 H 2.976462 3.443976 3.804184 3.785826 3.352913 34 H 3.195466 3.619241 5.006629 5.884177 5.635595 35 H 2.778457 4.059950 5.027364 5.087037 4.133299 36 H 7.268158 8.276880 9.580109 10.023545 9.214580 37 H 8.247690 9.043714 10.418304 11.074761 10.442665 38 H 9.939281 10.497494 11.881080 12.722552 12.274968 39 H 8.024098 8.034155 9.313640 10.460116 10.459706 40 H 5.796092 6.012441 7.358201 8.378039 8.230032 41 H 2.147034 1.082928 2.149582 3.407334 3.871840 42 H 3.911911 3.407720 2.149528 1.084772 2.165572 43 H 3.413178 3.873379 3.384605 2.165554 1.084907 44 H 2.739433 3.983418 4.913426 4.959058 4.023846 45 H 3.454869 4.471069 5.688724 6.107622 5.409248 46 H 3.324950 3.668456 4.775681 5.492809 5.269367 47 H 4.016612 4.744789 5.684567 6.023191 5.467187 48 H 2.672551 3.206934 3.974171 4.302512 3.914072 31 32 33 34 35 31 C 0.000000 32 H 6.358541 0.000000 33 H 2.912694 4.166609 0.000000 34 H 4.430033 4.946571 4.887011 0.000000 35 H 2.853296 7.102060 4.722944 3.475760 0.000000 36 H 7.842053 8.661999 8.489628 5.132067 5.219316 37 H 9.063961 8.193725 9.134621 5.516549 6.805412 38 H 10.934488 8.859382 10.716836 6.899735 8.926864 39 H 9.328806 7.082277 9.267732 4.919392 8.055732 40 H 7.040220 6.253525 7.389633 2.648596 5.600508 41 H 3.370709 5.080445 4.035370 3.183943 4.535320 42 H 3.392090 7.735866 4.549741 6.939942 6.097534 43 H 2.137548 7.841959 3.885487 6.555210 4.607398 44 H 2.788620 5.170429 2.714530 3.623412 2.567704 45 H 4.091994 4.605915 3.805539 2.529139 3.052289 46 H 4.270632 7.288200 6.108184 2.633236 3.064391 47 H 4.463058 8.516314 6.724497 3.870834 2.519415 48 H 3.104247 7.765826 5.585314 3.735768 2.485426 36 37 38 39 40 36 H 0.000000 37 H 2.326336 0.000000 38 H 4.726729 2.463166 0.000000 39 H 6.301394 4.964543 4.308093 0.000000 40 H 4.754049 4.302362 4.963242 2.478779 0.000000 41 H 8.160068 8.697230 9.945847 7.173467 5.311664 42 H 11.093809 12.159223 13.791412 11.432098 9.398637 43 H 9.738752 11.098569 13.035056 11.431639 9.158534 44 H 5.960218 6.967331 8.905258 8.179185 6.011535 45 H 4.748427 5.373809 7.177834 6.549306 4.501999 46 H 5.815289 6.881420 8.454824 6.353411 4.009630 47 H 5.443190 7.040768 8.941057 7.572763 5.169603 48 H 6.736879 8.124367 9.927185 8.049438 5.662395 41 42 43 44 45 41 H 0.000000 42 H 4.292924 0.000000 43 H 4.956277 2.524366 0.000000 44 H 4.473837 5.955809 4.498273 0.000000 45 H 4.548310 7.162913 6.059713 1.772331 0.000000 46 H 3.493679 6.457964 6.110922 4.753144 4.397358 47 H 4.898322 6.949102 6.058048 4.912751 4.842641 48 H 3.551970 5.208840 4.619700 4.418358 4.745611 46 47 48 46 H 0.000000 47 H 1.776632 0.000000 48 H 1.774130 1.773447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2325350 0.0748399 0.0666570 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3141.0859457173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3141.0312508462 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.046570 -0.016899 0.021768 Rot= 0.999999 0.000662 0.000515 -0.000881 Ang= 0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 39770643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2538. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1355 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2538. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2193 1148. Error on total polarization charges = 0.01022 SCF Done: E(RAPFD) = -1794.26282502 A.U. after 11 cycles NFock= 11 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 0.001101566 -0.000525314 -0.000552573 2 9 0.000109813 -0.000650626 -0.000098097 3 9 0.000895273 -0.000290597 -0.000466329 4 8 0.003454875 0.002992474 -0.004425316 5 7 0.002767213 0.000653376 0.001003467 6 7 -0.000449654 -0.001255235 0.001221630 7 7 0.000739407 0.001334935 -0.000688123 8 7 -0.001611820 -0.001510247 0.001857055 9 7 -0.000124968 -0.000191522 0.000197702 10 6 -0.002502709 -0.000014687 -0.001414128 11 6 -0.000033159 -0.000339959 0.000572082 12 6 -0.000355976 -0.000043551 -0.000481610 13 6 0.000008813 0.000132848 0.000075788 14 6 0.000412034 0.000020677 -0.000667404 15 6 -0.000277722 -0.000029290 -0.000127075 16 6 -0.003037537 0.001272939 0.000192844 17 6 0.000498503 0.000028759 -0.000259573 18 6 0.000207691 -0.000306939 0.000986372 19 6 0.000430008 0.000319848 -0.000315045 20 6 0.000174874 -0.000088491 -0.000024936 21 6 -0.000132108 0.000096641 -0.000301443 22 6 0.000412729 -0.000211545 0.000051553 23 6 -0.000562152 0.000015861 0.000134379 24 6 0.000359483 -0.000198021 0.000215231 25 6 -0.000441035 0.000291021 0.000096311 26 6 -0.000094128 -0.000556615 0.000225456 27 6 -0.000104211 -0.000189813 0.000177592 28 6 -0.001403288 0.000490378 0.000920907 29 6 0.000519035 -0.000135370 -0.000296721 30 6 -0.000096643 -0.000042258 0.000147670 31 6 -0.000636285 -0.000084810 0.000248541 32 1 -0.000228410 -0.000063734 -0.000082921 33 1 0.000359055 0.000200375 -0.000007137 34 1 -0.000574028 -0.001524095 0.002279710 35 1 -0.000145573 0.000238246 -0.000196680 36 1 0.000000430 0.000059653 -0.000110342 37 1 0.000018056 -0.000062638 -0.000018479 38 1 -0.000001350 -0.000001178 -0.000086121 39 1 -0.000100031 0.000027924 0.000041036 40 1 0.000096158 -0.000213442 0.000099548 41 1 0.000036838 -0.000096909 0.000076565 42 1 -0.000121822 0.000035453 0.000042197 43 1 0.000034677 0.000007096 -0.000041126 44 1 0.000373662 0.000362630 -0.000023246 45 1 0.000203658 0.000111914 -0.000227232 46 1 -0.000056122 0.000010159 -0.000011874 47 1 -0.000085767 -0.000109674 -0.000024549 48 1 -0.000037352 0.000033353 0.000084445 ------------------------------------------------------------------- Cartesian Forces: Max 0.004425316 RMS 0.000850859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004474704 RMS 0.000806506 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= -1.33D-04 DEPred=-4.34D-04 R= 3.07D-01 Trust test= 3.07D-01 RLast= 2.33D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00216 0.00267 0.00331 0.00535 0.00781 Eigenvalues --- 0.01121 0.01204 0.01289 0.01378 0.01494 Eigenvalues --- 0.01691 0.01706 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 0.02207 0.02218 0.02226 Eigenvalues --- 0.02232 0.02244 0.02245 0.02272 0.02363 Eigenvalues --- 0.02461 0.02515 0.02548 0.04361 0.04502 Eigenvalues --- 0.04675 0.05275 0.05407 0.05590 0.05636 Eigenvalues --- 0.05819 0.06678 0.07387 0.09371 0.12588 Eigenvalues --- 0.15300 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 0.16326 Eigenvalues --- 0.17199 0.17400 0.19278 0.21974 0.22086 Eigenvalues --- 0.22380 0.22840 0.23354 0.23497 0.23637 Eigenvalues --- 0.23813 0.24161 0.24511 0.24673 0.24958 Eigenvalues --- 0.24986 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.26090 0.27221 0.29160 0.29826 Eigenvalues --- 0.30748 0.31378 0.33097 0.34255 0.34414 Eigenvalues --- 0.34449 0.34562 0.34589 0.34620 0.35278 Eigenvalues --- 0.35350 0.35360 0.35390 0.35421 0.35434 Eigenvalues --- 0.35624 0.35745 0.35873 0.35893 0.36083 Eigenvalues --- 0.37424 0.39187 0.40999 0.41564 0.42326 Eigenvalues --- 0.42953 0.43024 0.44506 0.45334 0.45610 Eigenvalues --- 0.46555 0.46663 0.46851 0.46945 0.47495 Eigenvalues --- 0.47743 0.47868 0.48039 0.49167 0.51620 Eigenvalues --- 0.52297 0.53449 0.54297 0.56145 0.59015 Eigenvalues --- 0.61852 0.64128 1.25954 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-7.59164481D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.94475 0.05525 Iteration 1 RMS(Cart)= 0.07673530 RMS(Int)= 0.00089895 Iteration 2 RMS(Cart)= 0.00170549 RMS(Int)= 0.00001179 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00001179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28456 -0.00103 0.00010 -0.00298 -0.00288 3.28168 R2 3.24108 0.00008 0.00015 -0.00180 -0.00165 3.23943 R3 2.56285 -0.00031 0.00018 -0.00254 -0.00236 2.56049 R4 2.54093 0.00105 -0.00034 0.00513 0.00479 2.54572 R5 2.65228 0.00100 -0.00029 0.00478 0.00449 2.65677 R6 1.84522 0.00278 -0.00017 0.00501 0.00485 1.85007 R7 2.55138 -0.00117 -0.00015 0.00059 0.00044 2.55182 R8 2.54217 0.00029 0.00030 -0.00328 -0.00298 2.53919 R9 2.72367 0.00081 -0.00033 0.00512 0.00479 2.72846 R10 2.49697 -0.00001 -0.00003 0.00039 0.00035 2.49732 R11 2.56681 -0.00000 -0.00004 0.00051 0.00047 2.56728 R12 2.49774 -0.00079 -0.00041 0.00430 0.00388 2.50162 R13 2.46258 0.00147 -0.00007 0.00222 0.00215 2.46473 R14 2.60056 0.00034 -0.00005 0.00107 0.00101 2.60158 R15 2.19828 0.00011 -0.00007 0.00091 0.00084 2.19911 R16 2.04433 -0.00024 -0.00007 0.00049 0.00041 2.04475 R17 2.04228 -0.00013 0.00002 -0.00051 -0.00049 2.04179 R18 2.93821 0.00063 0.00001 0.00122 0.00122 2.93943 R19 2.06060 -0.00006 0.00011 -0.00141 -0.00130 2.05930 R20 2.06194 -0.00028 0.00006 -0.00112 -0.00107 2.06087 R21 2.95114 0.00311 0.00020 0.00422 0.00442 2.95556 R22 2.87501 -0.00147 -0.00013 -0.00115 -0.00128 2.87372 R23 2.89656 0.00012 0.00001 0.00017 0.00017 2.89673 R24 2.83676 0.00268 0.00004 0.00430 0.00434 2.84110 R25 2.06555 0.00030 0.00009 -0.00057 -0.00048 2.06506 R26 2.06426 -0.00005 -0.00004 0.00033 0.00030 2.06456 R27 2.06509 0.00013 0.00006 -0.00050 -0.00044 2.06465 R28 2.06596 -0.00007 -0.00001 -0.00000 -0.00001 2.06595 R29 2.59200 -0.00072 -0.00003 -0.00055 -0.00058 2.59141 R30 2.04303 -0.00010 -0.00003 0.00025 0.00021 2.04324 R31 2.77161 0.00023 0.00002 0.00006 0.00008 2.77169 R32 2.70006 0.00009 0.00013 -0.00148 -0.00134 2.69872 R33 2.65192 -0.00014 -0.00014 0.00152 0.00137 2.65329 R34 2.65181 -0.00014 -0.00016 0.00177 0.00161 2.65342 R35 2.61832 0.00025 0.00002 0.00007 0.00009 2.61841 R36 2.05136 -0.00005 0.00004 -0.00058 -0.00053 2.05082 R37 2.65211 -0.00035 -0.00014 0.00122 0.00108 2.65319 R38 2.05078 -0.00009 0.00001 -0.00024 -0.00023 2.05055 R39 2.64996 -0.00019 -0.00011 0.00111 0.00100 2.65096 R40 2.61966 0.00028 0.00004 -0.00010 -0.00006 2.61959 R41 2.05110 -0.00011 -0.00001 -0.00009 -0.00010 2.05100 R42 2.04987 -0.00009 0.00000 -0.00018 -0.00017 2.04970 R43 2.63660 -0.00058 -0.00008 0.00025 0.00017 2.63677 R44 2.63904 -0.00032 -0.00002 -0.00017 -0.00019 2.63885 R45 2.62266 -0.00026 0.00001 -0.00047 -0.00046 2.62220 R46 2.04644 0.00011 0.00001 0.00010 0.00011 2.04655 R47 2.62343 -0.00008 0.00002 -0.00026 -0.00025 2.62319 R48 2.62965 0.00024 0.00002 0.00008 0.00010 2.62975 R49 2.04992 -0.00005 -0.00001 0.00006 0.00005 2.04997 R50 2.62020 -0.00002 -0.00004 0.00042 0.00039 2.62059 R51 2.05018 -0.00000 0.00001 -0.00018 -0.00017 2.05001 A1 1.56325 0.00101 -0.00004 0.00254 0.00250 1.56575 A2 1.85035 0.00025 0.00056 -0.00581 -0.00526 1.84509 A3 1.91246 0.00095 0.00017 0.00013 0.00029 1.91275 A4 2.10821 -0.00048 -0.00042 0.00420 0.00377 2.11198 A5 2.25694 -0.00046 0.00023 -0.00365 -0.00342 2.25352 A6 1.79134 -0.00176 -0.00049 0.00155 0.00107 1.79241 A7 1.78875 -0.00155 -0.00030 -0.00003 -0.00034 1.78841 A8 1.95989 0.00137 0.00020 0.00096 0.00116 1.96105 A9 2.00526 0.00200 0.00055 -0.00160 -0.00105 2.00421 A10 2.12467 -0.00107 -0.00027 0.00051 0.00024 2.12492 A11 2.15323 -0.00094 -0.00028 0.00108 0.00080 2.15403 A12 1.92691 0.00036 0.00007 -0.00003 0.00004 1.92696 A13 2.14204 0.00022 0.00009 -0.00007 0.00001 2.14205 A14 2.21421 -0.00058 -0.00016 0.00005 -0.00011 2.21410 A15 1.93802 0.00136 0.00017 0.00152 0.00169 1.93971 A16 1.90899 -0.00067 0.00021 -0.00378 -0.00358 1.90541 A17 1.86545 -0.00058 -0.00039 0.00151 0.00112 1.86657 A18 1.93301 0.00009 -0.00014 0.00397 0.00384 1.93686 A19 1.92014 -0.00048 -0.00004 -0.00155 -0.00159 1.91855 A20 1.89657 0.00025 0.00019 -0.00187 -0.00168 1.89489 A21 1.91861 -0.00096 0.00016 -0.00100 -0.00085 1.91776 A22 1.92014 0.00304 0.00048 0.01106 0.01155 1.93169 A23 1.87630 -0.00115 -0.00042 -0.00247 -0.00288 1.87342 A24 1.90984 -0.00024 0.00028 -0.00184 -0.00158 1.90826 A25 1.90087 0.00156 -0.00010 0.00103 0.00091 1.90178 A26 1.93777 -0.00226 -0.00041 -0.00686 -0.00726 1.93051 A27 1.93737 -0.00114 -0.00006 0.00245 0.00231 1.93968 A28 1.90285 0.00447 0.00067 0.01459 0.01524 1.91809 A29 1.89615 -0.00141 -0.00033 -0.00649 -0.00679 1.88936 A30 1.91639 -0.00158 -0.00005 0.00149 0.00135 1.91774 A31 1.91222 0.00096 -0.00003 -0.00485 -0.00489 1.90732 A32 1.89832 -0.00128 -0.00020 -0.00740 -0.00758 1.89073 A33 1.91998 0.00003 -0.00020 0.00256 0.00236 1.92234 A34 1.92933 0.00009 0.00024 -0.00253 -0.00229 1.92703 A35 1.92823 -0.00010 -0.00006 0.00035 0.00029 1.92852 A36 1.89873 -0.00005 0.00007 -0.00093 -0.00085 1.89787 A37 1.89422 0.00004 -0.00013 0.00172 0.00159 1.89580 A38 1.89259 -0.00001 0.00009 -0.00117 -0.00108 1.89150 A39 1.98288 -0.00166 -0.00010 -0.00226 -0.00240 1.98049 A40 2.15158 -0.00147 -0.00025 -0.00036 -0.00066 2.15092 A41 2.14863 0.00314 0.00035 0.00284 0.00314 2.15177 A42 1.92598 0.00016 0.00005 -0.00060 -0.00056 1.92542 A43 2.11018 -0.00014 0.00010 -0.00151 -0.00141 2.10877 A44 2.24673 -0.00001 -0.00016 0.00209 0.00193 2.24866 A45 1.99267 -0.00087 -0.00012 -0.00059 -0.00072 1.99195 A46 2.08207 0.00073 0.00006 0.00095 0.00102 2.08308 A47 2.20839 0.00014 0.00006 -0.00035 -0.00028 2.20811 A48 2.11614 -0.00024 0.00007 -0.00142 -0.00135 2.11479 A49 2.08841 0.00044 0.00004 0.00048 0.00052 2.08893 A50 2.07863 -0.00020 -0.00012 0.00094 0.00082 2.07946 A51 2.10658 0.00010 0.00007 -0.00059 -0.00052 2.10606 A52 2.09787 -0.00005 -0.00016 0.00177 0.00161 2.09948 A53 2.07857 -0.00006 0.00008 -0.00114 -0.00106 2.07751 A54 2.08869 0.00004 0.00013 -0.00148 -0.00135 2.08734 A55 2.10196 -0.00003 0.00016 -0.00197 -0.00181 2.10015 A56 2.09249 -0.00001 -0.00029 0.00345 0.00317 2.09566 A57 2.09199 0.00014 0.00009 -0.00080 -0.00071 2.09129 A58 2.09399 -0.00011 0.00018 -0.00239 -0.00221 2.09178 A59 2.09720 -0.00003 -0.00027 0.00319 0.00291 2.10012 A60 2.08838 -0.00000 0.00021 -0.00252 -0.00231 2.08607 A61 2.09267 0.00000 -0.00028 0.00335 0.00307 2.09574 A62 2.10213 0.00000 0.00007 -0.00084 -0.00077 2.10136 A63 2.10682 0.00010 -0.00002 0.00049 0.00047 2.10729 A64 2.08175 0.00014 -0.00015 0.00241 0.00225 2.08400 A65 2.09459 -0.00024 0.00017 -0.00291 -0.00274 2.09185 A66 2.10081 -0.00005 -0.00016 0.00202 0.00184 2.10265 A67 2.13656 -0.00047 0.00003 -0.00127 -0.00126 2.13530 A68 2.04506 0.00053 0.00013 -0.00037 -0.00026 2.04480 A69 2.09495 -0.00032 -0.00001 -0.00079 -0.00080 2.09415 A70 2.08655 0.00011 -0.00012 0.00166 0.00155 2.08810 A71 2.10166 0.00021 0.00012 -0.00086 -0.00074 2.10093 A72 2.07202 -0.00022 0.00013 -0.00209 -0.00196 2.07006 A73 2.07731 -0.00003 -0.00003 0.00028 0.00025 2.07756 A74 2.13385 0.00025 -0.00010 0.00181 0.00171 2.13556 A75 2.06452 -0.00013 0.00009 -0.00128 -0.00119 2.06333 A76 2.09843 0.00019 -0.00019 0.00283 0.00264 2.10108 A77 2.12023 -0.00006 0.00010 -0.00155 -0.00145 2.11878 A78 2.08205 -0.00012 -0.00002 0.00002 0.00001 2.08206 A79 2.12001 0.00000 0.00011 -0.00147 -0.00135 2.11866 A80 2.08112 0.00011 -0.00010 0.00144 0.00135 2.08247 A81 2.08342 -0.00029 0.00010 -0.00187 -0.00177 2.08165 A82 2.05375 0.00050 -0.00001 0.00132 0.00130 2.05505 A83 2.14594 -0.00020 -0.00009 0.00060 0.00051 2.14645 A84 3.14599 -0.00042 -0.00035 -0.00932 -0.00967 3.13632 A85 3.13673 0.00037 0.00044 0.00678 0.00722 3.14394 D1 -0.00380 0.00029 0.00017 0.00947 0.00962 0.00582 D2 -3.13127 -0.00033 -0.00052 -0.00763 -0.00813 -3.13939 D3 0.01017 -0.00021 -0.00010 -0.00683 -0.00693 0.00323 D4 -3.10745 -0.00008 0.00016 -0.00577 -0.00562 -3.11307 D5 1.24177 0.00030 -0.00290 0.04620 0.04330 1.28508 D6 -0.86256 -0.00071 -0.00366 0.04207 0.03841 -0.82415 D7 -2.97470 0.00096 -0.00318 0.04544 0.04225 -2.93244 D8 0.01011 -0.00000 0.00012 -0.00214 -0.00202 0.00810 D9 3.04848 0.00009 -0.00002 0.00384 0.00383 3.05232 D10 -0.01109 -0.00008 -0.00022 0.00174 0.00152 -0.00957 D11 3.13773 0.00006 -0.00046 0.00761 0.00715 -3.13830 D12 -3.03803 -0.00020 -0.00001 -0.00553 -0.00553 -3.04356 D13 0.11080 -0.00006 -0.00025 0.00034 0.00010 0.11090 D14 -1.57923 0.00029 -0.00044 0.01154 0.01109 -1.56814 D15 2.56539 -0.00027 -0.00053 0.00810 0.00757 2.57296 D16 0.51516 0.00012 -0.00064 0.01146 0.01081 0.52597 D17 1.43655 0.00049 -0.00064 0.01921 0.01857 1.45513 D18 -0.70201 -0.00006 -0.00072 0.01577 0.01505 -0.68696 D19 -2.75224 0.00032 -0.00084 0.01913 0.01830 -2.73394 D20 -0.00622 0.00007 0.00001 0.00194 0.00195 -0.00427 D21 3.12788 0.00001 -0.00001 0.00037 0.00037 3.12824 D22 -0.00012 -0.00011 -0.00014 -0.00095 -0.00108 -0.00121 D23 -3.13408 -0.00004 -0.00012 0.00065 0.00053 -3.13355 D24 0.00670 0.00010 0.00021 -0.00050 -0.00029 0.00640 D25 3.14069 -0.00004 0.00046 -0.00668 -0.00621 3.13447 D26 -0.00375 -0.00028 -0.00019 -0.00932 -0.00950 -0.01325 D27 3.12374 0.00030 0.00050 0.00772 0.00823 3.13196 D28 0.01201 0.00011 0.00011 0.00392 0.00403 0.01604 D29 -3.13979 0.00010 -0.00004 0.00511 0.00508 -3.13471 D30 0.94830 -0.00157 -0.00370 0.00749 0.00379 0.95210 D31 3.05884 0.00142 -0.00282 0.01937 0.01654 3.07538 D32 -1.10319 -0.00053 -0.00322 0.01045 0.00723 -1.09596 D33 3.07289 -0.00143 -0.00341 0.00645 0.00305 3.07594 D34 -1.09975 0.00156 -0.00253 0.01833 0.01579 -1.08396 D35 1.02140 -0.00040 -0.00293 0.00941 0.00648 1.02788 D36 -1.11324 -0.00138 -0.00330 0.00566 0.00237 -1.11087 D37 0.99729 0.00161 -0.00242 0.01754 0.01512 1.01241 D38 3.11844 -0.00035 -0.00281 0.00862 0.00581 3.12425 D39 -1.04361 0.00059 0.00127 0.04337 0.04463 -0.99898 D40 1.06962 0.00083 0.00162 0.05635 0.05801 1.12763 D41 3.13589 0.00103 0.00156 0.05204 0.05361 -3.09369 D42 3.12996 0.00003 0.00059 0.03881 0.03938 -3.11384 D43 -1.03999 0.00027 0.00093 0.05180 0.05276 -0.98723 D44 1.02628 0.00047 0.00088 0.04749 0.04836 1.07464 D45 1.03123 -0.00031 0.00080 0.04306 0.04383 1.07506 D46 -3.13873 -0.00008 0.00114 0.05605 0.05720 -3.08152 D47 -1.07246 0.00012 0.00109 0.05174 0.05280 -1.01965 D48 -0.02656 0.00053 -0.00124 -0.02173 -0.02297 -0.04952 D49 -3.12532 0.00030 -0.00103 -0.03248 -0.03351 3.12436 D50 2.05156 -0.00041 -0.00135 -0.02375 -0.02511 2.02645 D51 -1.04720 -0.00064 -0.00114 -0.03450 -0.03565 -1.08285 D52 -2.12758 -0.00112 -0.00133 -0.02965 -0.03098 -2.15856 D53 1.05684 -0.00135 -0.00112 -0.04040 -0.04152 1.01532 D54 0.99867 0.00188 -0.00003 0.01463 0.01459 1.01326 D55 3.09594 0.00190 0.00008 0.01351 0.01357 3.10952 D56 -1.09229 0.00188 0.00030 0.01063 0.01092 -1.08137 D57 -1.10657 -0.00193 -0.00080 -0.00619 -0.00698 -1.11355 D58 0.99070 -0.00191 -0.00069 -0.00731 -0.00799 0.98271 D59 3.08565 -0.00193 -0.00047 -0.01018 -0.01064 3.07501 D60 3.09282 0.00002 -0.00050 0.00495 0.00445 3.09728 D61 -1.09309 0.00004 -0.00039 0.00383 0.00344 -1.08965 D62 1.00186 0.00002 -0.00017 0.00096 0.00079 1.00265 D63 2.36530 -0.00008 -0.00144 0.00307 0.00161 2.36691 D64 -0.76084 -0.00072 -0.00220 -0.01559 -0.01782 -0.77866 D65 -1.79190 0.00037 -0.00112 0.01634 0.01524 -1.77665 D66 1.36515 -0.00028 -0.00188 -0.00232 -0.00419 1.36097 D67 0.30039 -0.00020 -0.00131 0.00680 0.00550 0.30589 D68 -2.82575 -0.00084 -0.00207 -0.01187 -0.01393 -2.83968 D69 -0.01461 0.00012 0.00002 0.00327 0.00328 -0.01134 D70 3.13805 0.00012 0.00018 0.00196 0.00213 3.14019 D71 3.10061 -0.00002 -0.00025 0.00203 0.00177 3.10238 D72 -0.02990 -0.00002 -0.00009 0.00072 0.00062 -0.02928 D73 2.85003 -0.00004 -0.00007 -0.00120 -0.00127 2.84876 D74 -0.28909 -0.00006 -0.00018 -0.00047 -0.00064 -0.28973 D75 -0.30315 -0.00006 -0.00024 0.00016 -0.00008 -0.30323 D76 2.84092 -0.00007 -0.00034 0.00089 0.00055 2.84147 D77 3.13160 0.00003 -0.00016 0.00273 0.00256 3.13416 D78 -0.03021 0.00002 -0.00037 0.00497 0.00460 -0.02561 D79 -0.01246 0.00005 -0.00006 0.00199 0.00193 -0.01052 D80 3.10892 0.00004 -0.00026 0.00424 0.00398 3.11290 D81 -3.13519 -0.00002 0.00018 -0.00273 -0.00255 -3.13774 D82 -0.00155 -0.00007 0.00026 -0.00490 -0.00464 -0.00619 D83 0.00883 -0.00004 0.00007 -0.00201 -0.00194 0.00689 D84 -3.14072 -0.00009 0.00015 -0.00418 -0.00402 3.13844 D85 0.00736 -0.00001 -0.00002 -0.00009 -0.00011 0.00725 D86 3.13882 -0.00002 -0.00008 0.00043 0.00035 3.13917 D87 -3.11424 -0.00001 0.00018 -0.00234 -0.00216 -3.11640 D88 0.01723 -0.00001 0.00012 -0.00182 -0.00170 0.01553 D89 3.13974 -0.00004 0.00008 -0.00191 -0.00183 3.13791 D90 0.00147 -0.00003 0.00009 -0.00183 -0.00175 -0.00027 D91 0.00822 -0.00003 0.00014 -0.00240 -0.00226 0.00596 D92 -3.13005 -0.00002 0.00014 -0.00232 -0.00218 -3.13223 D93 3.13987 0.00004 -0.00007 0.00190 0.00183 -3.14148 D94 0.00210 0.00004 -0.00016 0.00305 0.00289 0.00499 D95 -0.00505 0.00003 -0.00007 0.00182 0.00175 -0.00330 D96 3.14036 0.00003 -0.00017 0.00298 0.00281 -3.14001 D97 -0.00017 0.00000 -0.00001 0.00011 0.00011 -0.00007 D98 -3.13376 0.00005 -0.00009 0.00227 0.00218 -3.13157 D99 3.13758 0.00000 0.00009 -0.00104 -0.00095 3.13663 D100 0.00399 0.00005 0.00001 0.00112 0.00113 0.00512 D101 -3.10157 0.00001 0.00020 -0.00355 -0.00336 -3.10493 D102 0.03292 -0.00008 -0.00023 -0.00091 -0.00114 0.03178 D103 -0.00062 0.00021 -0.00001 0.00663 0.00662 0.00600 D104 3.13387 0.00012 -0.00043 0.00927 0.00884 -3.14047 D105 -0.02959 -0.00021 -0.00030 -0.00022 -0.00052 -0.03011 D106 3.09871 0.00005 -0.00020 0.00489 0.00468 3.10339 D107 -3.12965 -0.00042 -0.00008 -0.01070 -0.01078 -3.14043 D108 -0.00135 -0.00016 0.00002 -0.00560 -0.00558 -0.00693 D109 3.14027 -0.00009 0.00006 -0.00332 -0.00325 3.13702 D110 0.00219 -0.00011 0.00000 -0.00336 -0.00336 -0.00117 D111 0.00584 0.00000 0.00049 -0.00599 -0.00550 0.00034 D112 -3.13224 -0.00002 0.00043 -0.00604 -0.00561 -3.13784 D113 -3.13982 -0.00007 -0.00007 -0.00140 -0.00147 -3.14130 D114 0.00047 0.00002 -0.00011 0.00178 0.00167 0.00214 D115 -0.00175 -0.00005 -0.00001 -0.00137 -0.00137 -0.00312 D116 3.13854 0.00005 -0.00005 0.00182 0.00178 3.14031 D117 -0.00020 0.00009 0.00001 0.00251 0.00253 0.00232 D118 3.14069 0.00014 0.00005 0.00335 0.00339 -3.13910 D119 -3.14047 -0.00000 0.00005 -0.00071 -0.00065 -3.14113 D120 0.00042 0.00004 0.00009 0.00012 0.00021 0.00063 D121 3.13029 0.00026 0.00008 0.00602 0.00610 3.13639 D122 0.00177 0.00001 -0.00002 0.00102 0.00100 0.00277 D123 -0.01062 0.00022 0.00004 0.00521 0.00526 -0.00537 D124 -3.13914 -0.00003 -0.00005 0.00021 0.00016 -3.13898 Item Value Threshold Converged? Maximum Force 0.004475 0.000002 NO RMS Force 0.000807 0.000001 NO Maximum Displacement 0.291141 0.000006 NO RMS Displacement 0.076548 0.000004 NO Predicted change in Energy=-3.951212D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003439 7.919407 6.651032 2 9 0 -2.036015 10.774128 2.891888 3 9 0 2.401304 9.617868 -0.013421 4 8 0 1.075498 8.335574 4.419996 5 7 0 1.138641 11.082853 5.104652 6 7 0 2.183751 10.774102 5.902085 7 7 0 2.755951 12.408489 4.452457 8 7 0 -0.521271 7.347642 6.468751 9 7 0 3.784058 4.388683 12.008792 10 6 0 3.126999 11.595718 5.475870 11 6 0 1.498416 12.050760 4.244887 12 6 0 -0.090714 10.327983 5.164037 13 6 0 -0.060102 9.127498 4.175395 14 6 0 -1.367267 8.285240 4.342922 15 6 0 -1.362406 7.066431 3.413289 16 6 0 -1.508332 7.838087 5.771382 17 6 0 -2.220234 7.260304 8.026084 18 6 0 -0.897500 7.023331 7.752715 19 6 0 2.991631 4.837887 11.284553 20 6 0 0.098006 6.466160 8.674555 21 6 0 -0.126394 6.445157 10.060410 22 6 0 0.817434 5.908285 10.921135 23 6 0 2.013565 5.388279 10.401421 24 6 0 2.254260 5.410463 9.019575 25 6 0 1.300262 5.946433 8.168543 26 6 0 0.055629 9.659469 2.755476 27 6 0 1.183388 9.377275 1.983829 28 6 0 1.298305 9.903868 0.705175 29 6 0 0.321049 10.715267 0.145254 30 6 0 -0.811128 11.000063 0.902636 31 6 0 -0.923607 10.471715 2.179854 32 1 0 4.111645 11.613636 5.924143 33 1 0 0.820646 12.461200 3.510325 34 1 0 0.888375 7.853168 5.251103 35 1 0 -2.219523 8.923408 4.096797 36 1 0 -2.770200 7.064537 8.936184 37 1 0 -1.037275 6.865992 10.473884 38 1 0 0.639308 5.896920 11.991459 39 1 0 3.179683 5.006039 8.622080 40 1 0 1.476744 5.957844 7.098403 41 1 0 1.967356 8.750413 2.390394 42 1 0 0.444511 11.110782 -0.857299 43 1 0 -1.607456 11.626448 0.514905 44 1 0 -0.928321 10.990523 4.947294 45 1 0 -0.191316 9.964316 6.187247 46 1 0 -0.490035 6.441170 3.617277 47 1 0 -2.265013 6.469319 3.563135 48 1 0 -1.328219 7.382878 2.367396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818351 0.000000 3 F 8.747054 5.428403 0.000000 4 O 4.667809 4.238299 4.801794 0.000000 5 N 5.436498 3.882020 5.471305 2.832011 0.000000 6 N 5.968010 5.183408 6.031370 3.061248 1.350363 7 N 7.626019 5.298061 5.278012 4.406088 2.190516 8 N 2.553684 5.179692 7.464176 2.779042 4.309045 9 N 9.340328 12.560459 13.182944 8.972406 9.973830 10 C 7.244208 5.831697 5.879698 3.994004 2.086720 11 C 6.566911 3.994070 4.986718 3.743278 1.343681 12 C 4.061572 3.024220 5.789689 2.425560 1.443837 13 C 4.031315 2.874546 4.883151 1.405902 2.474655 14 C 2.852764 2.957582 5.912339 2.444498 3.832290 15 C 3.728744 3.804291 5.693654 2.927039 5.024698 16 C 1.736590 4.146116 7.205333 2.958025 4.240224 17 C 1.714233 6.224216 9.568195 5.002191 5.867595 18 C 2.540007 6.244385 8.827605 4.089220 5.257169 19 C 8.179618 11.443471 12.281732 7.938988 8.979106 20 C 3.978132 7.520098 9.524672 4.748839 5.927982 21 C 4.698368 8.589200 10.859900 6.068978 6.904207 22 C 6.072682 9.812615 11.654792 6.944288 7.791713 23 C 6.755913 10.089577 11.247609 6.733793 7.826201 24 C 6.288736 9.204560 9.965887 5.576906 6.981922 25 C 4.971650 7.891798 9.035280 4.450856 5.983005 26 C 5.249864 2.374036 3.629148 2.358698 2.952553 27 C 6.437211 3.624959 2.351641 2.651733 3.556759 28 C 7.602389 4.081269 1.347138 4.038451 4.557511 29 C 7.822673 3.619837 2.357312 4.950309 5.039763 30 C 6.880460 2.347023 3.615155 4.799030 4.633077 31 C 5.552604 1.354953 4.073640 3.684801 3.630538 32 H 8.049852 6.906017 6.493307 4.714482 3.129225 33 H 6.716810 3.374787 4.795811 4.232403 2.131394 34 H 4.136472 4.759198 5.754854 0.979014 3.242675 35 H 2.854235 2.215998 6.223199 3.362614 4.117796 36 H 2.450944 7.129770 10.647037 6.066373 6.790180 37 H 4.426024 8.588230 11.374543 6.578225 7.165555 38 H 6.773495 10.665211 12.691227 7.966452 8.635470 39 H 7.113631 9.659683 9.820730 5.759419 7.312033 40 H 4.911202 7.295947 8.051623 3.603950 5.509543 41 H 6.599426 4.513746 2.592126 2.255391 3.673452 42 H 8.857103 4.508076 2.601914 5.995812 6.002288 43 H 7.303627 2.561280 4.514828 5.768693 5.376088 44 H 4.079288 2.344890 6.130194 3.367802 2.074998 45 H 3.507818 3.862396 6.729784 2.716762 2.047418 46 H 4.207856 4.657335 5.624342 2.585347 5.139075 47 H 3.490435 4.362843 6.669305 3.921241 5.936820 48 H 4.630741 3.503804 4.957097 3.301310 5.221856 6 7 8 9 10 6 N 0.000000 7 N 2.258330 0.000000 8 N 4.402145 6.357499 0.000000 9 N 8.979222 11.066729 7.614680 0.000000 10 C 1.321526 1.358546 5.686989 9.749470 0.000000 11 C 2.201328 1.323801 5.580683 11.144946 2.091570 12 C 2.432473 3.596991 3.281781 9.855953 3.472473 13 C 3.275308 4.332646 2.939396 9.929555 4.235677 14 C 4.608161 5.832161 2.472639 10.024214 5.695723 15 C 5.702295 6.824831 3.181577 10.370106 6.702496 16 C 4.718977 6.388446 1.304281 8.877672 5.974396 17 C 6.021065 8.002314 2.306380 7.756268 7.341138 18 C 5.194923 7.296529 1.376695 6.853653 6.502872 19 C 8.053712 10.200348 6.467713 1.163721 8.912206 20 C 5.531300 7.758998 2.454808 5.387025 6.761564 21 C 6.431812 8.678616 3.724301 4.828760 7.624360 22 C 7.122770 9.373062 4.866991 3.506145 8.205602 23 C 7.019977 9.231720 5.072513 2.591810 8.002068 24 C 6.204219 8.371537 4.238271 3.509948 7.181706 25 C 5.405902 7.595162 2.858437 4.831495 6.519347 26 C 3.958847 4.210534 4.412003 11.283007 4.536841 27 C 4.278385 4.213707 5.209587 11.495626 4.570936 28 C 5.343145 4.737086 6.562314 12.820609 5.382008 29 C 6.050969 5.229507 7.213669 13.883863 6.088022 30 C 5.832226 5.225797 6.663770 13.717609 6.064497 31 C 4.858202 4.738667 5.321310 12.480922 5.341771 32 H 2.102874 2.153035 6.321330 9.451466 1.082034 33 H 3.228756 2.153090 6.058175 12.090131 3.151458 34 H 3.260925 4.987647 1.930110 8.127361 4.366765 35 H 5.106169 6.085033 3.315609 10.918168 6.134198 36 H 6.892624 8.899437 3.350531 7.717475 8.202581 37 H 6.822732 9.020278 4.066859 5.633672 8.043111 38 H 7.953156 10.184168 5.826821 3.487769 9.006543 39 H 6.454519 8.506561 4.880266 3.495171 7.302417 40 H 5.012721 7.088597 2.513974 5.647822 6.094389 41 H 4.058833 4.272646 4.979360 10.716281 4.354389 42 H 6.987674 5.934670 8.292464 14.895486 6.894921 43 H 6.642398 5.929184 7.411899 14.613798 6.857636 44 H 3.262431 3.978612 3.968765 10.754327 4.134160 45 H 2.525473 4.203553 2.652375 8.987863 3.765468 46 H 5.580662 6.844183 2.992252 9.638366 6.565567 47 H 6.617654 7.827816 3.500670 10.594783 7.681948 48 H 6.027301 6.803284 4.180134 11.316232 6.874561 11 12 13 14 15 11 C 0.000000 12 C 2.517564 0.000000 13 C 3.313498 1.555479 0.000000 14 C 4.732958 2.544920 1.564015 0.000000 15 C 5.806841 3.914083 2.554369 1.532885 0.000000 16 C 5.396048 2.928838 2.511399 1.503443 2.485427 17 C 7.146627 4.704978 4.793786 3.917107 4.695884 18 C 6.581817 4.274679 4.233908 3.666031 4.364472 19 C 10.188824 8.780816 8.846128 8.892158 9.267192 20 C 7.264356 5.222358 5.229738 4.921292 5.493090 21 C 8.239121 6.249166 6.467825 6.133134 6.789545 22 C 9.097584 7.314550 7.525850 7.327736 7.903212 23 C 9.086086 7.500590 7.552831 7.518498 7.940237 24 C 8.213556 6.674285 6.529832 6.576540 6.874078 25 C 7.259280 5.491798 5.283465 5.217384 5.563869 26 C 3.165163 2.503897 1.520709 2.536360 3.027770 27 C 3.515557 3.555405 2.532117 3.641937 3.723497 28 C 4.144726 4.689425 3.806632 4.791497 4.739655 29 C 4.469533 5.050518 4.348370 5.135744 5.179584 30 C 4.196260 4.373812 3.844671 4.417593 4.699016 31 C 3.553019 3.101568 2.556314 3.107470 3.648269 32 H 3.136869 4.459874 5.161635 6.602799 7.546304 33 H 1.080469 2.848851 3.511638 4.787360 5.820538 34 H 4.359403 2.662875 1.918508 2.469695 3.010404 35 H 4.860590 2.764718 2.170468 1.092784 2.156431 36 H 8.067948 5.662051 5.853679 4.955441 5.699496 37 H 8.491876 6.409043 6.763154 6.301734 7.070918 38 H 9.930620 8.171961 8.486264 8.260178 8.885922 39 H 8.462540 7.139793 6.874275 7.052595 7.211608 40 H 6.728049 5.029593 4.577399 4.593238 4.782238 41 H 3.814622 3.797036 2.727455 3.892103 3.869035 42 H 5.294013 6.095550 5.432868 6.189388 6.153020 43 H 4.872293 5.059738 4.694490 5.086755 5.408737 44 H 2.739805 1.089735 2.195562 2.806509 4.235575 45 H 3.313791 1.090565 2.182895 2.757479 4.178999 46 H 5.984591 4.202290 2.777174 2.167185 1.092517 47 H 6.766141 4.709539 3.507479 2.170619 1.092564 48 H 5.770958 4.245735 2.814369 2.172207 1.093252 16 17 18 19 20 16 C 0.000000 17 C 2.433992 0.000000 18 C 2.227695 1.371317 0.000000 19 C 7.723077 6.606759 5.689938 0.000000 20 C 3.590392 2.534840 1.466718 4.223320 0.000000 21 C 4.716542 3.031025 2.500869 3.715364 1.404063 22 C 5.971037 4.408707 3.771367 2.450502 2.424031 23 C 6.312097 5.203052 4.261847 1.428099 2.795221 24 C 5.531836 4.942674 3.760302 2.449834 2.425483 25 C 4.148847 3.760377 2.482495 3.714717 1.404130 26 C 3.854750 6.222126 5.729754 10.228046 6.725661 27 C 4.894897 7.250865 6.568957 10.506153 7.376886 28 C 6.149075 8.541912 7.923818 11.851362 8.761825 29 C 6.578611 8.972312 8.543344 12.874766 9.531717 30 C 5.847126 8.167918 7.921203 12.657710 9.043535 31 C 4.491879 6.795057 6.553535 11.400205 7.698656 32 H 6.772167 7.966325 7.036058 8.712015 7.083119 33 H 5.648865 7.529165 7.107764 11.102553 7.945563 34 H 2.452574 4.208973 3.183715 7.065276 3.777366 35 H 2.118478 4.266756 4.327098 9.772996 5.689014 36 H 3.493804 1.081236 2.215694 6.608442 2.941617 37 H 4.824976 2.747108 2.729295 4.582846 2.164790 38 H 6.860747 5.075431 4.647315 2.674825 3.408651 39 H 6.174501 5.881839 4.631273 2.674398 3.410490 40 H 3.769214 4.027982 2.683360 4.590539 2.154892 41 H 4.933946 7.177558 6.320182 9.770521 6.942835 42 H 7.646145 10.041989 9.624998 13.901856 10.608902 43 H 6.480127 8.709564 8.606893 13.535933 9.803930 44 H 3.309590 5.006247 4.859007 9.663426 5.951107 45 H 2.535414 3.848312 3.405698 7.898985 4.302035 46 H 2.761969 4.806469 4.196044 8.572027 5.091412 47 H 2.706002 4.532722 4.441801 9.482309 5.631206 48 H 3.439008 5.729875 5.414467 10.230043 6.531060 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.410955 1.404008 0.000000 24 C 2.796684 2.434795 1.402827 0.000000 25 C 2.421411 2.794877 2.409581 1.386230 0.000000 26 C 7.982919 9.018299 8.974244 7.882067 6.681096 27 C 8.691605 9.593917 9.351852 8.147643 7.073544 28 C 10.075360 10.980063 10.720044 9.499147 8.447672 29 C 10.804831 11.809873 11.680342 10.518167 9.384765 30 C 10.250896 11.355560 11.388500 10.321092 9.098932 31 C 8.885487 10.013297 10.102597 9.082780 7.828676 32 H 7.860207 8.268783 7.950033 7.177112 6.712555 33 H 8.943895 9.892462 9.946681 9.062007 8.023167 34 H 5.112894 5.994737 5.819580 4.694021 3.509522 35 H 6.788785 8.055164 8.376423 7.522584 6.150641 36 H 2.938916 4.260055 5.276473 5.290380 4.290465 37 H 1.085249 2.134755 3.390650 3.881724 3.409437 38 H 2.148445 1.085105 2.162295 3.417134 3.879948 39 H 3.882010 3.417591 2.161480 1.085343 2.149945 40 H 3.403089 3.879488 3.394483 2.143610 1.084655 41 H 8.278112 9.064963 8.688074 7.428568 6.457114 42 H 11.886562 12.881636 12.726655 11.546492 10.434013 43 H 10.961568 12.118873 12.238044 11.219658 9.964716 44 H 6.888206 8.035146 8.353881 7.605877 6.386381 45 H 5.233554 6.314955 6.600067 5.894108 4.721623 46 H 6.453388 7.439072 7.307613 6.146409 4.915684 47 H 6.840238 7.997274 8.138613 7.163640 5.847596 48 H 7.842587 8.941180 8.927010 7.808717 6.528828 26 27 28 29 30 26 C 0.000000 27 C 1.395318 0.000000 28 C 2.409919 1.387611 0.000000 29 C 2.828147 2.431915 1.388131 0.000000 30 C 2.445706 2.789358 2.385444 1.391604 0.000000 31 C 1.396420 2.382363 2.726541 2.397517 1.386755 32 H 5.505497 5.394634 6.170561 6.969307 7.058733 33 H 3.000791 3.460110 3.825830 3.823818 3.405533 34 H 3.191292 3.617321 5.003887 5.880745 5.630313 35 H 2.741760 4.031183 4.983926 5.027918 4.061864 36 H 7.274623 8.325555 9.610622 10.008203 9.157742 37 H 8.280808 9.127920 10.493394 11.105970 10.428350 38 H 9.990038 10.609503 11.994588 12.792590 12.292594 39 H 8.113641 8.195076 9.497669 10.612430 10.556739 40 H 5.880698 6.159336 7.515072 8.503822 8.309384 41 H 2.148108 1.082985 2.148966 3.407585 3.872251 42 H 3.912759 3.409251 2.151030 1.084798 2.164777 43 H 3.413944 3.873671 3.383331 2.164723 1.084818 44 H 2.746622 3.980453 4.912663 4.969536 4.046367 45 H 3.454123 4.461295 5.681174 6.110002 5.420706 46 H 3.376077 3.753560 4.865057 5.566032 5.315627 47 H 4.026754 4.779319 5.715007 6.033052 5.451576 48 H 2.692304 3.230002 4.002124 4.331607 3.936614 31 32 33 34 35 31 C 0.000000 32 H 6.377888 0.000000 33 H 2.961524 4.168400 0.000000 34 H 4.424097 4.998357 4.926342 0.000000 35 H 2.784120 7.117599 4.701335 3.483800 0.000000 36 H 7.788888 8.782169 8.453289 5.252326 5.213283 37 H 9.044617 8.351745 9.124109 5.653325 6.804257 38 H 10.937964 9.030520 10.726243 7.022916 8.925147 39 H 9.392172 7.197761 9.342083 4.971894 8.060732 40 H 7.094282 6.348982 7.456433 2.711263 5.609509 41 H 3.371184 5.028261 4.042169 3.186363 4.524566 42 H 3.391821 7.725846 4.587074 6.936976 6.035292 43 H 2.138483 7.871984 3.945254 6.549685 4.528907 44 H 2.815655 5.171437 2.699380 3.638087 2.581378 45 H 4.105229 4.615729 3.797947 2.549322 3.093072 46 H 4.301100 7.297363 6.161987 2.561863 3.063098 47 H 4.442073 8.526437 6.739934 3.835118 2.511855 48 H 3.120864 7.755119 5.631452 3.667455 2.481629 36 37 38 39 40 36 H 0.000000 37 H 2.325290 0.000000 38 H 4.724699 2.460298 0.000000 39 H 6.303744 4.967025 4.312759 0.000000 40 H 4.758019 4.305682 4.964576 2.475385 0.000000 41 H 8.254332 8.827325 10.103791 7.370481 5.495861 42 H 11.073337 12.190556 13.867693 11.602055 9.534750 43 H 9.647847 11.052977 13.022547 11.509683 9.218882 44 H 5.892124 6.896870 8.833035 8.135957 5.978249 45 H 4.755630 5.356353 7.136003 6.471211 4.434461 46 H 5.820525 6.891517 8.467500 6.369811 4.027414 47 H 5.429471 7.030159 8.933049 7.574881 5.173052 48 H 6.732728 8.128159 9.934879 8.067938 5.681634 41 42 43 44 45 41 H 0.000000 42 H 4.293939 0.000000 43 H 4.956644 2.521790 0.000000 44 H 4.465510 5.965939 4.528984 0.000000 45 H 4.533158 7.165493 6.078124 1.770242 0.000000 46 H 3.588400 6.534561 6.144952 4.760005 4.371102 47 H 4.948905 6.958803 6.026613 4.913647 4.837477 48 H 3.568122 5.238177 4.638704 4.453189 4.748434 46 47 48 46 H 0.000000 47 H 1.776026 0.000000 48 H 1.775266 1.772559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2357041 0.0739349 0.0657172 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9869451804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9325754082 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.004800 0.007342 -0.006575 Rot= 1.000000 -0.000051 0.000393 -0.000006 Ang= -0.05 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3321. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1286 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3321. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2205 1158. Error on total polarization charges = 0.01022 SCF Done: E(RAPFD) = -1794.26270456 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 -0.000224665 0.000759339 -0.000282595 2 9 -0.000263905 0.001178584 0.000129942 3 9 -0.000728658 0.000154314 0.000345498 4 8 -0.001777885 -0.001559483 0.002471200 5 7 0.001698714 -0.000417125 0.001438986 6 7 -0.000540286 -0.002021400 0.001484768 7 7 -0.000791786 0.000904446 -0.000975263 8 7 0.000328744 0.000072697 -0.001709852 9 7 -0.000411850 0.000341919 -0.000684035 10 6 -0.003542297 0.000214463 -0.001742977 11 6 0.002287932 0.000991902 0.000429598 12 6 0.001706643 0.000090966 -0.000400647 13 6 -0.001236696 0.000322575 0.000180198 14 6 0.000376623 -0.000050642 0.000599713 15 6 0.000190403 0.000081312 0.000218058 16 6 0.000095592 -0.000876517 0.000172287 17 6 -0.000117743 -0.000167127 -0.000245647 18 6 0.000838955 -0.000153178 -0.000331263 19 6 0.000680505 -0.000617441 0.001351169 20 6 0.000438768 -0.000127574 0.000104913 21 6 0.000415667 -0.000266282 -0.000895658 22 6 0.000597871 -0.000209196 -0.000752165 23 6 -0.000023109 0.000096244 -0.000136083 24 6 -0.000750089 0.000214281 0.000719411 25 6 -0.000830680 0.000283093 0.000258387 26 6 -0.000241299 -0.001162769 -0.000522440 27 6 -0.000086684 0.000045301 0.000388839 28 6 0.000466782 0.000057269 -0.000151230 29 6 0.000337346 -0.000191138 -0.000115686 30 6 -0.000008400 -0.000102786 0.000223979 31 6 0.000113341 -0.000045966 -0.000166145 32 1 -0.000385867 -0.000071848 -0.000174807 33 1 0.000358978 0.000169161 -0.000375756 34 1 0.000818994 0.001687970 -0.000312956 35 1 0.000196829 -0.000142766 0.000135946 36 1 0.000102365 -0.000041415 -0.000144258 37 1 -0.000136875 0.000166079 -0.000121900 38 1 0.000344661 -0.000134802 0.000026796 39 1 -0.000000593 0.000032417 0.000309695 40 1 -0.000217577 0.000196203 -0.000007724 41 1 0.000064710 0.000053916 0.000075479 42 1 0.000093806 -0.000056586 0.000103955 43 1 -0.000097909 -0.000001401 0.000068868 44 1 -0.000410488 0.000450623 -0.000770935 45 1 0.000396551 0.000042553 -0.000006186 46 1 -0.000181160 -0.000042057 -0.000233930 47 1 -0.000186917 -0.000234561 -0.000027612 48 1 0.000242638 0.000086437 0.000050067 ------------------------------------------------------------------- Cartesian Forces: Max 0.003542297 RMS 0.000730516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003461666 RMS 0.000693510 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= 1.20D-04 DEPred=-3.95D-04 R=-3.05D-01 Trust test=-3.05D-01 RLast= 2.01D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00213 0.00328 0.00355 0.00597 0.00809 Eigenvalues --- 0.01118 0.01204 0.01283 0.01481 0.01626 Eigenvalues --- 0.01695 0.01712 0.01737 0.01802 0.01829 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 0.02266 0.02337 0.02387 Eigenvalues --- 0.02461 0.02515 0.02557 0.04347 0.04499 Eigenvalues --- 0.04830 0.05393 0.05560 0.05592 0.05626 Eigenvalues --- 0.05828 0.06701 0.07420 0.09380 0.12466 Eigenvalues --- 0.14730 0.15994 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16056 0.16360 Eigenvalues --- 0.17516 0.17559 0.20018 0.21896 0.22050 Eigenvalues --- 0.22363 0.22725 0.23322 0.23495 0.23725 Eigenvalues --- 0.23755 0.24368 0.24620 0.24877 0.24963 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26052 0.27212 0.28702 0.29170 0.29890 Eigenvalues --- 0.30615 0.31760 0.33237 0.34273 0.34441 Eigenvalues --- 0.34450 0.34559 0.34583 0.34748 0.35280 Eigenvalues --- 0.35359 0.35362 0.35391 0.35423 0.35439 Eigenvalues --- 0.35634 0.35867 0.35887 0.35919 0.36120 Eigenvalues --- 0.38271 0.39020 0.40996 0.41558 0.42337 Eigenvalues --- 0.42940 0.43016 0.44170 0.45343 0.45770 Eigenvalues --- 0.46555 0.46683 0.46848 0.46911 0.47504 Eigenvalues --- 0.47743 0.47877 0.48111 0.49344 0.51700 Eigenvalues --- 0.52174 0.53501 0.54281 0.55814 0.59262 Eigenvalues --- 0.62235 0.64119 1.25925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-7.87494954D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.35594 0.33774 0.30632 Iteration 1 RMS(Cart)= 0.11626015 RMS(Int)= 0.00133686 Iteration 2 RMS(Cart)= 0.00390319 RMS(Int)= 0.00000621 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000615 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28168 -0.00050 0.00240 -0.00506 -0.00266 3.27902 R2 3.23943 0.00047 0.00190 -0.00272 -0.00082 3.23861 R3 2.56049 0.00055 0.00253 -0.00405 -0.00152 2.55897 R4 2.54572 -0.00081 -0.00497 0.00822 0.00326 2.54898 R5 2.65677 -0.00047 -0.00452 0.00764 0.00312 2.65989 R6 1.85007 -0.00125 -0.00404 0.00677 0.00273 1.85280 R7 2.55182 -0.00180 -0.00112 0.00057 -0.00054 2.55127 R8 2.53919 0.00149 0.00357 -0.00506 -0.00149 2.53770 R9 2.72846 -0.00090 -0.00490 0.00786 0.00296 2.73141 R10 2.49732 -0.00013 -0.00042 0.00062 0.00020 2.49753 R11 2.56728 -0.00015 -0.00054 0.00076 0.00022 2.56750 R12 2.50162 -0.00288 -0.00480 0.00644 0.00164 2.50327 R13 2.46473 -0.00080 -0.00180 0.00294 0.00114 2.46587 R14 2.60158 -0.00060 -0.00095 0.00130 0.00035 2.60192 R15 2.19911 -0.00084 -0.00093 0.00138 0.00044 2.19956 R16 2.04475 -0.00042 -0.00067 0.00065 -0.00002 2.04473 R17 2.04179 0.00009 0.00045 -0.00073 -0.00028 2.04151 R18 2.93943 -0.00044 -0.00074 0.00102 0.00027 2.93970 R19 2.05930 0.00074 0.00145 -0.00176 -0.00031 2.05899 R20 2.06087 -0.00006 0.00099 -0.00185 -0.00086 2.06001 R21 2.95556 -0.00125 -0.00172 0.00286 0.00114 2.95670 R22 2.87372 -0.00041 0.00009 -0.00124 -0.00115 2.87258 R23 2.89673 0.00008 -0.00008 0.00028 0.00020 2.89693 R24 2.84110 -0.00223 -0.00260 0.00317 0.00057 2.84167 R25 2.06506 -0.00027 0.00080 -0.00151 -0.00071 2.06435 R26 2.06456 -0.00017 -0.00039 0.00048 0.00009 2.06465 R27 2.06465 0.00028 0.00061 -0.00072 -0.00011 2.06454 R28 2.06595 -0.00002 -0.00005 0.00004 -0.00001 2.06594 R29 2.59141 0.00061 0.00023 -0.00015 0.00007 2.59148 R30 2.04324 -0.00017 -0.00033 0.00036 0.00003 2.04327 R31 2.77169 0.00019 0.00009 0.00011 0.00020 2.77189 R32 2.69872 0.00070 0.00160 -0.00212 -0.00052 2.69820 R33 2.65329 -0.00078 -0.00166 0.00221 0.00054 2.65384 R34 2.65342 -0.00115 -0.00193 0.00239 0.00046 2.65388 R35 2.61841 0.00042 0.00005 0.00028 0.00033 2.61873 R36 2.05082 0.00013 0.00057 -0.00087 -0.00029 2.05053 R37 2.65319 -0.00104 -0.00146 0.00161 0.00015 2.65334 R38 2.05055 -0.00003 0.00020 -0.00039 -0.00020 2.05035 R39 2.65096 -0.00065 -0.00127 0.00163 0.00036 2.65132 R40 2.61959 0.00050 0.00024 0.00003 0.00026 2.61986 R41 2.05100 -0.00013 0.00003 -0.00021 -0.00018 2.05082 R42 2.04970 -0.00003 0.00013 -0.00027 -0.00015 2.04956 R43 2.63677 -0.00043 -0.00057 0.00049 -0.00008 2.63669 R44 2.63885 0.00064 0.00001 0.00038 0.00039 2.63924 R45 2.62220 -0.00031 0.00036 -0.00094 -0.00057 2.62163 R46 2.04655 0.00004 -0.00003 0.00014 0.00011 2.04665 R47 2.62319 -0.00041 0.00025 -0.00075 -0.00051 2.62268 R48 2.62975 0.00018 0.00005 0.00011 0.00017 2.62992 R49 2.04997 -0.00011 -0.00009 0.00004 -0.00005 2.04992 R50 2.62059 -0.00018 -0.00045 0.00066 0.00021 2.62080 R51 2.05001 0.00005 0.00019 -0.00028 -0.00009 2.04992 A1 1.56575 -0.00112 -0.00181 0.00211 0.00031 1.56606 A2 1.84509 -0.00001 0.00647 -0.01082 -0.00435 1.84074 A3 1.91275 0.00121 0.00075 0.00096 0.00171 1.91446 A4 2.11198 -0.00096 -0.00476 0.00657 0.00181 2.11379 A5 2.25352 -0.00024 0.00350 -0.00650 -0.00300 2.25052 A6 1.79241 -0.00267 -0.00338 0.00113 -0.00226 1.79015 A7 1.78841 -0.00164 -0.00146 -0.00094 -0.00239 1.78602 A8 1.96105 -0.00042 0.00038 -0.00060 -0.00021 1.96085 A9 2.00421 0.00278 0.00371 -0.00115 0.00256 2.00677 A10 2.12492 -0.00144 -0.00165 0.00007 -0.00158 2.12334 A11 2.15403 -0.00134 -0.00206 0.00107 -0.00098 2.15304 A12 1.92696 0.00033 0.00036 0.00001 0.00037 1.92733 A13 2.14205 0.00033 0.00048 0.00022 0.00071 2.14276 A14 2.21410 -0.00066 -0.00079 -0.00035 -0.00114 2.21296 A15 1.93971 0.00102 -0.00015 0.00242 0.00228 1.94199 A16 1.90541 -0.00028 0.00346 -0.00680 -0.00334 1.90207 A17 1.86657 -0.00051 -0.00289 0.00317 0.00028 1.86685 A18 1.93686 -0.00054 -0.00323 0.00484 0.00161 1.93847 A19 1.91855 -0.00011 0.00078 -0.00168 -0.00089 1.91765 A20 1.89489 0.00042 0.00212 -0.00217 -0.00005 1.89483 A21 1.91776 -0.00051 0.00142 -0.00437 -0.00294 1.91482 A22 1.93169 -0.00131 -0.00475 0.00810 0.00336 1.93505 A23 1.87342 0.00102 -0.00050 0.00076 0.00026 1.87368 A24 1.90826 0.00171 0.00255 -0.00029 0.00226 1.91052 A25 1.90178 -0.00096 -0.00116 0.00125 0.00009 1.90188 A26 1.93051 0.00001 0.00241 -0.00557 -0.00315 1.92736 A27 1.93968 0.00081 -0.00184 0.00248 0.00066 1.94034 A28 1.91809 -0.00122 -0.00609 0.01098 0.00490 1.92299 A29 1.88936 0.00013 0.00255 -0.00466 -0.00212 1.88724 A30 1.91774 -0.00062 -0.00114 -0.00134 -0.00245 1.91529 A31 1.90732 -0.00037 0.00298 -0.00588 -0.00290 1.90442 A32 1.89073 0.00131 0.00375 -0.00184 0.00190 1.89263 A33 1.92234 0.00033 -0.00262 0.00514 0.00252 1.92486 A34 1.92703 0.00017 0.00279 -0.00414 -0.00135 1.92568 A35 1.92852 -0.00025 -0.00054 0.00018 -0.00036 1.92816 A36 1.89787 -0.00019 0.00094 -0.00178 -0.00085 1.89703 A37 1.89580 -0.00015 -0.00176 0.00235 0.00060 1.89640 A38 1.89150 0.00007 0.00118 -0.00178 -0.00060 1.89091 A39 1.98049 0.00143 0.00100 -0.00074 0.00026 1.98074 A40 2.15092 0.00203 -0.00096 0.00362 0.00264 2.15356 A41 2.15177 -0.00346 -0.00006 -0.00296 -0.00304 2.14874 A42 1.92542 0.00054 0.00066 -0.00016 0.00050 1.92591 A43 2.10877 -0.00023 0.00146 -0.00293 -0.00147 2.10731 A44 2.24866 -0.00031 -0.00213 0.00312 0.00099 2.24966 A45 1.99195 -0.00043 -0.00021 -0.00070 -0.00091 1.99104 A46 2.08308 0.00033 -0.00031 0.00136 0.00105 2.08413 A47 2.20811 0.00010 0.00051 -0.00066 -0.00015 2.20796 A48 2.11479 0.00020 0.00127 -0.00199 -0.00073 2.11407 A49 2.08893 0.00024 -0.00010 0.00073 0.00064 2.08957 A50 2.07946 -0.00044 -0.00117 0.00126 0.00009 2.07955 A51 2.10606 0.00030 0.00072 -0.00076 -0.00003 2.10602 A52 2.09948 -0.00035 -0.00191 0.00258 0.00068 2.10016 A53 2.07751 0.00005 0.00114 -0.00177 -0.00063 2.07688 A54 2.08734 0.00033 0.00158 -0.00222 -0.00064 2.08670 A55 2.10015 0.00022 0.00204 -0.00291 -0.00087 2.09927 A56 2.09566 -0.00054 -0.00363 0.00515 0.00152 2.09718 A57 2.09129 0.00022 0.00097 -0.00127 -0.00030 2.09099 A58 2.09178 0.00056 0.00242 -0.00339 -0.00097 2.09081 A59 2.10012 -0.00078 -0.00339 0.00466 0.00127 2.10139 A60 2.08607 0.00054 0.00264 -0.00370 -0.00106 2.08501 A61 2.09574 -0.00056 -0.00352 0.00499 0.00147 2.09721 A62 2.10136 0.00002 0.00088 -0.00130 -0.00041 2.10095 A63 2.10729 0.00005 -0.00040 0.00079 0.00039 2.10767 A64 2.08400 -0.00031 -0.00230 0.00342 0.00112 2.08512 A65 2.09185 0.00026 0.00272 -0.00423 -0.00151 2.09034 A66 2.10265 -0.00143 -0.00209 0.00152 -0.00056 2.10209 A67 2.13530 0.00127 0.00096 -0.00026 0.00072 2.13602 A68 2.04480 0.00015 0.00088 -0.00105 -0.00016 2.04464 A69 2.09415 0.00007 0.00044 -0.00089 -0.00045 2.09370 A70 2.08810 -0.00006 -0.00164 0.00275 0.00111 2.08921 A71 2.10093 -0.00001 0.00117 -0.00183 -0.00066 2.10027 A72 2.07006 0.00006 0.00198 -0.00337 -0.00139 2.06867 A73 2.07756 -0.00014 -0.00033 0.00039 0.00006 2.07763 A74 2.13556 0.00008 -0.00165 0.00299 0.00133 2.13689 A75 2.06333 0.00001 0.00128 -0.00225 -0.00097 2.06236 A76 2.10108 -0.00011 -0.00276 0.00461 0.00185 2.10293 A77 2.11878 0.00010 0.00148 -0.00237 -0.00089 2.11789 A78 2.08206 0.00012 -0.00010 0.00037 0.00027 2.08233 A79 2.11866 0.00005 0.00150 -0.00246 -0.00096 2.11770 A80 2.08247 -0.00017 -0.00140 0.00209 0.00069 2.08316 A81 2.08165 0.00102 0.00171 -0.00175 -0.00004 2.08161 A82 2.05505 -0.00060 -0.00091 0.00093 0.00003 2.05508 A83 2.14645 -0.00043 -0.00082 0.00081 -0.00002 2.14644 A84 3.13632 0.00048 0.00431 -0.00106 0.00325 3.13957 A85 3.14394 -0.00012 -0.00220 0.00402 0.00182 3.14576 D1 0.00582 -0.00017 -0.00527 0.00876 0.00349 0.00931 D2 -3.13939 -0.00034 0.00234 -0.01338 -0.01108 3.13272 D3 0.00323 0.00016 0.00392 -0.00561 -0.00168 0.00155 D4 -3.11307 0.00008 0.00448 -0.00701 -0.00253 -3.11560 D5 1.28508 -0.00025 -0.04397 0.05970 0.01573 1.30081 D6 -0.82415 -0.00121 -0.04503 0.05769 0.01266 -0.81148 D7 -2.93244 -0.00109 -0.04487 0.05924 0.01437 -2.91807 D8 0.00810 0.00009 0.00198 -0.00237 -0.00038 0.00771 D9 3.05232 0.00013 -0.00260 0.00735 0.00475 3.05707 D10 -0.00957 -0.00014 -0.00223 0.00204 -0.00018 -0.00975 D11 -3.13830 -0.00015 -0.00716 0.01088 0.00373 -3.13457 D12 -3.04356 -0.00014 0.00350 -0.00971 -0.00621 -3.04977 D13 0.11090 -0.00015 -0.00143 -0.00087 -0.00230 0.10859 D14 -1.56814 -0.00010 -0.00960 0.01770 0.00810 -1.56004 D15 2.57296 0.00010 -0.00780 0.01465 0.00685 2.57981 D16 0.52597 0.00003 -0.01052 0.01902 0.00850 0.53448 D17 1.45513 0.00002 -0.01550 0.03019 0.01469 1.46982 D18 -0.68696 0.00021 -0.01370 0.02714 0.01344 -0.67352 D19 -2.73394 0.00015 -0.01642 0.03151 0.01509 -2.71886 D20 -0.00427 -0.00004 -0.00121 0.00204 0.00083 -0.00344 D21 3.12824 0.00001 -0.00027 0.00072 0.00045 3.12870 D22 -0.00121 -0.00003 -0.00006 -0.00087 -0.00092 -0.00213 D23 -3.13355 -0.00008 -0.00102 0.00048 -0.00054 -3.13409 D24 0.00640 0.00009 0.00134 -0.00073 0.00062 0.00702 D25 3.13447 0.00011 0.00654 -0.01001 -0.00347 3.13100 D26 -0.01325 0.00013 0.00508 -0.00936 -0.00429 -0.01754 D27 3.13196 0.00029 -0.00253 0.01278 0.01022 -3.14100 D28 0.01604 -0.00002 -0.00198 0.00496 0.00298 0.01902 D29 -3.13471 -0.00006 -0.00348 0.00616 0.00268 -3.13203 D30 0.95210 0.00037 -0.02297 0.02371 0.00074 0.95284 D31 3.07538 -0.00048 -0.02630 0.03079 0.00448 3.07986 D32 -1.09596 -0.00001 -0.02250 0.02456 0.00206 -1.09390 D33 3.07594 0.00034 -0.02088 0.02005 -0.00083 3.07512 D34 -1.08396 -0.00051 -0.02422 0.02713 0.00291 -1.08105 D35 1.02788 -0.00004 -0.02042 0.02091 0.00049 1.02837 D36 -1.11087 0.00044 -0.01980 0.01935 -0.00045 -1.11132 D37 1.01241 -0.00041 -0.02313 0.02643 0.00329 1.01570 D38 3.12425 0.00006 -0.01933 0.02021 0.00087 3.12513 D39 -0.99898 -0.00089 -0.02168 -0.06684 -0.08851 -1.08749 D40 1.12763 -0.00196 -0.02840 -0.05942 -0.08782 1.03981 D41 -3.09369 -0.00100 -0.02586 -0.05813 -0.08399 3.10550 D42 -3.11384 -0.00053 -0.02210 -0.06638 -0.08848 3.08087 D43 -0.98723 -0.00161 -0.02882 -0.05896 -0.08779 -1.07502 D44 1.07464 -0.00064 -0.02628 -0.05768 -0.08396 0.99068 D45 1.07506 -0.00044 -0.02380 -0.06427 -0.08806 0.98699 D46 -3.08152 -0.00151 -0.03052 -0.05685 -0.08737 3.11429 D47 -1.01965 -0.00055 -0.02798 -0.05557 -0.08355 -1.10320 D48 -0.04952 0.00020 0.00789 0.00575 0.01364 -0.03588 D49 3.12436 0.00054 0.01587 -0.00198 0.01389 3.13825 D50 2.02645 -0.00035 0.00867 0.00167 0.01033 2.03679 D51 -1.08285 -0.00002 0.01665 -0.00607 0.01058 -1.07226 D52 -2.15856 0.00116 0.01257 -0.00133 0.01124 -2.14732 D53 1.01532 0.00149 0.02055 -0.00907 0.01149 1.02681 D54 1.01326 -0.00065 -0.00957 0.01811 0.00854 1.02180 D55 3.10952 -0.00056 -0.00832 0.01655 0.00824 3.11776 D56 -1.08137 -0.00052 -0.00538 0.01177 0.00639 -1.07497 D57 -1.11355 0.00077 0.00006 0.00352 0.00358 -1.10997 D58 0.98271 0.00087 0.00132 0.00196 0.00328 0.98599 D59 3.07501 0.00091 0.00426 -0.00282 0.00143 3.07645 D60 3.09728 -0.00023 -0.00564 0.01011 0.00447 3.10174 D61 -1.08965 -0.00014 -0.00438 0.00855 0.00417 -1.08548 D62 1.00265 -0.00010 -0.00145 0.00377 0.00232 1.00497 D63 2.36691 -0.00010 -0.00904 0.00326 -0.00577 2.36114 D64 -0.77866 -0.00027 -0.00070 -0.02103 -0.02171 -0.80037 D65 -1.77665 -0.00030 -0.01604 0.01273 -0.00332 -1.77998 D66 1.36097 -0.00047 -0.00770 -0.01156 -0.01927 1.34170 D67 0.30589 -0.00033 -0.01083 0.00372 -0.00713 0.29876 D68 -2.83968 -0.00050 -0.00249 -0.02057 -0.02307 -2.86275 D69 -0.01134 -0.00012 -0.00201 0.00170 -0.00031 -0.01164 D70 3.14019 -0.00008 -0.00039 0.00039 0.00000 3.14019 D71 3.10238 -0.00003 -0.00255 0.00313 0.00058 3.10296 D72 -0.02928 0.00001 -0.00093 0.00182 0.00089 -0.02839 D73 2.84876 0.00005 0.00043 0.00007 0.00050 2.84927 D74 -0.28973 0.00003 -0.00056 0.00137 0.00081 -0.28892 D75 -0.30323 0.00000 -0.00127 0.00144 0.00017 -0.30306 D76 2.84147 -0.00001 -0.00226 0.00273 0.00047 2.84194 D77 3.13416 -0.00001 -0.00256 0.00416 0.00161 3.13576 D78 -0.02561 -0.00005 -0.00500 0.00761 0.00261 -0.02300 D79 -0.01052 -0.00000 -0.00157 0.00287 0.00131 -0.00921 D80 3.11290 -0.00004 -0.00401 0.00632 0.00231 3.11521 D81 -3.13774 0.00002 0.00262 -0.00414 -0.00152 -3.13926 D82 -0.00619 0.00006 0.00442 -0.00687 -0.00244 -0.00863 D83 0.00689 0.00001 0.00164 -0.00286 -0.00122 0.00567 D84 3.13844 0.00005 0.00344 -0.00559 -0.00215 3.13630 D85 0.00725 -0.00001 -0.00004 -0.00019 -0.00023 0.00702 D86 3.13917 -0.00002 -0.00068 0.00064 -0.00003 3.13914 D87 -3.11640 0.00003 0.00241 -0.00364 -0.00123 -3.11763 D88 0.01553 0.00002 0.00178 -0.00281 -0.00103 0.01450 D89 3.13791 0.00001 0.00163 -0.00285 -0.00123 3.13668 D90 -0.00027 0.00002 0.00161 -0.00257 -0.00096 -0.00123 D91 0.00596 0.00002 0.00222 -0.00363 -0.00141 0.00455 D92 -3.13223 0.00003 0.00221 -0.00335 -0.00114 -3.13337 D93 -3.14148 0.00000 -0.00155 0.00286 0.00131 -3.14017 D94 0.00499 -0.00003 -0.00276 0.00440 0.00164 0.00663 D95 -0.00330 -0.00001 -0.00154 0.00258 0.00105 -0.00226 D96 -3.14001 -0.00004 -0.00275 0.00412 0.00137 -3.13864 D97 -0.00007 -0.00000 -0.00010 0.00016 0.00006 -0.00001 D98 -3.13157 -0.00004 -0.00189 0.00285 0.00097 -3.13061 D99 3.13663 0.00003 0.00111 -0.00137 -0.00027 3.13636 D100 0.00512 -0.00001 -0.00068 0.00133 0.00065 0.00577 D101 -3.10493 0.00007 0.00326 -0.00328 -0.00000 -3.10493 D102 0.03178 0.00011 -0.00052 0.00327 0.00275 0.03453 D103 0.00600 -0.00023 -0.00430 0.00408 -0.00022 0.00578 D104 -3.14047 -0.00019 -0.00809 0.01062 0.00253 -3.13794 D105 -0.03011 0.00035 -0.00131 0.00540 0.00409 -0.02602 D106 3.10339 -0.00013 -0.00412 0.00455 0.00044 3.10382 D107 -3.14043 0.00070 0.00649 -0.00214 0.00434 -3.13609 D108 -0.00693 0.00022 0.00368 -0.00299 0.00069 -0.00624 D109 3.13702 0.00011 0.00245 -0.00275 -0.00030 3.13672 D110 -0.00117 0.00008 0.00218 -0.00274 -0.00056 -0.00173 D111 0.00034 0.00006 0.00628 -0.00935 -0.00307 -0.00273 D112 -3.13784 0.00003 0.00601 -0.00934 -0.00333 -3.14117 D113 -3.14130 0.00007 0.00058 0.00004 0.00061 -3.14068 D114 0.00214 -0.00007 -0.00167 0.00192 0.00024 0.00238 D115 -0.00312 0.00010 0.00085 0.00002 0.00087 -0.00226 D116 3.14031 -0.00004 -0.00140 0.00190 0.00050 3.14081 D117 0.00232 -0.00012 -0.00156 0.00116 -0.00040 0.00192 D118 -3.13910 -0.00023 -0.00193 0.00030 -0.00163 -3.14073 D119 -3.14113 0.00003 0.00072 -0.00074 -0.00002 -3.14115 D120 0.00063 -0.00008 0.00035 -0.00160 -0.00125 -0.00062 D121 3.13639 -0.00052 -0.00350 -0.00048 -0.00398 3.13241 D122 0.00277 -0.00005 -0.00075 0.00037 -0.00038 0.00240 D123 -0.00537 -0.00041 -0.00314 0.00036 -0.00278 -0.00814 D124 -3.13898 0.00006 -0.00039 0.00121 0.00083 -3.13816 Item Value Threshold Converged? Maximum Force 0.003462 0.000002 NO RMS Force 0.000694 0.000001 NO Maximum Displacement 0.454025 0.000006 NO RMS Displacement 0.116778 0.000004 NO Predicted change in Energy=-4.112252D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995164 7.967375 6.728235 2 9 0 -2.012397 10.772846 2.794925 3 9 0 2.495796 9.428203 0.086364 4 8 0 1.056431 8.436191 4.556607 5 7 0 1.077199 11.222667 5.069784 6 7 0 2.105534 10.970195 5.907333 7 7 0 2.690720 12.539062 4.388953 8 7 0 -0.525411 7.363449 6.495822 9 7 0 3.813670 4.209806 11.900916 10 6 0 3.046473 11.783861 5.460904 11 6 0 1.443276 12.150506 4.170640 12 6 0 -0.147592 10.458312 5.139311 13 6 0 -0.079620 9.199451 4.227931 14 6 0 -1.386664 8.357515 4.403463 15 6 0 -1.399175 7.150841 3.458028 16 6 0 -1.514695 7.888988 5.826609 17 6 0 -2.202985 7.262576 8.074646 18 6 0 -0.887846 7.012718 7.777002 19 6 0 3.015931 4.688566 11.201491 20 6 0 0.111382 6.417757 8.670945 21 6 0 -0.095659 6.365793 10.058978 22 6 0 0.851741 5.795291 10.894042 23 6 0 2.033551 5.272149 10.345310 24 6 0 2.257039 5.323312 8.961153 25 6 0 1.299310 5.893013 8.136402 26 6 0 0.075267 9.643677 2.782462 27 6 0 1.222355 9.312849 2.060290 28 6 0 1.372851 9.760322 0.755782 29 6 0 0.414401 10.537100 0.120052 30 6 0 -0.736605 10.869955 0.828006 31 6 0 -0.885216 10.421348 2.131872 32 1 0 4.019423 11.839143 5.931104 33 1 0 0.777156 12.514946 3.402159 34 1 0 0.838509 7.994781 5.404526 35 1 0 -2.238970 9.000985 4.173521 36 1 0 -2.744159 7.053461 8.987067 37 1 0 -0.995409 6.787465 10.494950 38 1 0 0.686348 5.760531 11.965799 39 1 0 3.170650 4.915323 8.540887 40 1 0 1.462371 5.925964 7.064658 41 1 0 1.992469 8.708458 2.523557 42 1 0 0.565012 10.870523 -0.901159 43 1 0 -1.519054 11.473799 0.380938 44 1 0 -0.982256 11.100131 4.859018 45 1 0 -0.275624 10.156635 6.178993 46 1 0 -0.530973 6.514371 3.644654 47 1 0 -2.305512 6.559766 3.608870 48 1 0 -1.373238 7.481038 2.416160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.930256 0.000000 3 F 8.740658 5.428459 0.000000 4 O 4.620733 4.240423 4.799889 0.000000 5 N 5.470971 3.863020 5.483338 2.833414 0.000000 6 N 5.975611 5.165596 6.034378 3.057165 1.350075 7 N 7.661713 5.270651 5.312976 4.419566 2.190862 8 N 2.553120 5.247071 7.380518 2.722784 4.415371 9 N 9.340031 12.646566 12.982762 8.910868 10.165277 10 C 7.257621 5.807044 5.893900 3.998114 2.084695 11 C 6.613594 3.966386 5.019964 3.754298 1.342892 12 C 4.103427 3.012072 5.794903 2.424498 1.445401 13 C 4.033600 2.874840 4.882384 1.407553 2.477973 14 C 2.853778 2.968629 5.903999 2.449154 3.837147 15 C 3.729365 3.732916 5.632520 2.981442 5.030899 16 C 1.735183 4.213722 7.169633 2.919422 4.290002 17 C 1.713801 6.343010 9.517412 4.937384 5.955764 18 C 2.540093 6.342260 8.742397 4.022117 5.377183 19 C 8.178867 11.531388 12.094658 7.876473 9.167933 20 C 3.978199 7.616092 9.404427 4.679207 6.081803 21 C 4.697450 8.709906 10.749280 5.990821 7.060940 22 C 6.072114 9.928496 11.519847 6.868721 7.964246 23 C 6.755402 10.180161 11.078467 6.668959 8.009647 24 C 6.289883 9.270808 9.781054 5.525532 7.164996 25 C 4.972768 7.956855 8.873120 4.397917 6.152942 26 C 5.273202 2.373503 3.629646 2.359724 2.954475 27 C 6.433310 3.624210 2.351880 2.650973 3.567287 28 C 7.613436 4.079609 1.348862 4.037291 4.564700 29 C 7.867446 3.619374 2.358599 4.950661 5.040749 30 C 6.952608 2.346453 3.616227 4.800068 4.626767 31 C 5.621425 1.354151 4.074516 3.686487 3.622777 32 H 8.051735 6.881530 6.503465 4.716847 3.127075 33 H 6.780382 3.344436 4.845226 4.248175 2.130959 34 H 4.055860 4.759761 5.751882 0.980459 3.253962 35 H 2.857752 2.256402 6.269399 3.365325 4.090982 36 H 2.449605 7.260298 10.598068 5.998784 6.879692 37 H 4.424856 8.729714 11.291619 6.495557 7.307472 38 H 6.771689 10.794047 12.563713 7.886206 8.805834 39 H 7.114632 9.705185 9.607313 5.721968 7.497578 40 H 4.914281 7.334636 7.875927 3.571602 5.673001 41 H 6.565440 4.513788 2.590614 2.254681 3.693540 42 H 8.905659 4.507062 2.604499 5.996221 6.003207 43 H 7.400141 2.561651 4.515557 5.770303 5.365527 44 H 4.166525 2.329975 6.137623 3.368127 2.073835 45 H 3.534179 3.853313 6.732868 2.714118 2.048633 46 H 4.206177 4.588165 5.505740 2.654223 5.175448 47 H 3.491049 4.300984 6.609730 3.965077 5.943034 48 H 4.632618 3.374609 4.918213 3.375962 5.200591 6 7 8 9 10 6 N 0.000000 7 N 2.260368 0.000000 8 N 4.502977 6.447431 0.000000 9 N 9.194761 11.272405 7.614994 0.000000 10 C 1.321634 1.358664 5.776629 9.971392 0.000000 11 C 2.201777 1.324671 5.674338 11.332725 2.090323 12 C 2.434842 3.598413 3.400153 10.022711 3.473118 13 C 3.275793 4.342087 2.951772 9.946304 4.239322 14 C 4.613368 5.840429 2.471414 10.022912 5.701818 15 C 5.733196 6.828381 3.168100 10.349193 6.726081 16 C 4.754621 6.432384 1.304884 8.878348 6.008996 17 C 6.083340 8.085418 2.305888 7.756280 7.404760 18 C 5.302604 7.404423 1.376878 6.853265 6.603557 19 C 8.265337 10.399362 6.468340 1.163956 9.126800 20 C 5.686730 7.903090 2.455810 5.386529 6.907546 21 C 6.578900 8.833025 3.725062 4.829479 7.769860 22 C 7.295128 9.548637 4.868265 3.507219 8.378473 23 C 7.222780 9.419028 5.073498 2.591776 8.202793 24 C 6.421531 8.553370 4.240525 3.507877 7.390104 25 C 5.603260 7.755602 2.860645 4.829779 6.701713 26 C 3.955560 4.219558 4.398783 11.253836 4.536795 27 C 4.280951 4.241135 5.150610 11.383931 4.582301 28 C 5.342199 4.760054 6.503573 12.687784 5.388311 29 C 6.044842 5.235742 7.183714 13.797770 6.083331 30 C 5.821285 5.216591 6.668157 13.699340 6.050673 31 C 4.847672 4.729318 5.340811 12.493879 5.328891 32 H 2.102048 2.152572 6.403612 9.689570 1.082024 33 H 3.229046 2.153154 6.148605 12.264773 3.150034 34 H 3.272805 5.011244 1.857359 8.085834 4.385819 35 H 5.075293 6.071758 3.318266 10.922568 6.110454 36 H 6.953064 8.987346 3.350409 7.718939 8.266917 37 H 6.939547 9.162511 4.067638 5.634564 8.163479 38 H 8.115399 10.362171 5.827380 3.491289 9.174113 39 H 6.688165 8.694267 4.882261 3.492997 7.528514 40 H 5.215106 7.238874 2.518177 5.644750 6.276652 41 H 4.071630 4.317497 4.891590 10.558859 4.381442 42 H 6.981310 5.940366 8.258565 14.792297 6.889679 43 H 6.628144 5.909414 7.434656 14.625780 6.837122 44 H 3.263479 3.972687 4.104952 10.957455 4.130425 45 H 2.530927 4.204688 2.822172 9.210184 3.768268 46 H 5.650243 6.872422 2.974916 9.610037 6.623021 47 H 6.647717 7.830891 3.485564 10.569992 7.704864 48 H 6.038572 6.781687 4.168486 11.294493 6.878851 11 12 13 14 15 11 C 0.000000 12 C 2.516487 0.000000 13 C 3.321328 1.555624 0.000000 14 C 4.738095 2.547572 1.564618 0.000000 15 C 5.795169 3.915678 2.555538 1.532992 0.000000 16 C 5.445399 2.990448 2.516451 1.503747 2.483622 17 C 7.240742 4.801412 4.801810 3.916996 4.687405 18 C 6.696031 4.401989 4.246284 3.665796 4.351330 19 C 10.372399 8.946948 8.863468 8.891413 9.247550 20 C 7.408853 5.372671 5.245444 4.921200 5.476651 21 C 8.396651 6.399572 6.483130 6.133392 6.774068 22 C 9.270534 7.473912 7.542729 7.328237 7.886599 23 C 9.262115 7.665253 7.570437 7.518172 7.921348 24 C 8.379845 6.837906 6.548879 6.576892 6.855082 25 C 7.409738 5.649605 5.301898 5.217572 5.545370 26 C 3.175323 2.503605 1.520101 2.533594 2.973987 27 C 3.543259 3.559384 2.531139 3.634570 3.674284 28 C 4.168836 4.691937 3.805269 4.784179 4.668581 29 C 4.479835 5.051238 4.348337 5.132449 5.088997 30 C 4.191049 4.370782 3.844698 4.418011 4.603023 31 C 3.545199 3.096796 2.556459 3.109820 3.566379 32 H 3.135716 4.460677 5.164390 6.609175 7.580071 33 H 1.080322 2.846507 3.522567 4.792594 5.789055 34 H 4.377015 2.666780 1.917958 2.466799 3.083556 35 H 4.845454 2.725878 2.169134 1.092407 2.154117 36 H 8.167769 5.756770 5.861264 4.955076 5.691111 37 H 8.643280 6.548036 6.777305 6.302726 7.057856 38 H 10.107879 8.328598 8.502204 8.260184 8.869303 39 H 8.627326 7.301108 6.893445 7.052380 7.191404 40 H 6.864446 5.180841 4.597876 4.594714 4.764089 41 H 3.855150 3.805787 2.727547 3.882749 3.847422 42 H 5.304040 6.096310 5.432825 6.185730 6.057769 43 H 4.857486 5.055120 4.695102 5.090133 5.307618 44 H 2.731365 1.089569 2.196727 2.809452 4.211114 45 H 3.311136 1.090110 2.182032 2.761114 4.207233 46 H 5.995026 4.235050 2.784526 2.169141 1.092564 47 H 6.754655 4.711426 3.507958 2.169691 1.092506 48 H 5.728427 4.216861 2.812277 2.172041 1.093248 16 17 18 19 20 16 C 0.000000 17 C 2.433065 0.000000 18 C 2.228188 1.371354 0.000000 19 C 7.723900 6.606040 5.689313 0.000000 20 C 3.591504 2.534874 1.466823 4.222578 0.000000 21 C 4.716644 3.030283 2.500697 3.714891 1.404350 22 C 5.971806 4.408318 3.771502 2.450119 2.424408 23 C 6.313205 5.202495 4.261496 1.427825 2.794754 24 C 5.534803 4.943527 3.761198 2.449068 2.426083 25 C 4.151829 3.761062 2.483256 3.713792 1.404374 26 C 3.856649 6.234363 5.726688 10.201994 6.714321 27 C 4.868674 7.218660 6.513397 10.400119 7.301821 28 C 6.128059 8.520042 7.871316 11.727544 8.684116 29 C 6.580175 8.991595 8.529126 12.797328 9.496241 30 C 5.871764 8.226618 7.949194 12.645168 9.058302 31 C 4.523292 6.857910 6.594411 11.416731 7.731846 32 H 6.800082 8.016115 7.126219 8.939504 7.222946 33 H 5.703510 7.635494 7.223987 11.273594 8.085733 34 H 2.393098 4.112949 3.094089 7.019760 3.699353 35 H 2.119861 4.271082 4.331722 9.777694 5.694212 36 H 3.492590 1.081254 2.216262 6.608710 2.942477 37 H 4.824564 2.746241 2.729386 4.582076 2.165332 38 H 6.860363 5.073998 4.646728 2.675860 3.408605 39 H 6.177576 5.882425 4.631844 2.674729 3.410769 40 H 3.774805 4.030067 2.685514 4.588910 2.155734 41 H 4.886909 7.106827 6.226590 9.618396 6.824675 42 H 7.647064 10.062015 9.607493 13.809335 10.566839 43 H 6.519679 8.797460 8.660336 13.553223 9.846121 44 H 3.395757 5.153375 5.022996 9.865123 6.136079 45 H 2.608006 3.960277 3.579477 8.121551 4.509857 46 H 2.760110 4.793774 4.177560 8.545167 5.068092 47 H 2.703810 4.521904 4.425863 9.458702 5.611252 48 H 3.437672 5.723169 5.403105 10.210031 6.515903 21 22 23 24 25 21 C 0.000000 22 C 1.385775 0.000000 23 C 2.410722 1.404087 0.000000 24 C 2.797709 2.435916 1.403016 0.000000 25 C 2.421933 2.795433 2.409120 1.386369 0.000000 26 C 7.982570 9.011699 8.952196 7.848688 6.650596 27 C 8.625619 9.515553 9.253478 8.037966 6.972828 28 C 10.011434 10.898502 10.608453 9.370004 8.332769 29 C 10.790839 11.779426 11.614528 10.428038 9.306582 30 C 10.291216 11.384205 11.383684 10.289569 9.073453 31 C 8.939236 10.059476 10.123933 9.083107 7.831498 32 H 7.995674 8.437601 8.158083 7.398868 6.900639 33 H 9.104236 10.064176 10.111577 9.209347 8.156942 34 H 5.018983 5.913773 5.766472 4.668894 3.477486 35 H 6.795338 8.061909 8.381506 7.527337 6.154945 36 H 2.938781 4.260287 5.276781 5.292077 4.291843 37 H 1.085094 2.134396 3.390159 3.882614 3.410063 38 H 2.147986 1.085001 2.163205 3.418497 3.880407 39 H 3.882942 3.418921 2.162466 1.085248 2.149744 40 H 3.403947 3.879965 3.393582 2.142751 1.084578 41 H 8.162776 8.936040 8.543402 7.278177 6.317533 42 H 11.868178 12.843946 12.648377 11.441141 10.343708 43 H 11.035498 12.181604 12.262552 11.211934 9.961705 44 H 7.087990 8.241747 8.553355 7.790520 6.562079 45 H 5.427444 6.521039 6.822660 6.125014 4.948771 46 H 6.430795 7.415025 7.281394 6.120196 4.889972 47 H 6.820921 7.976616 8.115729 7.140913 5.825620 48 H 7.828706 8.925623 8.908244 7.789199 6.510414 26 27 28 29 30 26 C 0.000000 27 C 1.395274 0.000000 28 C 2.409308 1.387308 0.000000 29 C 2.828718 2.432304 1.387862 0.000000 30 C 2.445974 2.789377 2.384597 1.391692 0.000000 31 C 1.396628 2.382384 2.725701 2.397879 1.386866 32 H 5.503670 5.402680 6.173314 6.961309 7.042779 33 H 3.020077 3.500321 3.866022 3.849116 3.409360 34 H 3.190081 3.615046 5.001348 5.879534 5.629577 35 H 2.775570 4.067404 5.030187 5.082385 4.116141 36 H 7.290782 8.295680 9.593275 10.036743 9.228552 37 H 8.293779 9.079622 10.454565 11.121413 10.496833 38 H 9.989290 10.536858 11.922001 12.775417 12.336184 39 H 8.068344 8.070454 9.344194 10.493414 10.498229 40 H 5.838034 6.047503 7.383240 8.401688 8.256777 41 H 2.148797 1.083042 2.148342 3.407502 3.872313 42 H 3.913318 3.410077 2.151883 1.084769 2.164305 43 H 3.414458 3.873661 3.382251 2.164189 1.084769 44 H 2.748036 3.985921 4.917130 4.972469 4.045044 45 H 3.452923 4.463142 5.682056 6.109964 5.417969 46 H 3.302038 3.662764 4.744083 5.431289 5.191040 47 H 3.982658 4.735336 5.649250 5.948862 5.363991 48 H 2.628564 3.196760 3.936114 4.219868 3.796353 31 32 33 34 35 31 C 0.000000 32 H 6.363945 0.000000 33 H 2.959774 4.167081 0.000000 34 H 4.423768 5.017431 4.944202 0.000000 35 H 2.831680 7.093075 4.694671 3.463913 0.000000 36 H 7.860791 8.831065 8.568470 5.153270 5.217116 37 H 9.119119 8.455571 9.287287 5.543760 6.812238 38 H 10.995415 9.191107 10.907167 6.932916 8.931832 39 H 9.372398 7.447863 9.481013 4.975812 8.064149 40 H 7.074745 6.541341 7.569551 2.724930 5.613764 41 H 3.371718 5.051841 4.091244 3.184484 4.551156 42 H 3.391783 7.716929 4.611690 6.935874 6.091785 43 H 2.138965 7.849366 3.935016 6.549664 4.584405 44 H 2.812025 5.168395 2.686944 3.640874 2.540797 45 H 4.101325 4.619492 3.792201 2.552391 3.035156 46 H 4.204577 7.367981 6.146292 2.676611 3.062711 47 H 4.371565 8.559754 6.708930 3.894678 2.506554 48 H 2.994063 7.773590 5.562070 3.753143 2.479526 36 37 38 39 40 36 H 0.000000 37 H 2.324348 0.000000 38 H 4.723653 2.458922 0.000000 39 H 6.305211 4.967829 4.314644 0.000000 40 H 4.760441 4.306944 4.964953 2.473634 0.000000 41 H 8.182397 8.727011 9.977582 7.210010 5.352090 42 H 11.103944 12.205636 13.845047 11.463244 9.418500 43 H 9.752216 11.159264 13.103978 11.471342 9.183652 44 H 6.043230 7.096689 9.044441 8.309912 6.132948 45 H 4.858871 5.522397 7.330637 6.702737 4.658712 46 H 5.807770 6.871451 8.443435 6.342875 4.002008 47 H 5.418593 7.013296 8.912254 7.550982 5.151807 48 H 6.725999 8.117305 9.919558 8.046246 5.662813 41 42 43 44 45 41 H 0.000000 42 H 4.294279 0.000000 43 H 4.956684 2.520128 0.000000 44 H 4.474758 5.968784 4.525591 0.000000 45 H 4.539127 7.165532 6.074413 1.769704 0.000000 46 H 3.526845 6.390747 6.018643 4.765242 4.444565 47 H 4.926197 6.867524 5.931760 4.891707 4.864509 48 H 3.584142 5.123478 4.483919 4.383863 4.745786 46 47 48 46 H 0.000000 47 H 1.775480 0.000000 48 H 1.775683 1.772126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2309121 0.0733276 0.0659022 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3130.4343250302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3130.3800253904 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.037046 0.000089 -0.004420 Rot= 0.999999 -0.000333 -0.000556 0.001029 Ang= -0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 3.33D-15 for 3111. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2823 2712. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2932 2770. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26285257 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 -0.000525664 0.001039551 -0.000324131 2 9 -0.000969683 0.000617609 0.000454555 3 9 -0.001748609 0.000505968 0.000784610 4 8 -0.003115389 0.000437152 0.000712656 5 7 -0.000003113 -0.001575315 0.001656991 6 7 -0.000441708 -0.001439589 0.000907922 7 7 -0.001691522 -0.000144146 -0.000705339 8 7 -0.000348616 0.001242681 0.000389931 9 7 -0.000835494 0.000685306 -0.000890162 10 6 -0.002440840 0.000243787 -0.001375999 11 6 0.002931289 0.001859780 0.000233982 12 6 0.001863247 -0.000242392 -0.000424626 13 6 0.000793798 0.000003472 0.000497426 14 6 0.000897553 -0.000083470 0.000376506 15 6 -0.000068976 -0.000336660 0.000321856 16 6 0.000644076 -0.000544004 -0.000815932 17 6 -0.000020387 -0.000328833 -0.000072568 18 6 0.000569289 -0.000037208 -0.000189990 19 6 0.001313279 -0.001206369 0.001622172 20 6 0.000511605 -0.000106560 0.000191329 21 6 0.000630277 -0.000420056 -0.001062345 22 6 0.000446423 -0.000079967 -0.001264001 23 6 0.000082345 0.000138346 -0.000016528 24 6 -0.001270717 0.000450470 0.000911387 25 6 -0.000867313 0.000247363 0.000280069 26 6 0.000262579 -0.000097413 -0.000740901 27 6 -0.000300307 -0.000017710 0.000361904 28 6 0.001681712 -0.000334147 -0.000938765 29 6 0.000118915 -0.000163885 -0.000033002 30 6 0.000059339 -0.000136543 0.000269306 31 6 0.000944733 0.000163929 -0.000384292 32 1 -0.000314584 -0.000045232 -0.000172189 33 1 0.000199247 0.000021697 -0.000494028 34 1 0.001422919 -0.000630932 -0.000965290 35 1 -0.000259297 0.000354253 -0.000078157 36 1 0.000158468 -0.000126111 -0.000126231 37 1 -0.000200216 0.000286723 -0.000173847 38 1 0.000471047 -0.000195365 0.000079749 39 1 0.000074810 -0.000005417 0.000422765 40 1 -0.000343230 0.000376326 -0.000171456 41 1 -0.000010243 0.000214853 0.000218511 42 1 0.000220614 -0.000104249 0.000116527 43 1 -0.000184466 0.000010793 0.000128617 44 1 -0.000443508 0.000356145 -0.000684430 45 1 0.000032700 -0.000487003 0.000854954 46 1 0.000185726 0.000267507 0.000044759 47 1 -0.000179631 -0.000436406 0.000032582 48 1 0.000067523 -0.000198729 0.000233145 ------------------------------------------------------------------- Cartesian Forces: Max 0.003115389 RMS 0.000776509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003236102 RMS 0.000609032 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= -1.48D-04 DEPred=-4.11D-04 R= 3.60D-01 Trust test= 3.60D-01 RLast= 2.69D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00245 0.00331 0.00510 0.00638 0.00823 Eigenvalues --- 0.01141 0.01204 0.01297 0.01496 0.01660 Eigenvalues --- 0.01702 0.01722 0.01760 0.01802 0.01898 Eigenvalues --- 0.02015 0.02066 0.02083 0.02127 0.02135 Eigenvalues --- 0.02168 0.02170 0.02176 0.02182 0.02199 Eigenvalues --- 0.02204 0.02210 0.02217 0.02226 0.02231 Eigenvalues --- 0.02242 0.02247 0.02276 0.02351 0.02391 Eigenvalues --- 0.02471 0.02525 0.02559 0.04349 0.04552 Eigenvalues --- 0.04965 0.05390 0.05564 0.05597 0.05631 Eigenvalues --- 0.05905 0.06706 0.07468 0.09427 0.12431 Eigenvalues --- 0.15426 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16054 0.16357 0.16405 Eigenvalues --- 0.17515 0.19014 0.20840 0.21846 0.22041 Eigenvalues --- 0.22346 0.22641 0.23234 0.23497 0.23722 Eigenvalues --- 0.23728 0.24318 0.24618 0.24926 0.24985 Eigenvalues --- 0.24994 0.24999 0.25000 0.25000 0.25113 Eigenvalues --- 0.26334 0.27345 0.28669 0.29177 0.29829 Eigenvalues --- 0.30563 0.31508 0.33311 0.34356 0.34442 Eigenvalues --- 0.34460 0.34581 0.34693 0.34803 0.35283 Eigenvalues --- 0.35357 0.35362 0.35392 0.35423 0.35440 Eigenvalues --- 0.35634 0.35865 0.35889 0.35950 0.36116 Eigenvalues --- 0.38185 0.40840 0.41343 0.41732 0.42342 Eigenvalues --- 0.42831 0.43039 0.44659 0.45353 0.46273 Eigenvalues --- 0.46565 0.46740 0.46848 0.46883 0.47541 Eigenvalues --- 0.47747 0.47887 0.48210 0.49575 0.52141 Eigenvalues --- 0.52578 0.53509 0.54310 0.55961 0.59597 Eigenvalues --- 0.63356 0.64105 1.26156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.70876631D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.39314 0.27855 0.25076 0.07755 Iteration 1 RMS(Cart)= 0.05743242 RMS(Int)= 0.00029684 Iteration 2 RMS(Cart)= 0.00091642 RMS(Int)= 0.00000555 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27902 0.00006 0.00270 -0.00106 0.00163 3.28065 R2 3.23861 0.00058 0.00125 0.00047 0.00172 3.24034 R3 2.55897 0.00119 0.00195 0.00029 0.00224 2.56121 R4 2.54898 -0.00197 -0.00403 -0.00013 -0.00416 2.54482 R5 2.65989 -0.00132 -0.00378 0.00007 -0.00371 2.65618 R6 1.85280 -0.00087 -0.00348 0.00051 -0.00297 1.84982 R7 2.55127 -0.00147 -0.00003 -0.00133 -0.00135 2.54992 R8 2.53770 0.00171 0.00230 0.00088 0.00318 2.54087 R9 2.73141 -0.00206 -0.00383 -0.00067 -0.00450 2.72691 R10 2.49753 -0.00013 -0.00029 -0.00005 -0.00033 2.49719 R11 2.56750 -0.00031 -0.00035 -0.00020 -0.00055 2.56696 R12 2.50327 -0.00324 -0.00285 -0.00165 -0.00450 2.49877 R13 2.46587 -0.00077 -0.00150 0.00006 -0.00145 2.46443 R14 2.60192 -0.00076 -0.00062 -0.00038 -0.00099 2.60093 R15 2.19956 -0.00139 -0.00064 -0.00025 -0.00089 2.19867 R16 2.04473 -0.00036 -0.00023 -0.00047 -0.00069 2.04404 R17 2.04151 0.00023 0.00036 0.00009 0.00045 2.04196 R18 2.93970 -0.00129 -0.00056 -0.00101 -0.00157 2.93814 R19 2.05899 0.00072 0.00077 0.00068 0.00145 2.06043 R20 2.06001 0.00095 0.00095 0.00037 0.00132 2.06133 R21 2.95670 -0.00150 -0.00186 -0.00029 -0.00215 2.95455 R22 2.87258 -0.00003 0.00093 -0.00099 -0.00006 2.87252 R23 2.89693 0.00016 -0.00017 0.00025 0.00008 2.89702 R24 2.84167 -0.00162 -0.00172 -0.00092 -0.00264 2.83903 R25 2.06435 0.00043 0.00071 0.00017 0.00088 2.06523 R26 2.06465 -0.00000 -0.00020 -0.00006 -0.00026 2.06439 R27 2.06454 0.00039 0.00029 0.00039 0.00069 2.06523 R28 2.06594 -0.00028 -0.00000 -0.00023 -0.00024 2.06570 R29 2.59148 0.00019 0.00011 0.00008 0.00020 2.59168 R30 2.04327 -0.00016 -0.00014 -0.00019 -0.00033 2.04295 R31 2.77189 -0.00011 -0.00011 0.00011 -0.00001 2.77189 R32 2.69820 0.00098 0.00094 0.00070 0.00165 2.69984 R33 2.65384 -0.00113 -0.00098 -0.00074 -0.00172 2.65212 R34 2.65388 -0.00149 -0.00104 -0.00104 -0.00207 2.65181 R35 2.61873 0.00032 -0.00020 0.00039 0.00019 2.61892 R36 2.05053 0.00021 0.00041 0.00011 0.00052 2.05105 R37 2.65334 -0.00116 -0.00064 -0.00096 -0.00159 2.65175 R38 2.05035 0.00001 0.00021 -0.00007 0.00014 2.05049 R39 2.65132 -0.00082 -0.00070 -0.00058 -0.00128 2.65003 R40 2.61986 0.00047 -0.00009 0.00049 0.00040 2.62026 R41 2.05082 -0.00010 0.00013 -0.00018 -0.00005 2.05077 R42 2.04956 0.00013 0.00015 0.00002 0.00017 2.04972 R43 2.63669 -0.00056 -0.00012 -0.00058 -0.00070 2.63599 R44 2.63924 0.00013 -0.00020 0.00023 0.00003 2.63927 R45 2.62163 -0.00004 0.00052 -0.00029 0.00022 2.62185 R46 2.04665 -0.00003 -0.00009 0.00005 -0.00004 2.04661 R47 2.62268 -0.00030 0.00041 -0.00038 0.00003 2.62271 R48 2.62992 0.00024 -0.00010 0.00027 0.00017 2.63009 R49 2.04992 -0.00011 0.00000 -0.00014 -0.00014 2.04978 R50 2.62080 -0.00032 -0.00031 -0.00015 -0.00046 2.62034 R51 2.04992 0.00009 0.00013 0.00005 0.00019 2.05010 A1 1.56606 -0.00067 -0.00106 -0.00055 -0.00163 1.56443 A2 1.84074 0.00288 0.00515 0.00364 0.00879 1.84953 A3 1.91446 0.00076 -0.00090 0.00227 0.00137 1.91584 A4 2.11379 -0.00065 -0.00293 -0.00096 -0.00388 2.10991 A5 2.25052 -0.00011 0.00327 -0.00106 0.00222 2.25274 A6 1.79015 -0.00203 0.00034 -0.00452 -0.00418 1.78597 A7 1.78602 -0.00082 0.00114 -0.00324 -0.00210 1.78391 A8 1.96085 0.00020 0.00003 0.00051 0.00052 1.96137 A9 2.00677 0.00194 -0.00044 0.00495 0.00451 2.01128 A10 2.12334 -0.00098 0.00050 -0.00263 -0.00212 2.12121 A11 2.15304 -0.00097 -0.00005 -0.00232 -0.00238 2.15066 A12 1.92733 0.00015 -0.00014 0.00053 0.00038 1.92771 A13 2.14276 0.00026 -0.00031 0.00108 0.00078 2.14353 A14 2.21296 -0.00040 0.00051 -0.00161 -0.00109 2.21187 A15 1.94199 0.00038 -0.00170 0.00198 0.00028 1.94228 A16 1.90207 -0.00002 0.00350 -0.00109 0.00240 1.90448 A17 1.86685 -0.00012 -0.00108 -0.00111 -0.00219 1.86465 A18 1.93847 -0.00031 -0.00243 -0.00014 -0.00257 1.93590 A19 1.91765 -0.00022 0.00100 -0.00100 0.00000 1.91766 A20 1.89483 0.00030 0.00085 0.00132 0.00216 1.89700 A21 1.91482 0.00084 0.00229 -0.00048 0.00181 1.91663 A22 1.93505 -0.00048 -0.00515 0.00150 -0.00365 1.93140 A23 1.87368 -0.00053 0.00019 -0.00146 -0.00127 1.87240 A24 1.91052 -0.00106 -0.00047 0.00044 -0.00002 1.91050 A25 1.90188 -0.00009 -0.00050 0.00016 -0.00034 1.90154 A26 1.92736 0.00135 0.00372 -0.00021 0.00352 1.93087 A27 1.94034 0.00078 -0.00125 0.00101 -0.00024 1.94011 A28 1.92299 -0.00171 -0.00703 0.00052 -0.00651 1.91648 A29 1.88724 0.00036 0.00306 -0.00060 0.00245 1.88969 A30 1.91529 0.00051 0.00098 -0.00152 -0.00051 1.91478 A31 1.90442 -0.00004 0.00332 0.00062 0.00395 1.90837 A32 1.89263 0.00009 0.00105 -0.00003 0.00102 1.89365 A33 1.92486 -0.00050 -0.00258 -0.00019 -0.00277 1.92209 A34 1.92568 0.00038 0.00191 0.00071 0.00262 1.92830 A35 1.92816 0.00019 0.00003 -0.00006 -0.00003 1.92813 A36 1.89703 0.00004 0.00089 -0.00025 0.00065 1.89767 A37 1.89640 0.00000 -0.00107 -0.00040 -0.00147 1.89493 A38 1.89091 -0.00011 0.00084 0.00017 0.00101 1.89191 A39 1.98074 0.00052 0.00049 0.00039 0.00090 1.98164 A40 2.15356 0.00006 -0.00173 0.00086 -0.00084 2.15272 A41 2.14874 -0.00057 0.00131 -0.00127 0.00008 2.14881 A42 1.92591 0.00022 -0.00004 0.00076 0.00072 1.92663 A43 2.10731 0.00002 0.00149 -0.00043 0.00106 2.10837 A44 2.24966 -0.00023 -0.00146 -0.00027 -0.00173 2.24792 A45 1.99104 -0.00025 0.00062 -0.00108 -0.00047 1.99057 A46 2.08413 -0.00020 -0.00089 0.00053 -0.00035 2.08378 A47 2.20796 0.00046 0.00027 0.00054 0.00080 2.20877 A48 2.11407 0.00048 0.00098 0.00031 0.00130 2.11537 A49 2.08957 -0.00012 -0.00050 0.00036 -0.00014 2.08943 A50 2.07955 -0.00036 -0.00049 -0.00067 -0.00116 2.07839 A51 2.10602 0.00028 0.00029 0.00045 0.00074 2.10677 A52 2.10016 -0.00045 -0.00116 -0.00070 -0.00186 2.09830 A53 2.07688 0.00016 0.00084 0.00024 0.00108 2.07796 A54 2.08670 0.00046 0.00101 0.00051 0.00153 2.08823 A55 2.09927 0.00030 0.00135 0.00056 0.00191 2.10118 A56 2.09718 -0.00076 -0.00236 -0.00108 -0.00344 2.09374 A57 2.09099 0.00036 0.00055 0.00047 0.00102 2.09200 A58 2.09081 0.00071 0.00157 0.00072 0.00229 2.09309 A59 2.10139 -0.00107 -0.00211 -0.00120 -0.00331 2.09808 A60 2.08501 0.00075 0.00169 0.00086 0.00256 2.08756 A61 2.09721 -0.00080 -0.00229 -0.00108 -0.00337 2.09384 A62 2.10095 0.00005 0.00060 0.00022 0.00082 2.10178 A63 2.10767 -0.00007 -0.00041 0.00004 -0.00037 2.10730 A64 2.08512 -0.00047 -0.00163 -0.00058 -0.00221 2.08290 A65 2.09034 0.00054 0.00206 0.00054 0.00260 2.09294 A66 2.10209 -0.00069 -0.00049 -0.00151 -0.00200 2.10009 A67 2.13602 0.00038 0.00002 0.00085 0.00086 2.13688 A68 2.04464 0.00031 0.00036 0.00055 0.00091 2.04555 A69 2.09370 -0.00002 0.00052 -0.00029 0.00022 2.09393 A70 2.08921 -0.00018 -0.00135 -0.00001 -0.00135 2.08786 A71 2.10027 0.00019 0.00082 0.00030 0.00112 2.10139 A72 2.06867 0.00030 0.00167 -0.00005 0.00162 2.07029 A73 2.07763 -0.00021 -0.00016 -0.00025 -0.00042 2.07721 A74 2.13689 -0.00009 -0.00151 0.00031 -0.00120 2.13569 A75 2.06236 0.00007 0.00111 -0.00016 0.00095 2.06331 A76 2.10293 -0.00028 -0.00226 0.00001 -0.00225 2.10068 A77 2.11789 0.00021 0.00115 0.00015 0.00130 2.11920 A78 2.08233 0.00002 -0.00019 0.00015 -0.00004 2.08229 A79 2.11770 0.00020 0.00119 0.00012 0.00130 2.11900 A80 2.08316 -0.00022 -0.00099 -0.00027 -0.00126 2.08190 A81 2.08161 0.00047 0.00075 0.00075 0.00150 2.08311 A82 2.05508 -0.00017 -0.00046 -0.00024 -0.00070 2.05438 A83 2.14644 -0.00029 -0.00028 -0.00054 -0.00082 2.14561 A84 3.13957 0.00020 0.00072 0.00374 0.00445 3.14402 A85 3.14576 -0.00026 -0.00285 -0.00149 -0.00434 3.14142 D1 0.00931 -0.00046 -0.00504 -0.00455 -0.00959 -0.00028 D2 3.13272 0.00002 0.00866 -0.00557 0.00310 3.13582 D3 0.00155 0.00038 0.00316 0.00438 0.00754 0.00909 D4 -3.11560 0.00021 0.00360 0.00210 0.00569 -3.10991 D5 1.30081 -0.00011 -0.02783 0.00397 -0.02386 1.27695 D6 -0.81148 0.00096 -0.02543 0.00277 -0.02266 -0.83414 D7 -2.91807 -0.00007 -0.02706 0.00306 -0.02401 -2.94208 D8 0.00771 0.00008 0.00107 0.00092 0.00199 0.00970 D9 3.05707 0.00007 -0.00417 0.00339 -0.00081 3.05625 D10 -0.00975 -0.00007 -0.00071 -0.00124 -0.00195 -0.01170 D11 -3.13457 -0.00023 -0.00526 -0.00127 -0.00653 -3.14110 D12 -3.04977 -0.00002 0.00557 -0.00399 0.00157 -3.04820 D13 0.10859 -0.00019 0.00102 -0.00402 -0.00301 0.10559 D14 -1.56004 0.00002 -0.00918 0.00451 -0.00467 -1.56470 D15 2.57981 0.00017 -0.00738 0.00412 -0.00326 2.57655 D16 0.53448 -0.00010 -0.00961 0.00374 -0.00587 0.52861 D17 1.46982 0.00005 -0.01591 0.00769 -0.00822 1.46160 D18 -0.67352 0.00020 -0.01411 0.00730 -0.00681 -0.68033 D19 -2.71886 -0.00008 -0.01634 0.00692 -0.00942 -2.72827 D20 -0.00344 -0.00009 -0.00113 -0.00036 -0.00150 -0.00494 D21 3.12870 0.00002 -0.00040 0.00041 0.00001 3.12871 D22 -0.00213 0.00005 0.00072 -0.00033 0.00040 -0.00173 D23 -3.13409 -0.00005 -0.00002 -0.00112 -0.00114 -3.13523 D24 0.00702 0.00000 0.00001 0.00091 0.00092 0.00794 D25 3.13100 0.00018 0.00479 0.00097 0.00575 3.13675 D26 -0.01754 0.00041 0.00546 0.00337 0.00883 -0.00871 D27 -3.14100 -0.00008 -0.00820 0.00437 -0.00382 3.13837 D28 0.01902 -0.00012 -0.00297 0.00009 -0.00288 0.01614 D29 -3.13203 -0.00018 -0.00335 -0.00154 -0.00489 -3.13691 D30 0.95284 0.00008 -0.00689 -0.00933 -0.01622 0.93662 D31 3.07986 -0.00066 -0.01211 -0.00750 -0.01961 3.06026 D32 -1.09390 0.00029 -0.00814 -0.00738 -0.01552 -1.10942 D33 3.07512 0.00010 -0.00529 -0.00945 -0.01474 3.06038 D34 -1.08105 -0.00064 -0.01051 -0.00762 -0.01812 -1.09917 D35 1.02837 0.00032 -0.00654 -0.00750 -0.01404 1.01433 D36 -1.11132 0.00013 -0.00514 -0.00855 -0.01368 -1.12500 D37 1.01570 -0.00061 -0.01035 -0.00671 -0.01707 0.99864 D38 3.12513 0.00034 -0.00639 -0.00660 -0.01298 3.11214 D39 -1.08749 0.00084 0.04085 0.00349 0.04434 -1.04315 D40 1.03981 0.00084 0.03652 0.00260 0.03910 1.07891 D41 3.10550 0.00020 0.03557 0.00250 0.03806 -3.13962 D42 3.08087 0.00079 0.04159 0.00284 0.04444 3.12531 D43 -1.07502 0.00080 0.03726 0.00195 0.03920 -1.03582 D44 0.99068 0.00015 0.03631 0.00185 0.03816 1.02884 D45 0.98699 0.00074 0.04017 0.00249 0.04268 1.02967 D46 3.11429 0.00074 0.03584 0.00160 0.03744 -3.13146 D47 -1.10320 0.00009 0.03489 0.00151 0.03640 -1.06680 D48 -0.03588 -0.00019 -0.00249 0.00972 0.00723 -0.02865 D49 3.13825 0.00003 0.00112 0.01397 0.01509 -3.12985 D50 2.03679 0.00046 0.00007 0.00841 0.00848 2.04527 D51 -1.07226 0.00068 0.00368 0.01266 0.01634 -1.05592 D52 -2.14732 -0.00006 0.00148 0.00892 0.01041 -2.13692 D53 1.02681 0.00015 0.00509 0.01317 0.01826 1.04507 D54 1.02180 -0.00085 -0.01002 -0.00184 -0.01185 1.00995 D55 3.11776 -0.00088 -0.00935 -0.00180 -0.01115 3.10661 D56 -1.07497 -0.00065 -0.00705 -0.00118 -0.00822 -1.08320 D57 -1.10997 0.00044 -0.00100 -0.00213 -0.00313 -1.11310 D58 0.98599 0.00041 -0.00033 -0.00209 -0.00243 0.98356 D59 3.07645 0.00064 0.00197 -0.00147 0.00050 3.07694 D60 3.10174 0.00005 -0.00488 -0.00157 -0.00644 3.09530 D61 -1.08548 0.00002 -0.00421 -0.00153 -0.00574 -1.09122 D62 1.00497 0.00025 -0.00191 -0.00091 -0.00281 1.00216 D63 2.36114 -0.00028 0.00095 -0.00490 -0.00396 2.35718 D64 -0.80037 0.00025 0.01594 -0.00600 0.00994 -0.79043 D65 -1.77998 -0.00010 -0.00457 -0.00431 -0.00888 -1.78885 D66 1.34170 0.00044 0.01043 -0.00541 0.00502 1.34672 D67 0.29876 0.00021 0.00067 -0.00446 -0.00379 0.29498 D68 -2.86275 0.00074 0.01567 -0.00556 0.01012 -2.85263 D69 -0.01164 -0.00023 -0.00087 -0.00350 -0.00437 -0.01601 D70 3.14019 -0.00016 -0.00045 -0.00173 -0.00218 3.13801 D71 3.10296 -0.00004 -0.00129 -0.00098 -0.00228 3.10069 D72 -0.02839 0.00004 -0.00088 0.00079 -0.00009 -0.02848 D73 2.84927 0.00009 0.00001 0.00164 0.00165 2.85092 D74 -0.28892 0.00007 -0.00053 0.00135 0.00083 -0.28809 D75 -0.30306 0.00001 -0.00041 -0.00023 -0.00064 -0.30370 D76 2.84194 -0.00000 -0.00095 -0.00051 -0.00146 2.84047 D77 3.13576 -0.00004 -0.00205 -0.00004 -0.00209 3.13368 D78 -0.02300 -0.00009 -0.00361 -0.00062 -0.00423 -0.02724 D79 -0.00921 -0.00003 -0.00151 0.00024 -0.00127 -0.01048 D80 3.11521 -0.00008 -0.00307 -0.00034 -0.00341 3.11179 D81 -3.13926 0.00005 0.00201 0.00017 0.00218 -3.13708 D82 -0.00863 0.00011 0.00337 0.00057 0.00394 -0.00469 D83 0.00567 0.00003 0.00148 -0.00010 0.00137 0.00704 D84 3.13630 0.00010 0.00284 0.00029 0.00313 3.13943 D85 0.00702 -0.00001 0.00015 -0.00026 -0.00011 0.00690 D86 3.13914 -0.00002 -0.00021 -0.00046 -0.00067 3.13848 D87 -3.11763 0.00005 0.00171 0.00033 0.00204 -3.11559 D88 0.01450 0.00004 0.00136 0.00013 0.00148 0.01598 D89 3.13668 0.00003 0.00146 -0.00014 0.00131 3.13800 D90 -0.00123 0.00004 0.00128 0.00015 0.00142 0.00019 D91 0.00455 0.00004 0.00179 0.00004 0.00184 0.00638 D92 -3.13337 0.00005 0.00161 0.00033 0.00195 -3.13142 D93 -3.14017 -0.00002 -0.00149 0.00028 -0.00121 -3.14138 D94 0.00663 -0.00006 -0.00217 -0.00017 -0.00234 0.00429 D95 -0.00226 -0.00003 -0.00131 -0.00001 -0.00132 -0.00358 D96 -3.13864 -0.00007 -0.00199 -0.00046 -0.00245 -3.14109 D97 -0.00001 -0.00000 -0.00008 -0.00001 -0.00009 -0.00010 D98 -3.13061 -0.00006 -0.00143 -0.00040 -0.00183 -3.13243 D99 3.13636 0.00003 0.00060 0.00044 0.00103 3.13740 D100 0.00577 -0.00003 -0.00075 0.00005 -0.00070 0.00506 D101 -3.10493 0.00004 0.00138 0.00159 0.00297 -3.10196 D102 0.03453 -0.00000 -0.00161 0.00156 -0.00005 0.03448 D103 0.00578 -0.00016 -0.00205 -0.00244 -0.00449 0.00129 D104 -3.13794 -0.00021 -0.00505 -0.00246 -0.00751 3.13774 D105 -0.02602 0.00002 -0.00273 0.00120 -0.00153 -0.02755 D106 3.10382 -0.00006 -0.00208 -0.00137 -0.00346 3.10037 D107 -3.13609 0.00025 0.00079 0.00536 0.00615 -3.12994 D108 -0.00624 0.00017 0.00144 0.00279 0.00422 -0.00202 D109 3.13672 0.00008 0.00134 0.00103 0.00237 3.13909 D110 -0.00173 0.00005 0.00144 0.00046 0.00190 0.00017 D111 -0.00273 0.00013 0.00436 0.00105 0.00542 0.00269 D112 -3.14117 0.00009 0.00447 0.00048 0.00494 -3.13623 D113 -3.14068 0.00004 0.00002 0.00076 0.00078 -3.13991 D114 0.00238 -0.00005 -0.00085 -0.00066 -0.00151 0.00087 D115 -0.00226 0.00007 -0.00008 0.00134 0.00125 -0.00100 D116 3.14081 -0.00002 -0.00095 -0.00008 -0.00103 3.13978 D117 0.00192 -0.00007 -0.00057 -0.00104 -0.00161 0.00031 D118 -3.14073 -0.00009 -0.00006 -0.00194 -0.00200 3.14045 D119 -3.14115 0.00002 0.00030 0.00039 0.00070 -3.14046 D120 -0.00062 -0.00000 0.00081 -0.00051 0.00030 -0.00032 D121 3.13241 -0.00013 0.00052 -0.00358 -0.00306 3.12935 D122 0.00240 -0.00006 -0.00013 -0.00105 -0.00117 0.00122 D123 -0.00814 -0.00011 0.00002 -0.00270 -0.00268 -0.01082 D124 -3.13816 -0.00004 -0.00062 -0.00017 -0.00079 -3.13895 Item Value Threshold Converged? Maximum Force 0.003236 0.000002 NO RMS Force 0.000609 0.000001 NO Maximum Displacement 0.254492 0.000006 NO RMS Displacement 0.057608 0.000004 NO Predicted change in Energy=-2.375293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.002914 7.953056 6.694460 2 9 0 -2.010110 10.814420 2.836490 3 9 0 2.445702 9.476188 0.039484 4 8 0 1.049818 8.390593 4.495490 5 7 0 1.092079 11.149646 5.098639 6 7 0 2.109131 10.862165 5.937525 7 7 0 2.727721 12.457587 4.456267 8 7 0 -0.527363 7.363495 6.477539 9 7 0 3.824407 4.303920 11.927774 10 6 0 3.062287 11.673465 5.513811 11 6 0 1.478973 12.091921 4.220969 12 6 0 -0.140144 10.400068 5.144095 13 6 0 -0.084999 9.165684 4.200356 14 6 0 -1.389555 8.320950 4.370742 15 6 0 -1.386238 7.103632 3.438903 16 6 0 -1.519372 7.866913 5.796943 17 6 0 -2.209333 7.267160 8.050931 18 6 0 -0.890581 7.026230 7.761546 19 6 0 3.021618 4.767580 11.224747 20 6 0 0.111120 6.450731 8.665402 21 6 0 -0.098206 6.411971 10.052602 22 6 0 0.851066 5.857364 10.896370 23 6 0 2.037932 5.336409 10.358741 24 6 0 2.263134 5.376600 8.975189 25 6 0 1.304108 5.930384 8.140804 26 6 0 0.057719 9.647193 2.765645 27 6 0 1.193024 9.322092 2.023251 28 6 0 1.337478 9.804613 0.730482 29 6 0 0.383915 10.613686 0.128551 30 6 0 -0.754000 10.944479 0.858473 31 6 0 -0.896416 10.460355 2.150009 32 1 0 4.032438 11.704471 5.991127 33 1 0 0.826065 12.479479 3.452125 34 1 0 0.856199 7.941604 5.343510 35 1 0 -2.244249 8.958289 4.130590 36 1 0 -2.750794 7.062497 8.963985 37 1 0 -1.001795 6.834120 10.480794 38 1 0 0.685147 5.832726 11.968400 39 1 0 3.182215 4.972147 8.563592 40 1 0 1.469366 5.956347 7.069113 41 1 0 1.959760 8.696750 2.463702 42 1 0 0.530955 10.974237 -0.883847 43 1 0 -1.531500 11.574183 0.439062 44 1 0 -0.968080 11.057445 4.877247 45 1 0 -0.272674 10.072273 6.176013 46 1 0 -0.510359 6.481376 3.636460 47 1 0 -2.285760 6.502199 3.592215 48 1 0 -1.358291 7.422322 2.393641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904793 0.000000 3 F 8.734761 5.428477 0.000000 4 O 4.631580 4.241506 4.794059 0.000000 5 N 5.434500 3.853994 5.497982 2.824526 0.000000 6 N 5.930334 5.156243 6.068039 3.051274 1.349359 7 N 7.624991 5.269793 5.336314 4.399698 2.190589 8 N 2.554014 5.231124 7.399401 2.733303 4.342683 9 N 9.344308 12.612678 13.037815 8.924017 10.048217 10 C 7.212630 5.799588 5.930975 3.982996 2.080499 11 C 6.582983 3.965160 5.026076 3.736223 1.344572 12 C 4.072707 2.998916 5.796310 2.423775 1.443021 13 C 4.025574 2.878283 4.879930 1.405589 2.475587 14 C 2.852707 2.992726 5.899455 2.443553 3.832736 15 C 3.732802 3.810783 5.645249 2.950765 5.026630 16 C 1.736045 4.206293 7.173557 2.927244 4.252487 17 C 1.714712 6.309765 9.525358 4.952305 5.889741 18 C 2.541580 6.313470 8.761468 4.036552 5.293824 19 C 8.183260 11.499801 12.149600 7.892852 9.054451 20 C 3.979799 7.584037 9.434518 4.693866 5.980291 21 C 4.699935 8.666557 10.776059 6.009526 6.957305 22 C 6.074630 9.885362 11.554684 6.886799 7.853662 23 C 6.758988 10.147881 11.126145 6.684468 7.896647 24 C 6.290557 9.247384 9.832943 5.533894 7.051742 25 C 4.973284 7.935590 8.916689 4.405179 6.044867 26 C 5.260528 2.375574 3.628176 2.357046 2.961440 27 C 6.426534 3.626081 2.351230 2.645782 3.578848 28 C 7.605018 4.081829 1.346662 4.032058 4.577132 29 C 7.852433 3.620025 2.356438 4.945273 5.048814 30 C 6.932890 2.346759 3.614514 4.796248 4.629159 31 C 5.601420 1.355335 4.073408 3.684158 3.622658 32 H 8.003997 6.874322 6.550193 4.702632 3.122511 33 H 6.757390 3.345940 4.825877 4.225833 2.133127 34 H 4.088759 4.770109 5.745795 0.978885 3.226009 35 H 2.856483 2.274804 6.245079 3.362486 4.107341 36 H 2.451001 7.223000 10.605479 6.014643 6.812735 37 H 4.426377 8.677261 11.308701 6.515795 7.209415 38 H 6.775842 10.745858 12.596563 7.906962 8.696485 39 H 7.115848 9.689792 9.668984 5.725586 7.384853 40 H 4.912077 7.322754 7.922008 3.567227 5.567358 41 H 6.563576 4.514794 2.592392 2.247197 3.703035 42 H 8.890810 4.508155 2.600567 5.990134 6.011303 43 H 7.376152 2.560072 4.514352 5.766547 5.364239 44 H 4.132800 2.304252 6.128477 3.365970 2.074071 45 H 3.494864 3.836910 6.738091 2.720513 2.045487 46 H 4.210705 4.654511 5.535831 2.610975 5.147671 47 H 3.499031 4.386610 6.622178 3.938022 5.939517 48 H 4.635031 3.482429 4.922477 3.339806 5.216730 6 7 8 9 10 6 N 0.000000 7 N 2.263217 0.000000 8 N 4.414001 6.374237 0.000000 9 N 9.046316 11.113435 7.616033 0.000000 10 C 1.321457 1.358375 5.691239 9.799486 0.000000 11 C 2.203625 1.322290 5.610303 11.204859 2.086487 12 C 2.429465 3.595991 3.338979 9.944797 3.466093 13 C 3.272614 4.337455 2.937539 9.931425 4.233147 14 C 4.599281 5.837041 2.469552 10.021510 5.689013 15 C 5.708527 6.828216 3.168360 10.346504 6.706563 16 C 4.707157 6.396054 1.304118 8.879076 5.963355 17 C 6.003305 8.014777 2.305183 7.759944 7.324102 18 C 5.199972 7.315505 1.376353 6.855621 6.501866 19 C 8.119810 10.248654 6.470705 1.163485 8.961456 20 C 5.558247 7.787538 2.455106 5.388912 6.776346 21 C 6.450614 8.709438 3.724333 4.831878 7.633653 22 C 7.156878 9.410617 4.867706 3.509664 8.227300 23 C 7.077160 9.275030 5.074795 2.592179 8.042445 24 C 6.272363 8.412900 4.239443 3.507988 7.229820 25 C 5.461223 7.629343 2.859116 4.830987 6.555552 26 C 3.968030 4.229117 4.397244 11.255359 4.548145 27 C 4.304952 4.255138 5.161057 11.410775 4.605118 28 C 5.369093 4.780432 6.516545 12.720919 5.417362 29 C 6.064840 5.255714 7.190536 13.815636 6.107195 30 C 5.831043 5.230297 6.666987 13.696287 6.063633 31 C 4.851807 4.737313 5.334253 12.481688 5.334616 32 H 2.100349 2.150643 6.314464 9.489743 1.081658 33 H 3.230971 2.150599 6.095752 12.151809 3.146569 34 H 3.233011 4.968289 1.880020 8.086751 4.338503 35 H 5.083470 6.088649 3.316510 10.921897 6.119216 36 H 6.871375 8.912948 3.349128 7.721856 8.182703 37 H 6.822338 9.045861 4.065879 5.638075 8.037844 38 H 7.980880 10.222184 5.827777 3.491970 9.023677 39 H 6.537587 8.550351 4.881714 3.489507 7.363641 40 H 5.075120 7.118747 2.513355 5.646531 6.135292 41 H 4.096191 4.324810 4.906551 10.599176 4.402223 42 H 7.002450 5.961789 8.267255 14.814776 6.915677 43 H 6.632817 5.921090 7.429764 14.612767 6.845861 44 H 3.260605 3.974490 4.049745 10.876027 4.126567 45 H 2.520674 4.201145 2.737383 9.118263 3.758230 46 H 5.598922 6.846338 2.974921 9.606113 6.576171 47 H 6.620033 7.832511 3.486959 10.566367 7.683497 48 H 6.034454 6.804691 4.167988 11.290903 6.881075 11 12 13 14 15 11 C 0.000000 12 C 2.517155 0.000000 13 C 3.318025 1.554795 0.000000 14 C 4.740370 2.545944 1.563482 0.000000 15 C 5.805522 3.914961 2.554426 1.533036 0.000000 16 C 5.415206 2.957254 2.508650 1.502349 2.482071 17 C 7.179869 4.748299 4.790002 3.914882 4.687753 18 C 6.619040 4.335549 4.231820 3.663717 4.351656 19 C 10.250787 8.871076 8.850789 8.891697 9.246929 20 C 7.310748 5.297169 5.229347 4.918724 5.475824 21 C 8.292001 6.324565 6.467759 6.131502 6.773363 22 C 9.155596 7.396439 7.527137 7.326217 7.884955 23 C 9.144485 7.587963 7.556182 7.517399 7.920364 24 C 8.265171 6.759309 6.532221 6.573604 6.852081 25 C 7.304808 5.571732 5.284308 5.213827 5.542774 26 C 3.180350 2.502597 1.520070 2.535717 3.001331 27 C 3.547349 3.560763 2.529346 3.630800 3.684864 28 C 4.175560 4.692326 3.804169 4.784293 4.695687 29 C 4.486893 5.047370 4.346974 5.137900 5.139295 30 C 4.196329 4.363457 3.844458 4.429771 4.670166 31 C 3.548712 3.088710 2.557047 3.122802 3.628878 32 H 3.131095 4.453019 5.158060 6.593320 7.552723 33 H 1.080561 2.849610 3.517261 4.800645 5.813277 34 H 4.344315 2.660171 1.921204 2.476609 3.059126 35 H 4.867258 2.744663 2.170309 1.092875 2.157398 36 H 8.104457 5.704948 5.849959 4.953237 5.691242 37 H 8.543072 6.476016 6.761701 6.300298 7.057525 38 H 9.991514 8.253051 8.487888 8.259543 8.868943 39 H 8.511791 7.224497 6.877373 7.049507 7.188631 40 H 6.764413 5.103222 4.576644 4.587591 4.759114 41 H 3.853094 3.807283 2.723400 3.872460 3.832068 42 H 5.311036 6.092301 5.431333 6.191850 6.110923 43 H 4.861463 5.044973 4.694738 5.105074 5.385719 44 H 2.736587 1.090335 2.194715 2.814710 4.228041 45 H 3.312015 1.090811 2.181822 2.752010 4.188631 46 H 5.981413 4.214993 2.775684 2.167069 1.092426 47 H 6.768569 4.712258 3.508181 2.171898 1.092870 48 H 5.761453 4.232712 2.815103 2.171967 1.093123 16 17 18 19 20 16 C 0.000000 17 C 2.432326 0.000000 18 C 2.227508 1.371459 0.000000 19 C 7.725770 6.609377 5.692149 0.000000 20 C 3.590562 2.535475 1.466820 4.225428 0.000000 21 C 4.716694 3.032309 2.500822 3.716349 1.403441 22 C 5.971718 4.410225 3.771830 2.450869 2.424215 23 C 6.314100 5.205098 4.263462 1.428696 2.796733 24 C 5.532654 4.942816 3.760336 2.450860 2.425054 25 C 4.149201 3.760229 2.482212 3.716539 1.403277 26 C 3.852971 6.224012 5.720816 10.205475 6.710242 27 C 4.869845 7.220228 6.522301 10.428559 7.316652 28 C 6.130686 8.521004 7.881594 11.761702 8.701462 29 C 6.580116 8.982665 8.529759 12.816396 9.501707 30 C 5.869046 8.208052 7.938750 12.643932 9.049329 31 C 4.518201 6.836747 6.578950 11.406557 7.716382 32 H 6.751827 7.930462 7.018293 8.748314 7.080274 33 H 5.681111 7.584914 7.159323 11.167251 8.002201 34 H 2.419612 4.145177 3.120264 7.025128 3.716560 35 H 2.119737 4.269685 4.330025 9.778470 5.692112 36 H 3.491939 1.081080 2.215303 6.610479 2.941761 37 H 4.824210 2.747709 2.728293 4.583875 2.163611 38 H 6.861829 5.077615 4.648117 2.673323 3.408993 39 H 6.175673 5.882066 4.631436 2.673834 3.410014 40 H 3.768453 4.026789 2.682063 4.592597 2.153459 41 H 4.889120 7.116333 6.243575 9.660322 6.850048 42 H 7.648024 10.053947 9.609909 13.832717 10.574806 43 H 6.515435 8.772141 8.643693 13.542220 9.829580 44 H 3.365897 5.096983 4.957406 9.786258 6.061073 45 H 2.561555 3.890324 3.489140 8.030059 4.411341 46 H 2.757809 4.794948 4.178250 8.543656 5.067291 47 H 2.703816 4.524506 4.427692 9.456887 5.611141 48 H 3.435997 5.723048 5.402782 10.208805 6.514457 21 22 23 24 25 21 C 0.000000 22 C 1.385875 0.000000 23 C 2.411149 1.403243 0.000000 24 C 2.794412 2.432284 1.402336 0.000000 25 C 2.419377 2.793515 2.410508 1.386580 0.000000 26 C 7.974379 9.005603 8.953167 7.852404 6.652855 27 C 8.637509 9.531710 9.277926 8.064829 6.995746 28 C 10.023629 10.916164 10.637615 9.404219 8.362035 29 C 10.787662 11.780778 11.629368 10.450911 9.326106 30 C 10.271598 11.367249 11.379825 10.294924 9.077957 31 C 8.915017 10.036933 10.111799 9.078017 7.826401 32 H 7.846552 8.268688 7.975357 7.216441 6.738322 33 H 9.013060 9.963424 10.009666 9.111547 8.068636 34 H 5.042442 5.931133 5.773740 4.663454 3.474260 35 H 6.794076 8.060551 8.381227 7.524304 6.151493 36 H 2.940152 4.261437 5.277937 5.289787 4.289701 37 H 1.085371 2.135380 3.390867 3.879558 3.407269 38 H 2.149289 1.085073 2.160408 3.414294 3.878549 39 H 3.879614 3.414633 2.159775 1.085221 2.150407 40 H 3.400894 3.878142 3.395473 2.144597 1.084668 41 H 8.188214 8.966672 8.580771 7.315387 6.349185 42 H 11.866594 12.847504 12.666959 11.468852 10.367379 43 H 11.005586 12.153762 12.249518 11.210475 9.960420 44 H 7.008667 8.159655 8.474263 7.714005 6.488482 45 H 5.334435 6.427287 6.727743 6.026197 4.847875 46 H 6.429741 7.412770 7.279684 6.116765 4.887228 47 H 6.821300 7.975347 8.114139 7.136933 5.822696 48 H 7.827408 8.923382 8.906637 7.785658 6.507237 26 27 28 29 30 26 C 0.000000 27 C 1.394904 0.000000 28 C 2.409244 1.387425 0.000000 29 C 2.827504 2.431617 1.387877 0.000000 30 C 2.445229 2.789221 2.385363 1.391783 0.000000 31 C 1.396643 2.382744 2.726782 2.397718 1.386624 32 H 5.516749 5.429737 6.208595 6.990803 7.059158 33 H 3.013877 3.485030 3.850168 3.837032 3.402920 34 H 3.192489 3.611552 4.998245 5.878679 5.632544 35 H 2.763461 4.048218 5.010566 5.065954 4.107620 36 H 7.279273 8.296580 9.592901 10.025080 9.206318 37 H 8.280064 9.085002 10.457754 11.107395 10.466399 38 H 9.981709 10.551757 11.937011 12.772248 12.313880 39 H 8.076801 8.102774 9.386873 10.526507 10.513391 40 H 5.842511 6.071682 7.416522 8.428548 8.270241 41 H 2.147620 1.083021 2.149104 3.407472 3.872150 42 H 3.912006 3.408686 2.150479 1.084697 2.165104 43 H 3.413488 3.873577 3.383392 2.165129 1.084868 44 H 2.738602 3.978331 4.907225 4.957310 4.026058 45 H 3.452602 4.467267 5.684896 6.107048 5.410051 46 H 3.332180 3.684239 4.785719 5.493736 5.262685 47 H 4.008253 4.745037 5.676558 6.002371 5.436312 48 H 2.663366 3.202424 3.963405 4.283773 3.889408 31 32 33 34 35 31 C 0.000000 32 H 6.371469 0.000000 33 H 2.956232 4.162691 0.000000 34 H 4.428793 4.966595 4.916356 0.000000 35 H 2.827641 7.099290 4.720797 3.481035 0.000000 36 H 7.836735 8.740597 8.515763 5.185660 5.216543 37 H 9.086399 8.319912 9.198551 5.574078 6.810351 38 H 10.968914 9.022724 10.803987 6.954552 8.932064 39 H 9.374950 7.257041 9.382887 4.959532 8.061473 40 H 7.076765 6.385322 7.486501 2.700913 5.606917 41 H 3.371416 5.077904 4.070784 3.175120 4.529969 42 H 3.392012 7.749767 4.599293 6.934163 6.075391 43 H 2.138057 7.861285 3.931440 6.553651 4.580206 44 H 2.792755 5.163773 2.696685 3.640585 2.567598 45 H 4.092477 4.607846 3.797557 2.550915 3.051529 46 H 4.265072 7.311784 6.147946 2.629404 3.063599 47 H 4.435902 8.528660 6.740249 3.874381 2.514746 48 H 3.082584 7.767797 5.609513 3.724963 2.482158 36 37 38 39 40 36 H 0.000000 37 H 2.326340 0.000000 38 H 4.727000 2.462018 0.000000 39 H 6.303211 4.964730 4.309137 0.000000 40 H 4.756454 4.303102 4.963193 2.477088 0.000000 41 H 8.192300 8.747226 10.008324 7.250911 5.381460 42 H 11.092853 12.192004 13.843380 11.502537 9.450366 43 H 9.721950 11.116886 13.069181 11.481026 9.193632 44 H 5.986577 7.016933 8.961880 8.236804 6.063549 45 H 4.792976 5.435843 7.241749 6.606669 4.557761 46 H 5.808595 6.871015 8.442227 6.339519 3.997259 47 H 5.420895 7.015073 8.912628 7.546813 5.146625 48 H 6.725917 8.116348 9.918592 8.042875 5.657276 41 42 43 44 45 41 H 0.000000 42 H 4.293544 0.000000 43 H 4.956580 2.522646 0.000000 44 H 4.468818 5.953506 4.503549 0.000000 45 H 4.545007 7.162471 6.062424 1.772271 0.000000 46 H 3.519194 6.457810 6.099407 4.763347 4.404585 47 H 4.910604 6.925904 6.019660 4.913029 4.844993 48 H 3.555072 5.189150 4.592203 4.419806 4.744170 46 47 48 46 H 0.000000 47 H 1.776074 0.000000 48 H 1.774533 1.772965 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327965 0.0738366 0.0660859 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4294779806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.3750942642 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.003543 0.001077 0.003182 Rot= 1.000000 0.000159 -0.000117 -0.000102 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1912. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3478 3336. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1912. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2938 2762. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26309368 A.U. after 10 cycles NFock= 10 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 0.000014939 -0.000035451 -0.000158515 2 9 -0.000353557 -0.000106116 0.000078538 3 9 -0.000311929 0.000103816 0.000139560 4 8 -0.000705037 -0.000128943 0.000487562 5 7 -0.000337360 -0.000708705 0.000125591 6 7 -0.000033322 0.000125029 -0.000213477 7 7 -0.000311681 -0.000299566 0.000134929 8 7 0.000089041 0.000061532 -0.000269562 9 7 -0.000323523 0.000145423 -0.000142731 10 6 0.000221058 0.000167926 -0.000048930 11 6 0.000127905 0.000396593 0.000182793 12 6 0.000341446 0.000032633 0.000002983 13 6 0.000050080 0.000063734 0.000247546 14 6 0.000542457 0.000135922 0.000065268 15 6 0.000008747 -0.000009164 0.000076142 16 6 -0.000137192 0.000048879 0.000007328 17 6 0.000044929 0.000112449 0.000125346 18 6 0.000126683 -0.000114935 -0.000122318 19 6 0.000547678 -0.000244558 0.000208336 20 6 0.000111757 -0.000043406 0.000041595 21 6 0.000139844 -0.000096963 -0.000225816 22 6 0.000070411 -0.000007085 -0.000333177 23 6 -0.000104500 0.000025259 0.000100857 24 6 -0.000283839 0.000101039 0.000186218 25 6 -0.000185176 0.000063917 0.000087331 26 6 0.000071627 -0.000056486 -0.000175888 27 6 -0.000060492 -0.000102339 -0.000010591 28 6 0.000214016 -0.000034233 -0.000189578 29 6 0.000112629 -0.000040178 -0.000053488 30 6 0.000005028 -0.000063780 0.000090941 31 6 0.000192495 0.000074906 -0.000119409 32 1 0.000005596 0.000010641 -0.000002568 33 1 0.000037163 -0.000029968 -0.000136583 34 1 0.000073446 0.000141815 -0.000209389 35 1 -0.000091383 0.000250719 -0.000189318 36 1 0.000022224 0.000011591 -0.000013228 37 1 -0.000053020 0.000069707 -0.000035351 38 1 0.000096201 -0.000043618 0.000025341 39 1 0.000024825 -0.000004303 0.000087808 40 1 -0.000053714 0.000055445 -0.000022694 41 1 -0.000025804 0.000073425 0.000040801 42 1 0.000037347 -0.000026095 0.000029115 43 1 -0.000048249 0.000001326 0.000024706 44 1 0.000033903 0.000043153 -0.000134404 45 1 0.000003441 -0.000082158 0.000170702 46 1 0.000029676 0.000058771 0.000005951 47 1 -0.000029735 -0.000091289 0.000013900 48 1 0.000052920 -0.000006310 0.000019825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708705 RMS 0.000175225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000838076 RMS 0.000143262 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= -2.41D-04 DEPred=-2.38D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 2.5227D-01 4.4376D-01 Trust test= 1.02D+00 RLast= 1.48D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00245 0.00331 0.00631 0.00752 0.00882 Eigenvalues --- 0.01130 0.01204 0.01309 0.01512 0.01686 Eigenvalues --- 0.01704 0.01713 0.01802 0.01811 0.02015 Eigenvalues --- 0.02049 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 0.02262 0.02277 0.02355 0.02463 Eigenvalues --- 0.02493 0.02519 0.02569 0.04353 0.04561 Eigenvalues --- 0.05016 0.05388 0.05551 0.05608 0.05622 Eigenvalues --- 0.05903 0.06747 0.07502 0.09421 0.12550 Eigenvalues --- 0.15642 0.15914 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16019 0.16122 0.16538 Eigenvalues --- 0.17257 0.19127 0.21027 0.21924 0.21999 Eigenvalues --- 0.22399 0.22831 0.23300 0.23501 0.23706 Eigenvalues --- 0.23808 0.24192 0.24590 0.24850 0.24978 Eigenvalues --- 0.24988 0.24995 0.25000 0.25000 0.25176 Eigenvalues --- 0.26235 0.27346 0.28951 0.29256 0.29972 Eigenvalues --- 0.30646 0.31961 0.33189 0.34306 0.34439 Eigenvalues --- 0.34458 0.34579 0.34667 0.34863 0.35281 Eigenvalues --- 0.35359 0.35361 0.35390 0.35424 0.35436 Eigenvalues --- 0.35637 0.35870 0.35893 0.35933 0.36109 Eigenvalues --- 0.39076 0.39703 0.40992 0.41574 0.42327 Eigenvalues --- 0.42978 0.43114 0.44390 0.45340 0.45577 Eigenvalues --- 0.46555 0.46684 0.46855 0.46887 0.47476 Eigenvalues --- 0.47757 0.47861 0.48045 0.49364 0.52007 Eigenvalues --- 0.52253 0.53476 0.54250 0.56105 0.59429 Eigenvalues --- 0.63148 0.64294 1.25944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-5.43081991D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.41309 0.30216 0.15376 -0.07242 0.20341 Iteration 1 RMS(Cart)= 0.01467593 RMS(Int)= 0.00004794 Iteration 2 RMS(Cart)= 0.00008296 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28065 -0.00016 0.00054 -0.00116 -0.00062 3.28003 R2 3.24034 0.00014 -0.00001 0.00051 0.00051 3.24084 R3 2.56121 0.00030 0.00010 0.00045 0.00055 2.56176 R4 2.54482 -0.00035 -0.00036 -0.00024 -0.00061 2.54422 R5 2.65618 -0.00046 -0.00038 -0.00042 -0.00080 2.65538 R6 1.84982 -0.00026 -0.00027 0.00000 -0.00027 1.84955 R7 2.54992 -0.00003 0.00034 -0.00078 -0.00045 2.54947 R8 2.54087 0.00014 0.00005 0.00048 0.00053 2.54140 R9 2.72691 -0.00042 -0.00003 -0.00104 -0.00108 2.72584 R10 2.49719 0.00006 -0.00003 0.00009 0.00006 2.49725 R11 2.56696 -0.00019 0.00004 -0.00038 -0.00034 2.56662 R12 2.49877 -0.00023 0.00014 -0.00103 -0.00090 2.49787 R13 2.46443 -0.00014 -0.00003 -0.00016 -0.00019 2.46424 R14 2.60093 -0.00014 0.00015 -0.00050 -0.00035 2.60058 R15 2.19867 -0.00037 0.00002 -0.00033 -0.00030 2.19836 R16 2.04404 0.00001 0.00009 -0.00024 -0.00015 2.04389 R17 2.04196 0.00006 -0.00003 0.00019 0.00016 2.04213 R18 2.93814 -0.00024 0.00071 -0.00169 -0.00098 2.93715 R19 2.06043 0.00003 -0.00019 0.00049 0.00031 2.06074 R20 2.06133 0.00019 -0.00019 0.00073 0.00054 2.06188 R21 2.95455 -0.00084 0.00111 -0.00345 -0.00234 2.95221 R22 2.87252 0.00007 0.00004 -0.00018 -0.00014 2.87238 R23 2.89702 -0.00004 -0.00011 0.00010 -0.00001 2.89701 R24 2.83903 -0.00047 0.00095 -0.00229 -0.00134 2.83768 R25 2.06523 0.00026 0.00007 0.00055 0.00062 2.06585 R26 2.06439 -0.00001 -0.00004 -0.00000 -0.00004 2.06434 R27 2.06523 0.00008 -0.00010 0.00039 0.00030 2.06552 R28 2.06570 -0.00002 0.00011 -0.00023 -0.00012 2.06558 R29 2.59168 0.00009 -0.00016 0.00032 0.00016 2.59184 R30 2.04295 -0.00002 0.00003 -0.00014 -0.00011 2.04283 R31 2.77189 -0.00003 0.00003 -0.00006 -0.00004 2.77185 R32 2.69984 0.00023 -0.00015 0.00081 0.00066 2.70050 R33 2.65212 -0.00026 0.00016 -0.00083 -0.00068 2.65144 R34 2.65181 -0.00032 0.00028 -0.00114 -0.00086 2.65095 R35 2.61892 0.00004 -0.00015 0.00032 0.00017 2.61910 R36 2.05105 0.00006 -0.00000 0.00016 0.00016 2.05122 R37 2.65175 -0.00025 0.00024 -0.00095 -0.00071 2.65104 R38 2.05049 0.00001 0.00004 -0.00003 0.00001 2.05050 R39 2.65003 -0.00019 0.00011 -0.00061 -0.00050 2.64953 R40 2.62026 0.00007 -0.00017 0.00043 0.00026 2.62052 R41 2.05077 -0.00001 0.00007 -0.00015 -0.00008 2.05069 R42 2.04972 0.00002 -0.00003 0.00007 0.00004 2.04977 R43 2.63599 -0.00008 0.00011 -0.00043 -0.00032 2.63566 R44 2.63927 0.00002 -0.00018 0.00027 0.00009 2.63936 R45 2.62185 0.00003 0.00014 -0.00018 -0.00004 2.62181 R46 2.04661 -0.00004 0.00000 -0.00008 -0.00007 2.04654 R47 2.62271 -0.00010 0.00022 -0.00047 -0.00025 2.62246 R48 2.63009 0.00008 -0.00008 0.00030 0.00022 2.63030 R49 2.04978 -0.00003 0.00005 -0.00015 -0.00011 2.04968 R50 2.62034 -0.00008 0.00003 -0.00021 -0.00018 2.62016 R51 2.05010 0.00003 -0.00001 0.00008 0.00007 2.05018 A1 1.56443 -0.00016 0.00041 -0.00100 -0.00059 1.56384 A2 1.84953 0.00002 -0.00118 0.00272 0.00154 1.85107 A3 1.91584 -0.00015 -0.00071 0.00109 0.00039 1.91622 A4 2.10991 0.00023 -0.00028 0.00056 0.00028 2.11018 A5 2.25274 -0.00008 0.00086 -0.00130 -0.00043 2.25231 A6 1.78597 0.00012 0.00117 -0.00219 -0.00102 1.78495 A7 1.78391 0.00019 0.00085 -0.00139 -0.00055 1.78337 A8 1.96137 -0.00005 0.00035 -0.00039 -0.00004 1.96133 A9 2.01128 -0.00016 -0.00123 0.00231 0.00108 2.01236 A10 2.12121 0.00009 0.00068 -0.00121 -0.00053 2.12068 A11 2.15066 0.00007 0.00055 -0.00110 -0.00055 2.15012 A12 1.92771 -0.00001 -0.00008 0.00018 0.00011 1.92782 A13 2.14353 0.00006 -0.00034 0.00095 0.00062 2.14415 A14 2.21187 -0.00005 0.00041 -0.00110 -0.00070 2.21117 A15 1.94228 0.00004 -0.00041 0.00099 0.00058 1.94285 A16 1.90448 -0.00004 0.00078 -0.00131 -0.00053 1.90395 A17 1.86465 0.00000 -0.00038 -0.00002 -0.00040 1.86425 A18 1.93590 -0.00001 0.00005 -0.00018 -0.00013 1.93577 A19 1.91766 -0.00005 0.00030 -0.00086 -0.00056 1.91710 A20 1.89700 0.00006 -0.00035 0.00140 0.00105 1.89805 A21 1.91663 -0.00017 0.00047 -0.00137 -0.00090 1.91573 A22 1.93140 -0.00013 0.00145 -0.00286 -0.00140 1.92999 A23 1.87240 0.00023 -0.00051 0.00179 0.00128 1.87368 A24 1.91050 0.00008 0.00059 -0.00081 -0.00021 1.91028 A25 1.90154 0.00023 -0.00033 0.00243 0.00210 1.90364 A26 1.93087 -0.00024 -0.00172 0.00092 -0.00080 1.93007 A27 1.94011 0.00021 -0.00059 0.00071 0.00011 1.94022 A28 1.91648 -0.00043 0.00290 -0.00593 -0.00303 1.91345 A29 1.88969 0.00000 -0.00115 0.00137 0.00022 1.88991 A30 1.91478 -0.00000 0.00064 -0.00189 -0.00125 1.91353 A31 1.90837 -0.00004 -0.00097 0.00258 0.00161 1.90998 A32 1.89365 0.00026 -0.00090 0.00334 0.00244 1.89609 A33 1.92209 -0.00010 -0.00013 -0.00064 -0.00077 1.92132 A34 1.92830 0.00008 0.00002 0.00079 0.00080 1.92911 A35 1.92813 0.00000 -0.00015 0.00017 0.00002 1.92816 A36 1.89767 0.00001 0.00023 -0.00027 -0.00004 1.89763 A37 1.89493 0.00000 -0.00000 -0.00044 -0.00043 1.89450 A38 1.89191 0.00001 0.00004 0.00037 0.00041 1.89233 A39 1.98164 0.00022 -0.00065 0.00133 0.00068 1.98232 A40 2.15272 0.00050 -0.00109 0.00268 0.00159 2.15431 A41 2.14881 -0.00073 0.00171 -0.00398 -0.00226 2.14655 A42 1.92663 0.00003 -0.00029 0.00069 0.00040 1.92703 A43 2.10837 -0.00001 0.00035 -0.00050 -0.00016 2.10822 A44 2.24792 -0.00003 -0.00011 -0.00017 -0.00028 2.24764 A45 1.99057 -0.00004 0.00018 -0.00060 -0.00042 1.99015 A46 2.08378 0.00003 0.00000 0.00021 0.00021 2.08399 A47 2.20877 0.00001 -0.00018 0.00039 0.00021 2.20898 A48 2.11537 0.00003 -0.00011 0.00035 0.00023 2.11560 A49 2.08943 0.00005 -0.00001 0.00024 0.00023 2.08966 A50 2.07839 -0.00008 0.00012 -0.00059 -0.00047 2.07792 A51 2.10677 0.00006 -0.00010 0.00040 0.00030 2.10707 A52 2.09830 -0.00010 0.00011 -0.00075 -0.00064 2.09766 A53 2.07796 0.00004 -0.00001 0.00034 0.00032 2.07828 A54 2.08823 0.00011 -0.00006 0.00058 0.00052 2.08874 A55 2.10118 0.00006 -0.00005 0.00060 0.00055 2.10173 A56 2.09374 -0.00017 0.00012 -0.00119 -0.00107 2.09267 A57 2.09200 0.00014 -0.00007 0.00064 0.00057 2.09257 A58 2.09309 0.00010 -0.00012 0.00068 0.00056 2.09365 A59 2.09808 -0.00024 0.00019 -0.00132 -0.00113 2.09695 A60 2.08756 0.00016 -0.00013 0.00097 0.00084 2.08840 A61 2.09384 -0.00017 0.00014 -0.00121 -0.00107 2.09277 A62 2.10178 0.00001 -0.00001 0.00024 0.00024 2.10201 A63 2.10730 -0.00001 -0.00002 -0.00004 -0.00006 2.10724 A64 2.08290 -0.00007 0.00012 -0.00067 -0.00055 2.08235 A65 2.09294 0.00008 -0.00010 0.00072 0.00062 2.09356 A66 2.10009 0.00010 0.00049 -0.00067 -0.00017 2.09991 A67 2.13688 -0.00014 -0.00044 0.00033 -0.00011 2.13677 A68 2.04555 0.00005 0.00002 0.00032 0.00035 2.04589 A69 2.09393 -0.00003 0.00005 -0.00024 -0.00019 2.09374 A70 2.08786 -0.00003 -0.00015 -0.00005 -0.00019 2.08767 A71 2.10139 0.00006 0.00009 0.00028 0.00037 2.10176 A72 2.07029 0.00005 0.00018 0.00000 0.00019 2.07047 A73 2.07721 -0.00007 0.00008 -0.00037 -0.00029 2.07692 A74 2.13569 0.00002 -0.00027 0.00037 0.00010 2.13579 A75 2.06331 -0.00001 0.00021 -0.00025 -0.00004 2.06327 A76 2.10068 -0.00004 -0.00025 -0.00000 -0.00025 2.10043 A77 2.11920 0.00005 0.00004 0.00025 0.00029 2.11949 A78 2.08229 0.00001 -0.00012 0.00019 0.00007 2.08236 A79 2.11900 0.00004 0.00010 0.00016 0.00027 2.11927 A80 2.08190 -0.00005 0.00001 -0.00035 -0.00034 2.08156 A81 2.08311 0.00001 -0.00026 0.00057 0.00031 2.08342 A82 2.05438 0.00003 0.00018 -0.00016 0.00002 2.05440 A83 2.14561 -0.00004 0.00009 -0.00039 -0.00030 2.14532 A84 3.14402 -0.00022 -0.00355 -0.00453 -0.00807 3.13595 A85 3.14142 0.00005 0.00271 -0.00145 0.00126 3.14268 D1 -0.00028 0.00006 0.00399 -0.00367 0.00032 0.00004 D2 3.13582 0.00008 0.00048 0.00151 0.00199 3.13781 D3 0.00909 -0.00008 -0.00340 0.00225 -0.00115 0.00794 D4 -3.10991 -0.00002 -0.00131 0.00149 0.00017 -3.10974 D5 1.27695 -0.00016 -0.00682 0.00524 -0.00158 1.27537 D6 -0.83414 -0.00007 -0.00881 0.00900 0.00018 -0.83396 D7 -2.94208 0.00016 -0.00726 0.00843 0.00118 -2.94090 D8 0.00970 -0.00002 -0.00034 0.00009 -0.00025 0.00945 D9 3.05625 0.00002 -0.00146 0.00356 0.00209 3.05834 D10 -0.01170 0.00003 0.00017 0.00042 0.00059 -0.01111 D11 -3.14110 -0.00005 0.00014 -0.00194 -0.00180 3.14028 D12 -3.04820 -0.00003 0.00153 -0.00357 -0.00205 -3.05025 D13 0.10559 -0.00011 0.00150 -0.00593 -0.00444 0.10115 D14 -1.56470 0.00003 -0.00265 0.00554 0.00289 -1.56182 D15 2.57655 0.00004 -0.00297 0.00600 0.00303 2.57958 D16 0.52861 -0.00001 -0.00275 0.00504 0.00229 0.53090 D17 1.46160 0.00008 -0.00414 0.00993 0.00578 1.46738 D18 -0.68033 0.00009 -0.00446 0.01039 0.00593 -0.67440 D19 -2.72827 0.00004 -0.00424 0.00943 0.00518 -2.72309 D20 -0.00494 -0.00001 0.00042 -0.00060 -0.00018 -0.00511 D21 3.12871 0.00001 -0.00020 0.00059 0.00039 3.12909 D22 -0.00173 0.00002 -0.00033 0.00085 0.00052 -0.00121 D23 -3.13523 0.00001 0.00030 -0.00036 -0.00006 -3.13528 D24 0.00794 -0.00003 0.00009 -0.00074 -0.00065 0.00729 D25 3.13675 0.00005 0.00011 0.00176 0.00187 3.13862 D26 -0.00871 -0.00003 -0.00341 0.00402 0.00061 -0.00809 D27 3.13837 -0.00005 0.00009 -0.00116 -0.00106 3.13730 D28 0.01614 -0.00004 0.00072 -0.00227 -0.00155 0.01459 D29 -3.13691 -0.00002 0.00130 -0.00246 -0.00116 -3.13807 D30 0.93662 0.00018 -0.00482 0.00057 -0.00425 0.93237 D31 3.06026 -0.00004 -0.00233 -0.00437 -0.00670 3.05356 D32 -1.10942 -0.00014 -0.00427 -0.00223 -0.00650 -1.11592 D33 3.06038 0.00015 -0.00408 -0.00054 -0.00462 3.05576 D34 -1.09917 -0.00007 -0.00159 -0.00548 -0.00707 -1.10624 D35 1.01433 -0.00017 -0.00353 -0.00334 -0.00687 1.00746 D36 -1.12500 0.00019 -0.00429 0.00053 -0.00375 -1.12875 D37 0.99864 -0.00003 -0.00180 -0.00440 -0.00620 0.99244 D38 3.11214 -0.00013 -0.00374 -0.00226 -0.00601 3.10613 D39 -1.04315 -0.00005 -0.00197 0.00142 -0.00055 -1.04370 D40 1.07891 -0.00021 0.00041 -0.00450 -0.00409 1.07482 D41 -3.13962 -0.00014 0.00031 -0.00305 -0.00274 3.14083 D42 3.12531 0.00019 -0.00388 0.00549 0.00161 3.12692 D43 -1.03582 0.00003 -0.00149 -0.00044 -0.00193 -1.03775 D44 1.02884 0.00010 -0.00159 0.00102 -0.00058 1.02826 D45 1.02967 0.00000 -0.00277 0.00242 -0.00036 1.02931 D46 -3.13146 -0.00015 -0.00039 -0.00351 -0.00390 -3.13536 D47 -1.06680 -0.00008 -0.00049 -0.00206 -0.00255 -1.06935 D48 -0.02865 -0.00016 -0.00970 -0.00445 -0.01415 -0.04280 D49 -3.12985 -0.00024 -0.01222 -0.00387 -0.01608 3.13726 D50 2.04527 -0.00010 -0.00961 -0.00375 -0.01336 2.03191 D51 -1.05592 -0.00018 -0.01212 -0.00316 -0.01529 -1.07121 D52 -2.13692 -0.00001 -0.01015 -0.00262 -0.01277 -2.14969 D53 1.04507 -0.00008 -0.01266 -0.00204 -0.01470 1.03037 D54 1.00995 -0.00020 0.00250 -0.00723 -0.00473 1.00521 D55 3.10661 -0.00020 0.00270 -0.00747 -0.00476 3.10184 D56 -1.08320 -0.00014 0.00267 -0.00639 -0.00371 -1.08691 D57 -1.11310 0.00021 -0.00121 0.00105 -0.00016 -1.11326 D58 0.98356 0.00020 -0.00100 0.00081 -0.00019 0.98337 D59 3.07694 0.00027 -0.00103 0.00189 0.00086 3.07780 D60 3.09530 -0.00009 0.00008 -0.00343 -0.00335 3.09195 D61 -1.09122 -0.00009 0.00029 -0.00368 -0.00339 -1.09461 D62 1.00216 -0.00003 0.00026 -0.00260 -0.00233 0.99983 D63 2.35718 -0.00007 -0.00156 -0.00232 -0.00388 2.35330 D64 -0.79043 -0.00004 -0.00541 0.00337 -0.00204 -0.79247 D65 -1.78885 -0.00009 0.00003 -0.00655 -0.00652 -1.79538 D66 1.34672 -0.00006 -0.00382 -0.00087 -0.00469 1.34203 D67 0.29498 0.00002 -0.00131 -0.00253 -0.00384 0.29113 D68 -2.85263 0.00005 -0.00515 0.00315 -0.00201 -2.85464 D69 -0.01601 0.00008 0.00229 -0.00053 0.00175 -0.01425 D70 3.13801 0.00006 0.00165 -0.00033 0.00132 3.13934 D71 3.10069 0.00001 -0.00000 0.00030 0.00030 3.10099 D72 -0.02848 -0.00001 -0.00063 0.00051 -0.00013 -0.02861 D73 2.85092 -0.00001 -0.00120 0.00146 0.00026 2.85118 D74 -0.28809 -0.00001 -0.00128 0.00119 -0.00009 -0.28818 D75 -0.30370 0.00002 -0.00054 0.00125 0.00071 -0.30299 D76 2.84047 0.00001 -0.00062 0.00098 0.00036 2.84083 D77 3.13368 -0.00001 -0.00017 -0.00034 -0.00051 3.13316 D78 -0.02724 -0.00002 -0.00021 -0.00096 -0.00117 -0.02841 D79 -0.01048 -0.00001 -0.00010 -0.00007 -0.00017 -0.01065 D80 3.11179 -0.00002 -0.00014 -0.00069 -0.00082 3.11097 D81 -3.13708 0.00001 0.00013 0.00043 0.00057 -3.13651 D82 -0.00469 0.00002 -0.00006 0.00102 0.00096 -0.00373 D83 0.00704 0.00001 0.00006 0.00017 0.00022 0.00726 D84 3.13943 0.00001 -0.00013 0.00075 0.00062 3.14005 D85 0.00690 0.00000 0.00007 -0.00015 -0.00008 0.00682 D86 3.13848 -0.00000 0.00006 -0.00035 -0.00029 3.13818 D87 -3.11559 0.00001 0.00011 0.00046 0.00058 -3.11501 D88 0.01598 0.00001 0.00010 0.00027 0.00037 0.01635 D89 3.13800 0.00000 0.00011 -0.00001 0.00010 3.13810 D90 0.00019 0.00001 -0.00001 0.00029 0.00028 0.00047 D91 0.00638 0.00001 0.00013 0.00017 0.00030 0.00669 D92 -3.13142 0.00001 0.00000 0.00048 0.00048 -3.13094 D93 -3.14138 -0.00000 -0.00015 0.00011 -0.00004 -3.14143 D94 0.00429 -0.00001 -0.00007 -0.00034 -0.00041 0.00388 D95 -0.00358 -0.00001 -0.00002 -0.00020 -0.00022 -0.00380 D96 -3.14109 -0.00001 0.00006 -0.00064 -0.00059 3.14150 D97 -0.00010 -0.00000 0.00000 -0.00003 -0.00003 -0.00013 D98 -3.13243 -0.00001 0.00019 -0.00061 -0.00042 -3.13285 D99 3.13740 0.00000 -0.00008 0.00041 0.00033 3.13773 D100 0.00506 -0.00000 0.00011 -0.00017 -0.00006 0.00501 D101 -3.10196 -0.00002 -0.00057 -0.00023 -0.00079 -3.10275 D102 0.03448 -0.00006 -0.00143 -0.00084 -0.00228 0.03220 D103 0.00129 0.00004 0.00180 -0.00078 0.00103 0.00232 D104 3.13774 0.00000 0.00094 -0.00139 -0.00045 3.13728 D105 -0.02755 -0.00010 -0.00130 -0.00101 -0.00230 -0.02986 D106 3.10037 0.00005 0.00055 0.00088 0.00143 3.10180 D107 -3.12994 -0.00017 -0.00374 -0.00043 -0.00416 -3.13410 D108 -0.00202 -0.00003 -0.00189 0.00146 -0.00043 -0.00244 D109 3.13909 -0.00001 -0.00064 0.00042 -0.00023 3.13886 D110 0.00017 -0.00002 -0.00051 -0.00027 -0.00078 -0.00061 D111 0.00269 0.00003 0.00024 0.00104 0.00127 0.00396 D112 -3.13623 0.00002 0.00037 0.00034 0.00072 -3.13551 D113 -3.13991 -0.00002 -0.00069 0.00000 -0.00068 -3.14059 D114 0.00087 0.00001 0.00020 -0.00029 -0.00009 0.00079 D115 -0.00100 -0.00001 -0.00082 0.00070 -0.00013 -0.00113 D116 3.13978 0.00002 0.00006 0.00041 0.00047 3.14025 D117 0.00031 0.00003 0.00078 -0.00004 0.00073 0.00105 D118 3.14045 0.00006 0.00137 0.00006 0.00143 -3.14130 D119 -3.14046 0.00000 -0.00012 0.00025 0.00013 -3.14033 D120 -0.00032 0.00003 0.00047 0.00035 0.00083 0.00051 D121 3.12935 0.00013 0.00242 0.00080 0.00322 3.13257 D122 0.00122 -0.00001 0.00060 -0.00106 -0.00047 0.00076 D123 -0.01082 0.00010 0.00184 0.00070 0.00254 -0.00828 D124 -3.13895 -0.00004 0.00002 -0.00116 -0.00115 -3.14009 Item Value Threshold Converged? Maximum Force 0.000838 0.000002 NO RMS Force 0.000143 0.000001 NO Maximum Displacement 0.067526 0.000006 NO RMS Displacement 0.014681 0.000004 NO Predicted change in Energy=-2.526614D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003496 7.967403 6.699227 2 9 0 -2.028351 10.784094 2.815046 3 9 0 2.463983 9.488240 0.056681 4 8 0 1.040820 8.392069 4.503498 5 7 0 1.089141 11.147275 5.107508 6 7 0 2.099242 10.853686 5.952277 7 7 0 2.732825 12.451957 4.479459 8 7 0 -0.530553 7.369595 6.473122 9 7 0 3.826808 4.297073 11.915310 10 6 0 3.057250 11.663551 5.536749 11 6 0 1.484785 12.091412 4.235330 12 6 0 -0.146530 10.403982 5.143519 13 6 0 -0.090578 9.168823 4.201701 14 6 0 -1.395640 8.326744 4.369986 15 6 0 -1.390933 7.106932 3.441429 16 6 0 -1.524064 7.874773 5.796221 17 6 0 -2.205665 7.281885 8.053734 18 6 0 -0.889124 7.035010 7.758938 19 6 0 3.029060 4.762696 11.208121 20 6 0 0.114287 6.456603 8.659001 21 6 0 -0.088911 6.419664 10.046800 22 6 0 0.861643 5.861721 10.887066 23 6 0 2.043895 5.335219 10.345665 24 6 0 2.262723 5.373936 8.961318 25 6 0 1.302629 5.931125 8.130206 26 6 0 0.056522 9.645386 2.765860 27 6 0 1.200320 9.329494 2.032909 28 6 0 1.347742 9.806978 0.738628 29 6 0 0.388683 10.601061 0.125870 30 6 0 -0.758380 10.921621 0.846191 31 6 0 -0.903561 10.443269 2.139465 32 1 0 4.024406 11.689831 6.020211 33 1 0 0.839133 12.482715 3.462145 34 1 0 0.844104 7.945376 5.351849 35 1 0 -2.249344 8.965110 4.127567 36 1 0 -2.743744 7.080561 8.969455 37 1 0 -0.988804 6.846625 10.478211 38 1 0 0.700802 5.838622 11.959907 39 1 0 3.178679 4.965608 8.546700 40 1 0 1.463352 5.956239 7.057783 41 1 0 1.971659 8.716465 2.482446 42 1 0 0.538393 10.957530 -0.887523 43 1 0 -1.541371 11.538449 0.417855 44 1 0 -0.968824 11.065644 4.869254 45 1 0 -0.288336 10.077201 6.174829 46 1 0 -0.513705 6.487172 3.640714 47 1 0 -2.289230 6.503798 3.596345 48 1 0 -1.363099 7.422793 2.395373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896071 0.000000 3 F 8.736686 5.428524 0.000000 4 O 4.621478 4.241752 4.795952 0.000000 5 N 5.421700 3.886649 5.491214 2.821050 0.000000 6 N 5.909863 5.184986 6.062634 3.046108 1.349123 7 N 7.612094 5.312328 5.330746 4.398426 2.190511 8 N 2.554201 5.223381 7.390982 2.719207 4.331187 9 N 9.345154 12.616621 13.016627 8.914353 10.038240 10 C 7.193435 5.834762 5.925798 3.979472 2.079481 11 C 6.574413 4.008542 5.019605 3.735527 1.344851 12 C 4.064406 3.017867 5.790448 2.422236 1.442451 13 C 4.020713 2.878694 4.879446 1.405165 2.475176 14 C 2.853014 2.976026 5.903419 2.440989 3.830597 15 C 3.735508 3.784201 5.655751 2.948387 5.025033 16 C 1.735719 4.195933 7.172873 2.918451 4.244106 17 C 1.714981 6.304027 9.519793 4.937241 5.871732 18 C 2.542225 6.308370 8.751367 4.020471 5.277721 19 C 8.184864 11.501232 12.124549 7.878922 9.041217 20 C 3.980427 7.580889 9.418694 4.676826 5.963711 21 C 4.700696 8.666483 10.758062 5.991233 6.937919 22 C 6.075458 9.886320 11.533272 6.869113 7.835313 23 C 6.760255 10.148085 11.103479 6.669438 7.882248 24 C 6.290960 9.244445 9.811246 5.520356 7.039928 25 C 4.973614 7.930804 8.898518 4.390649 6.032454 26 C 5.258394 2.376083 3.627700 2.357760 2.967371 27 C 6.426654 3.626557 2.351068 2.647265 3.573492 28 C 7.605659 4.082190 1.346342 4.033660 4.577159 29 C 7.851882 3.620390 2.355849 4.946570 5.060208 30 C 6.930078 2.346941 3.614074 4.797046 4.650062 31 C 5.597416 1.355627 4.073134 3.684656 3.643592 32 H 7.981787 6.908640 6.545656 4.698664 3.121406 33 H 6.755186 3.395072 4.817074 4.225930 2.133805 34 H 4.076755 4.769138 5.748325 0.978740 3.220543 35 H 2.859650 2.253941 6.249898 3.360786 4.107020 36 H 2.451101 7.218358 10.599758 5.998979 6.792923 37 H 4.426719 8.678042 11.291950 6.496535 7.187343 38 H 6.777041 10.748695 12.574391 7.888837 8.676865 39 H 7.116405 9.686062 9.646005 5.714767 7.376125 40 H 4.911830 7.314437 7.905170 3.554740 5.557919 41 H 6.564640 4.515063 2.592750 2.248632 3.684918 42 H 8.890704 4.508578 2.599660 5.991421 6.023264 43 H 7.371961 2.559830 4.514052 5.767139 5.391238 44 H 4.133738 2.328441 6.118269 3.364588 2.073318 45 H 3.478266 3.849089 6.734528 2.720234 2.044914 46 H 4.212439 4.630272 5.542412 2.605682 5.141708 47 H 3.504310 4.358832 6.635446 3.934174 5.937919 48 H 4.637959 3.452105 4.937823 3.341034 5.219283 6 7 8 9 10 6 N 0.000000 7 N 2.263867 0.000000 8 N 4.396133 6.360404 0.000000 9 N 9.029475 11.090123 7.618688 0.000000 10 C 1.321486 1.358197 5.673375 9.774623 0.000000 11 C 2.203958 1.321815 5.600434 11.190125 2.085522 12 C 2.428953 3.595256 3.335090 9.946804 3.464874 13 C 3.270870 4.339093 2.930896 9.928727 4.232593 14 C 4.593830 5.837259 2.467324 10.022181 5.685406 15 C 5.702967 6.830240 3.162341 10.340541 6.703691 16 C 4.693252 6.387924 1.304018 8.881161 5.950681 17 C 5.975458 7.993358 2.304784 7.759613 7.296060 18 C 5.174614 7.294986 1.376170 6.856511 6.475753 19 C 8.098679 10.221907 6.472016 1.163324 8.932360 20 C 5.531793 7.763349 2.455085 5.389798 6.746984 21 C 6.419788 8.680210 3.724056 4.830071 7.598503 22 C 7.127657 9.380296 4.867731 3.506795 8.191936 23 C 7.053963 9.248511 5.075732 2.592357 8.012512 24 C 6.253695 8.390854 4.239831 3.511704 7.205428 25 C 5.441468 7.608855 2.859315 4.834110 6.531878 26 C 3.973154 4.239795 4.389496 11.248642 4.555786 27 C 4.300310 4.252523 5.152923 11.396734 4.601402 28 C 5.370521 4.786250 6.507938 12.705237 5.421370 29 C 6.077570 5.279636 7.181572 13.804053 6.125990 30 C 5.851730 5.266031 6.658164 13.690653 6.091866 31 C 4.870606 4.767987 5.326085 12.478752 5.358978 32 H 2.100003 2.150102 6.294221 9.457489 1.081581 33 H 3.231466 2.149870 6.089829 12.140302 3.145641 34 H 3.223996 4.963628 1.865062 8.079954 4.330938 35 H 5.080009 6.091301 3.316857 10.925161 6.117788 36 H 6.840639 8.888463 3.348647 7.719975 8.151000 37 H 6.787977 9.014172 4.065001 5.635210 7.999461 38 H 7.949725 10.189330 5.827944 3.485725 8.985523 39 H 6.524238 8.531510 4.882344 3.494931 7.344181 40 H 5.060779 7.103075 2.512979 5.651046 6.117799 41 H 4.077220 4.303642 4.899043 10.580715 4.380935 42 H 7.016402 5.987765 8.258027 14.801618 6.936452 43 H 6.659789 5.966563 7.420738 14.609803 6.882299 44 H 3.260505 3.971902 4.052808 10.883867 4.124598 45 H 2.520512 4.200138 2.734736 9.126742 3.757206 46 H 5.589030 6.842669 2.966730 9.597162 6.568224 47 H 6.612913 7.834636 3.481148 10.558444 7.679392 48 H 6.034102 6.812671 4.162211 11.284257 6.884167 11 12 13 14 15 11 C 0.000000 12 C 2.516628 0.000000 13 C 3.320305 1.554275 0.000000 14 C 4.742120 2.544317 1.562243 0.000000 15 C 5.809051 3.913590 2.553494 1.533030 0.000000 16 C 5.410138 2.953052 2.504384 1.501637 2.480392 17 C 7.164578 4.738869 4.782498 3.913805 4.686977 18 C 6.604427 4.329184 4.224307 3.661984 4.347168 19 C 10.233019 8.870619 8.845112 8.890472 9.238684 20 C 7.293710 5.292301 5.221650 4.916600 5.469156 21 C 8.271543 6.318249 6.459339 6.129494 6.767460 22 C 9.134711 7.391676 7.519159 7.324206 7.877954 23 C 9.126606 7.586346 7.549886 7.515873 7.912362 24 C 8.250129 6.758805 6.526342 6.571378 6.842634 25 C 7.290568 5.570172 5.277960 5.211420 5.533753 26 C 3.190975 2.503990 1.519997 2.533932 2.999211 27 C 3.543977 3.555900 2.529010 3.634067 3.693007 28 C 4.179037 4.689599 3.803799 4.785813 4.700609 29 C 4.506690 5.049961 4.346654 5.135061 5.135066 30 C 4.229240 4.371424 3.844179 4.422287 4.656956 31 C 3.579556 3.098222 2.556946 3.114008 3.614386 32 H 3.129975 4.451821 5.157088 6.588664 7.548442 33 H 1.080648 2.849505 3.520396 4.805256 5.820023 34 H 4.341279 2.658853 1.921794 2.475065 3.057463 35 H 4.871252 2.743053 2.169624 1.093202 2.158814 36 H 8.087090 5.694597 5.842226 4.952320 5.691209 37 H 8.520563 6.467082 6.752332 6.298148 7.053068 38 H 9.969008 8.247644 8.479757 8.257888 8.862755 39 H 8.499075 7.225966 6.872705 7.047451 7.178469 40 H 6.753299 5.102798 4.570842 4.584471 4.748584 41 H 3.834047 3.796808 2.722735 3.879870 3.849320 42 H 5.331507 6.094998 5.430956 6.188936 6.106491 43 H 4.902703 5.056135 4.694403 5.094667 5.366841 44 H 2.733908 1.090497 2.194282 2.816561 4.229452 45 H 3.310990 1.091097 2.181168 2.747304 4.184458 46 H 5.979552 4.211252 2.772182 2.166488 1.092404 47 H 6.772955 4.711300 3.507547 2.172592 1.093027 48 H 5.769912 4.233183 2.816159 2.171931 1.093059 16 17 18 19 20 16 C 0.000000 17 C 2.431556 0.000000 18 C 2.227243 1.371543 0.000000 19 C 7.726877 6.610508 5.693193 0.000000 20 C 3.590392 2.535669 1.466800 4.226492 0.000000 21 C 4.716400 3.032553 2.500660 3.716982 1.403082 22 C 5.971657 4.410557 3.771867 2.451251 2.424190 23 C 6.314832 5.205882 4.264158 1.429043 2.797449 24 C 5.532791 4.942718 3.760189 2.451329 2.424734 25 C 4.149150 3.760123 2.481972 3.717439 1.402821 26 C 3.849209 6.218138 5.713067 10.195510 6.700805 27 C 4.868367 7.214137 6.512898 10.410785 7.303291 28 C 6.128616 8.515491 7.872238 11.742312 8.687850 29 C 6.576027 8.977672 8.521340 12.801343 9.490319 30 C 5.862794 8.203109 7.931514 12.635136 9.040904 31 C 4.511547 6.831427 6.572284 11.400655 7.709337 32 H 6.737237 7.898037 6.988083 8.711505 7.045489 33 H 5.680294 7.576419 7.150300 11.153233 7.990416 34 H 2.410533 4.128134 3.102728 7.014229 3.699504 35 H 2.121149 4.271995 4.331552 9.780393 5.693265 36 H 3.491104 1.081021 2.215184 6.611307 2.941776 37 H 4.823342 2.747415 2.727612 4.584622 2.162973 38 H 6.861995 5.078262 4.648371 2.672749 3.409088 39 H 6.176097 5.882118 4.631417 2.673335 3.409718 40 H 3.767886 4.026282 2.681327 4.593614 2.152729 41 H 4.889747 7.109663 6.233197 9.637831 6.834226 42 H 7.643922 10.049194 9.601315 13.816077 10.562875 43 H 6.507660 8.767341 8.637007 13.536229 9.822569 44 H 3.368860 5.097796 4.960105 9.792419 6.064535 45 H 2.553636 3.875594 3.482137 8.036362 4.409303 46 H 2.755444 4.792602 4.171431 8.531743 5.057520 47 H 2.702684 4.525562 4.423761 9.447475 5.604427 48 H 3.434525 5.722484 5.398413 10.199593 6.507629 21 22 23 24 25 21 C 0.000000 22 C 1.385966 0.000000 23 C 2.411266 1.402868 0.000000 24 C 2.793207 2.430939 1.402071 0.000000 25 C 2.418344 2.792770 2.410983 1.386718 0.000000 26 C 7.964830 8.995462 8.943189 7.841958 6.642645 27 C 8.622741 9.515053 9.261088 8.048477 6.981146 28 C 10.008993 10.899181 10.619624 9.386249 8.346239 29 C 10.776689 11.768108 11.615207 10.435516 9.311981 30 C 10.264844 11.359852 11.371044 10.283927 9.066956 31 C 8.909489 10.031303 10.105513 9.069794 7.817653 32 H 7.804323 8.225339 7.938077 7.186387 6.709907 33 H 8.998863 9.948242 9.996049 9.099574 8.057851 34 H 5.024030 5.914436 5.761130 4.653283 3.462184 35 H 6.795888 8.062264 8.382885 7.524655 6.151642 36 H 2.940338 4.261645 5.278414 5.289361 4.289367 37 H 1.085457 2.135732 3.391043 3.878428 3.406161 38 H 2.149706 1.085077 2.159419 3.412781 3.877804 39 H 3.878367 3.413061 2.158848 1.085180 2.150641 40 H 3.399781 3.877422 3.396007 2.145114 1.084691 41 H 8.169498 8.945353 8.559688 7.296095 6.332686 42 H 11.855174 12.834045 12.651538 11.452052 10.352209 43 H 11.001281 12.149243 12.243186 11.201031 9.950416 44 H 7.011873 8.163669 8.479701 7.719030 6.492811 45 H 5.330057 6.426345 6.732130 6.032671 4.852280 46 H 6.420509 7.402188 7.268059 6.103824 4.874812 47 H 6.815926 7.968367 8.105237 7.125994 5.812512 48 H 7.821391 8.916013 8.897905 7.775348 6.497653 26 27 28 29 30 26 C 0.000000 27 C 1.394733 0.000000 28 C 2.408948 1.387404 0.000000 29 C 2.827224 2.431551 1.387744 0.000000 30 C 2.444989 2.789208 2.385320 1.391897 0.000000 31 C 1.396692 2.382891 2.726826 2.397783 1.386527 32 H 5.524008 5.426346 6.213275 7.010504 7.087713 33 H 3.024522 3.480801 3.851727 3.856717 3.439808 34 H 3.193377 3.613590 5.000103 5.879705 5.632668 35 H 2.762977 4.052228 5.013251 5.064494 4.101017 36 H 7.273542 8.290296 9.587499 10.020730 9.202328 37 H 8.270800 9.070833 10.444263 11.097938 10.461095 38 H 9.971814 10.534752 11.919879 12.760200 12.307754 39 H 8.066369 8.086215 9.367881 10.509652 10.501065 40 H 5.831773 6.057837 7.400897 8.413127 8.256815 41 H 2.147316 1.082982 2.149277 3.407486 3.872100 42 H 3.911665 3.408456 2.150159 1.084642 2.165334 43 H 3.413221 3.873597 3.383469 2.165424 1.084907 44 H 2.737286 3.970423 4.900285 4.955639 4.031137 45 H 3.453471 4.464377 5.683490 6.109230 5.415567 46 H 3.326386 3.688050 4.786252 5.485665 5.247244 47 H 4.007721 4.754561 5.683759 6.000248 5.424390 48 H 2.663175 3.215277 3.972128 4.280276 3.873944 31 32 33 34 35 31 C 0.000000 32 H 6.395230 0.000000 33 H 2.990954 4.161530 0.000000 34 H 4.428681 4.958021 4.915125 0.000000 35 H 2.819332 7.096912 4.728110 3.479676 0.000000 36 H 7.832167 8.703520 8.505924 5.167942 5.219180 37 H 9.081729 8.274217 9.183248 5.553952 6.812314 38 H 10.964390 8.975689 10.787728 6.937246 8.934420 39 H 9.366009 7.232812 9.371931 4.953417 8.061526 40 H 7.065803 6.364717 7.477510 2.692647 5.605675 41 H 3.371406 5.056724 4.053032 3.177961 4.537082 42 H 3.392102 7.772087 4.619117 6.935149 6.073907 43 H 2.137794 7.898556 3.978208 6.553240 4.570040 44 H 2.800599 5.162040 2.693836 3.640835 2.569451 45 H 4.098374 4.606975 3.796885 2.550371 3.045256 46 H 4.249287 7.302337 6.148870 2.626402 3.064253 47 H 4.422896 8.522445 6.749231 3.870106 2.518301 48 H 3.065932 7.769959 5.620555 3.726337 2.482875 36 37 38 39 40 36 H 0.000000 37 H 2.326131 0.000000 38 H 4.727590 2.462978 0.000000 39 H 6.302923 4.963555 4.307205 0.000000 40 H 4.755865 4.301766 4.962474 2.478017 0.000000 41 H 8.184894 8.728855 9.985957 7.231944 5.367582 42 H 11.088883 12.182437 13.830621 11.483850 9.433787 43 H 9.718453 11.114374 13.066535 11.469928 9.180309 44 H 5.986893 7.018612 8.965868 8.242320 6.067221 45 H 4.776905 5.426452 7.239550 6.616219 4.564028 46 H 5.806950 6.863402 8.432355 6.325943 3.983341 47 H 5.423057 7.012041 8.906847 7.534592 5.134515 48 H 6.726207 8.111987 9.912094 8.031459 5.646032 41 42 43 44 45 41 H 0.000000 42 H 4.293403 0.000000 43 H 4.956562 2.523271 0.000000 44 H 4.456673 5.951795 4.512904 0.000000 45 H 4.537937 7.164863 6.070263 1.773304 0.000000 46 H 3.533889 6.449492 6.079336 4.762232 4.400096 47 H 4.928675 6.923602 6.000817 4.916728 4.839563 48 H 3.577957 5.185310 4.569571 4.421075 4.741865 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774185 1.773304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2324183 0.0740382 0.0662220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.6170973392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.5626938695 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.005894 0.002668 -0.004203 Rot= 1.000000 -0.000140 0.000109 -0.000114 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2257 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2791 2672. Error on total polarization charges = 0.01022 SCF Done: E(RAPFD) = -1794.26309312 A.U. after 9 cycles NFock= 9 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 0.000224414 -0.000099833 -0.000002574 2 9 0.000113120 0.000224761 0.000109717 3 9 -0.000047654 0.000024087 0.000024785 4 8 0.000192663 0.000241200 -0.000568076 5 7 -0.000499689 -0.000350336 -0.000267269 6 7 0.000055114 0.000463072 -0.000424312 7 7 -0.000086895 -0.000288686 0.000317117 8 7 -0.000126318 -0.000293103 0.000264665 9 7 0.000118715 -0.000014518 -0.000187420 10 6 0.000833718 0.000042971 0.000313280 11 6 -0.000380807 0.000036679 -0.000059188 12 6 -0.000011548 0.000222760 -0.000050392 13 6 0.000310963 -0.000258933 0.000130713 14 6 -0.000022551 -0.000020238 0.000104351 15 6 -0.000051971 -0.000017877 -0.000025779 16 6 -0.000411326 0.000070490 -0.000047527 17 6 0.000035615 -0.000032941 0.000156522 18 6 -0.000101307 0.000054768 0.000060574 19 6 -0.000302676 0.000060530 0.000358859 20 6 -0.000042283 0.000018987 -0.000001994 21 6 0.000017076 -0.000027709 0.000123975 22 6 -0.000135958 0.000065499 0.000047383 23 6 0.000233668 -0.000063797 -0.000235728 24 6 -0.000073903 0.000056501 -0.000092509 25 6 0.000124722 -0.000049648 -0.000045845 26 6 0.000043362 0.000093521 0.000040213 27 6 0.000065151 0.000075056 0.000065768 28 6 0.000101714 -0.000037429 -0.000132467 29 6 -0.000039597 0.000014159 0.000017356 30 6 0.000001842 -0.000001075 0.000010119 31 6 0.000082685 0.000034181 -0.000065114 32 1 0.000071567 0.000016908 0.000044039 33 1 -0.000078355 -0.000098586 -0.000011556 34 1 -0.000120280 -0.000033873 0.000075630 35 1 0.000050788 -0.000208843 0.000062053 36 1 -0.000010706 -0.000003408 0.000021968 37 1 0.000007851 -0.000005485 0.000020711 38 1 -0.000027251 0.000007688 0.000020430 39 1 0.000023834 -0.000006445 -0.000033027 40 1 0.000029927 -0.000024064 -0.000000855 41 1 -0.000017070 0.000001113 0.000031917 42 1 0.000013569 -0.000001832 -0.000006563 43 1 -0.000008713 -0.000002674 0.000001922 44 1 -0.000102761 0.000005894 -0.000127541 45 1 -0.000100238 0.000064685 -0.000006006 46 1 0.000020780 0.000036000 0.000013724 47 1 0.000030790 0.000027375 -0.000003872 48 1 -0.000003793 -0.000017549 -0.000042176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833718 RMS 0.000163792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000644961 RMS 0.000151884 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= 5.62D-07 DEPred=-2.53D-05 R=-2.23D-02 Trust test=-2.23D-02 RLast= 4.67D-02 DXMaxT set to 1.26D-01 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00250 0.00328 0.00631 0.00804 0.00852 Eigenvalues --- 0.01117 0.01204 0.01309 0.01515 0.01668 Eigenvalues --- 0.01699 0.01766 0.01801 0.01913 0.02014 Eigenvalues --- 0.02047 0.02067 0.02127 0.02134 0.02149 Eigenvalues --- 0.02168 0.02171 0.02182 0.02195 0.02201 Eigenvalues --- 0.02204 0.02217 0.02225 0.02231 0.02241 Eigenvalues --- 0.02244 0.02273 0.02295 0.02372 0.02462 Eigenvalues --- 0.02500 0.02540 0.03178 0.04468 0.04541 Eigenvalues --- 0.05032 0.05386 0.05519 0.05606 0.05626 Eigenvalues --- 0.05933 0.06830 0.08241 0.09420 0.12586 Eigenvalues --- 0.15391 0.15891 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16042 0.16274 0.16925 Eigenvalues --- 0.18541 0.19234 0.21103 0.21791 0.21973 Eigenvalues --- 0.22426 0.22765 0.23170 0.23516 0.23581 Eigenvalues --- 0.23756 0.24006 0.24558 0.24918 0.24985 Eigenvalues --- 0.24996 0.24998 0.25000 0.25111 0.25686 Eigenvalues --- 0.26776 0.27399 0.29163 0.29959 0.30315 Eigenvalues --- 0.30613 0.33039 0.33202 0.34353 0.34446 Eigenvalues --- 0.34479 0.34578 0.34669 0.34818 0.35278 Eigenvalues --- 0.35359 0.35377 0.35390 0.35425 0.35435 Eigenvalues --- 0.35640 0.35861 0.35894 0.36003 0.36202 Eigenvalues --- 0.38659 0.40908 0.41505 0.41870 0.42322 Eigenvalues --- 0.43003 0.43453 0.44200 0.45338 0.45587 Eigenvalues --- 0.46553 0.46667 0.46856 0.46908 0.47434 Eigenvalues --- 0.47767 0.47846 0.48090 0.49680 0.52343 Eigenvalues --- 0.52546 0.53749 0.54243 0.55989 0.59245 Eigenvalues --- 0.63316 0.64164 1.25739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.19668342D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66853 0.61512 -0.13008 -0.05648 -0.03516 RFO-DIIS coefs: -0.06194 Iteration 1 RMS(Cart)= 0.01122868 RMS(Int)= 0.00002381 Iteration 2 RMS(Cart)= 0.00004278 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28003 -0.00004 -0.00013 -0.00018 -0.00031 3.27972 R2 3.24084 0.00002 -0.00014 0.00023 0.00009 3.24094 R3 2.56176 0.00002 -0.00022 0.00031 0.00010 2.56186 R4 2.54422 -0.00006 0.00037 -0.00042 -0.00006 2.54416 R5 2.65538 -0.00016 0.00046 -0.00075 -0.00029 2.65509 R6 1.84955 0.00011 0.00032 -0.00022 0.00010 1.84965 R7 2.54947 0.00028 -0.00011 0.00032 0.00021 2.54968 R8 2.54140 -0.00024 -0.00013 -0.00010 -0.00022 2.54118 R9 2.72584 -0.00015 0.00037 -0.00067 -0.00031 2.72553 R10 2.49725 0.00008 -0.00001 0.00012 0.00011 2.49736 R11 2.56662 -0.00005 0.00008 -0.00020 -0.00012 2.56650 R12 2.49787 0.00041 0.00012 0.00017 0.00029 2.49816 R13 2.46424 0.00022 0.00012 0.00003 0.00015 2.46439 R14 2.60058 0.00010 0.00005 -0.00001 0.00003 2.60062 R15 2.19836 -0.00003 0.00008 -0.00014 -0.00007 2.19830 R16 2.04389 0.00009 -0.00003 0.00015 0.00012 2.04401 R17 2.04213 0.00002 -0.00004 0.00010 0.00006 2.04219 R18 2.93715 -0.00008 0.00003 -0.00038 -0.00035 2.93680 R19 2.06074 0.00011 0.00001 0.00012 0.00013 2.06087 R20 2.06188 -0.00001 -0.00010 0.00020 0.00010 2.06197 R21 2.95221 0.00064 0.00054 -0.00027 0.00027 2.95248 R22 2.87238 0.00007 -0.00012 0.00023 0.00011 2.87249 R23 2.89701 0.00001 0.00007 -0.00009 -0.00002 2.89698 R24 2.83768 0.00053 0.00017 0.00024 0.00041 2.83809 R25 2.06585 -0.00017 -0.00021 0.00018 -0.00003 2.06583 R26 2.06434 -0.00000 0.00002 -0.00003 -0.00001 2.06434 R27 2.06552 -0.00004 -0.00003 0.00003 0.00000 2.06553 R28 2.06558 0.00003 -0.00002 0.00004 0.00003 2.06561 R29 2.59184 -0.00013 -0.00001 -0.00006 -0.00007 2.59177 R30 2.04283 0.00003 0.00001 0.00001 0.00002 2.04285 R31 2.77185 -0.00004 0.00002 -0.00009 -0.00007 2.77178 R32 2.70050 -0.00004 -0.00011 0.00019 0.00008 2.70058 R33 2.65144 0.00009 0.00011 -0.00015 -0.00004 2.65140 R34 2.65095 0.00011 0.00011 -0.00015 -0.00005 2.65090 R35 2.61910 -0.00012 0.00003 -0.00011 -0.00008 2.61902 R36 2.05122 -0.00000 -0.00005 0.00008 0.00003 2.05125 R37 2.65104 0.00012 0.00007 -0.00008 -0.00001 2.65102 R38 2.05050 0.00002 -0.00003 0.00006 0.00003 2.05053 R39 2.64953 0.00007 0.00008 -0.00010 -0.00002 2.64951 R40 2.62052 -0.00011 0.00002 -0.00007 -0.00005 2.62046 R41 2.05069 0.00004 -0.00002 0.00005 0.00003 2.05072 R42 2.04977 0.00000 -0.00001 0.00002 0.00001 2.04978 R43 2.63566 0.00004 0.00001 -0.00002 -0.00001 2.63565 R44 2.63936 -0.00001 0.00004 -0.00003 0.00001 2.63937 R45 2.62181 0.00009 -0.00007 0.00015 0.00008 2.62189 R46 2.04654 -0.00000 0.00003 -0.00006 -0.00003 2.04651 R47 2.62246 0.00002 -0.00003 -0.00003 -0.00006 2.62240 R48 2.63030 0.00000 -0.00001 0.00007 0.00006 2.63036 R49 2.04968 0.00001 0.00000 -0.00002 -0.00002 2.04966 R50 2.62016 -0.00001 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Maximum Force 0.000645 0.000002 NO RMS Force 0.000152 0.000001 NO Maximum Displacement 0.052498 0.000006 NO RMS Displacement 0.011233 0.000004 NO Predicted change in Energy=-1.580771D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.000252 7.969285 6.699717 2 9 0 -2.017118 10.798821 2.825700 3 9 0 2.458318 9.480326 0.050642 4 8 0 1.046850 8.392473 4.502649 5 7 0 1.086511 11.153156 5.099879 6 7 0 2.105061 10.867339 5.937315 7 7 0 2.716328 12.469787 4.461114 8 7 0 -0.529358 7.364115 6.475375 9 7 0 3.822054 4.282154 11.915036 10 6 0 3.054833 11.683856 5.515748 11 6 0 1.468995 12.100605 4.225607 12 6 0 -0.144041 10.402185 5.144397 13 6 0 -0.086079 9.167373 4.202550 14 6 0 -1.389867 8.323077 4.370918 15 6 0 -1.381990 7.102017 3.444045 16 6 0 -1.520740 7.872496 5.797597 17 6 0 -2.204578 7.285308 8.056331 18 6 0 -0.889095 7.032834 7.761739 19 6 0 3.020552 4.751740 11.214805 20 6 0 0.112243 6.452335 8.662706 21 6 0 -0.090952 6.418740 10.050568 22 6 0 0.857487 5.858692 10.891757 23 6 0 2.037644 5.326605 10.351262 24 6 0 2.256433 5.362009 8.966833 25 6 0 1.298473 5.921344 8.134747 26 6 0 0.059683 9.645890 2.767159 27 6 0 1.199760 9.325307 2.030469 28 6 0 1.345991 9.804156 0.736511 29 6 0 0.389703 10.604787 0.128025 30 6 0 -0.753113 10.931058 0.852579 31 6 0 -0.897204 10.451206 2.145391 32 1 0 4.025202 11.717162 5.992431 33 1 0 0.815200 12.486970 3.456752 34 1 0 0.850499 7.943821 5.350112 35 1 0 -2.244152 8.959739 4.126134 36 1 0 -2.743403 7.087721 8.972438 37 1 0 -0.989114 6.850072 10.481275 38 1 0 0.696691 5.838168 11.964674 39 1 0 3.170785 4.949359 8.552913 40 1 0 1.459211 5.943779 7.062260 41 1 0 1.968861 8.707148 2.476762 42 1 0 0.538474 10.962197 -0.885165 43 1 0 -1.533591 11.553635 0.427962 44 1 0 -0.971694 11.058765 4.873787 45 1 0 -0.278394 10.075373 6.176748 46 1 0 -0.503544 6.484554 3.645072 47 1 0 -2.279087 6.497134 3.599113 48 1 0 -1.353832 7.416341 2.397520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.897022 0.000000 3 F 8.734382 5.428527 0.000000 4 O 4.624417 4.241529 4.795418 0.000000 5 N 5.422006 3.863930 5.493179 2.824824 0.000000 6 N 5.919813 5.165191 6.058178 3.050088 1.349234 7 N 7.612171 5.279414 5.334389 4.406061 2.190397 8 N 2.553797 5.227883 7.394711 2.726463 4.342794 9 N 9.345500 12.616613 13.024770 8.918519 10.056850 10 C 7.201657 5.808987 5.922733 3.986423 2.080595 11 C 6.569870 3.975848 5.027421 3.742353 1.344732 12 C 4.061522 3.007007 5.793827 2.422602 1.442289 13 C 4.020406 2.878585 4.879574 1.405011 2.474571 14 C 2.853386 2.985038 5.900216 2.441262 3.830559 15 C 3.737690 3.801591 5.649736 2.947064 5.024641 16 C 1.735553 4.200231 7.172553 2.922291 4.248212 17 C 1.715029 6.303920 9.521122 4.942292 5.876404 18 C 2.542010 6.310275 8.755365 4.027179 5.288248 19 C 8.184663 11.503147 12.137305 7.886918 9.061510 20 C 3.980212 7.582661 9.425521 4.684411 5.978349 21 C 4.700684 8.665676 10.764322 5.997468 6.950571 22 C 6.075357 9.885823 11.541606 6.875799 7.850455 23 C 6.760025 10.149893 11.114547 6.677387 7.901289 24 C 6.290504 9.248549 9.823429 5.529533 7.061121 25 C 4.973170 7.935295 8.908667 4.400219 6.052041 26 C 5.257301 2.376085 3.627717 2.357430 2.961049 27 C 6.425012 3.626561 2.351109 2.646741 3.574233 28 C 7.603709 4.082226 1.346312 4.033129 4.574507 29 C 7.850146 3.620482 2.355753 4.946060 5.050306 30 C 6.928979 2.346998 3.614004 4.796592 4.633908 31 C 5.596840 1.355678 4.073096 3.684343 3.627239 32 H 7.993988 6.883397 6.539374 4.705698 3.122604 33 H 6.744181 3.357097 4.831287 4.232313 2.133668 34 H 4.080486 4.769372 5.747201 0.978794 3.227716 35 H 2.859373 2.263823 6.244508 3.360692 4.105190 36 H 2.451202 7.216795 10.600987 6.003950 6.796522 37 H 4.426906 8.675092 11.296067 6.501393 7.196121 38 H 6.777081 10.746798 12.582242 7.894866 8.690596 39 H 7.115897 9.691827 9.660533 5.724577 7.399645 40 H 4.911305 7.321525 7.916323 3.566196 5.579198 41 H 6.562765 4.514962 2.592958 2.247964 3.693541 42 H 8.888787 4.508688 2.599515 5.990865 6.013117 43 H 7.371131 2.559823 4.514014 5.766688 5.371418 44 H 4.122372 2.314118 6.125291 3.364725 2.072736 45 H 3.481036 3.843964 6.735938 2.718645 2.045539 46 H 4.215309 4.644908 5.537798 2.603712 5.142041 47 H 3.507286 4.378505 6.628280 3.933261 5.937853 48 H 4.639542 3.473393 4.929540 3.338814 5.217452 6 7 8 9 10 6 N 0.000000 7 N 2.262887 0.000000 8 N 4.416135 6.376489 0.000000 9 N 9.057919 11.127485 7.617296 0.000000 10 C 1.321546 1.358133 5.694512 9.814515 0.000000 11 C 2.203512 1.321967 5.611525 11.215721 2.086390 12 C 2.429721 3.594936 3.339138 9.951194 3.466031 13 C 3.271145 4.338926 2.934956 9.930827 4.233497 14 C 4.597977 5.836452 2.467553 10.020325 5.688658 15 C 5.705574 6.829612 3.159847 10.333993 6.706012 16 C 4.704789 6.393279 1.304098 8.880263 5.961692 17 C 5.991173 8.001232 2.304777 7.760725 7.311852 18 C 5.195856 7.311201 1.376187 6.856461 6.498541 19 C 8.129611 10.260270 6.472138 1.163289 8.974110 20 C 5.557998 7.787449 2.455079 5.389809 6.777240 21 C 6.444483 8.702758 3.723969 4.832480 7.627712 22 C 7.154682 9.408243 4.867655 3.510162 8.225711 23 C 7.084293 9.283292 5.075771 2.592372 8.051801 24 C 6.285662 8.428138 4.239861 3.508442 7.246597 25 C 5.471943 7.641204 2.859383 4.831770 6.568903 26 C 3.965525 4.231032 4.393669 11.252056 4.547413 27 C 4.296612 4.253912 5.156871 11.402390 4.599045 28 C 5.362360 4.780803 6.511934 12.711523 5.412441 29 C 6.062939 5.259949 7.185783 13.809068 6.106952 30 C 5.833332 5.237006 6.662506 13.693723 6.067314 31 C 4.854425 4.742874 5.330497 12.480968 5.338288 32 H 2.100519 2.150471 6.318724 9.507780 1.081643 33 H 3.231120 2.150192 6.096193 12.161528 3.146492 34 H 3.235072 4.975541 1.872506 8.083080 4.344466 35 H 5.082811 6.085969 3.317449 10.924544 6.118095 36 H 6.856026 8.895355 3.348688 7.722392 8.166560 37 H 6.808812 9.030715 4.064831 5.638902 8.023429 38 H 7.975282 10.215709 5.827874 3.491639 9.017845 39 H 6.557409 8.573575 4.882445 3.489010 7.388590 40 H 5.091568 7.136881 2.513204 5.647430 6.155175 41 H 4.081716 4.319005 4.902422 10.587537 4.390394 42 H 7.000674 5.966455 8.262204 14.807094 6.915530 43 H 6.638054 5.930216 7.425077 14.611990 6.852456 44 H 3.261005 3.970238 4.051072 10.884928 4.125017 45 H 2.522974 4.200593 2.739175 9.127049 3.759593 46 H 5.591780 6.845181 2.963934 9.589249 6.572230 47 H 6.617147 7.833888 3.476505 10.549154 7.682856 48 H 6.033529 6.808960 4.160695 11.278123 6.882685 11 12 13 14 15 11 C 0.000000 12 C 2.516087 0.000000 13 C 3.320036 1.554090 0.000000 14 C 4.739613 2.544217 1.562385 0.000000 15 C 5.807309 3.913415 2.553510 1.533018 0.000000 16 C 5.411707 2.953184 2.505820 1.501853 2.480342 17 C 7.166357 4.737097 4.783496 3.914458 4.688649 18 C 6.614160 4.331063 4.227164 3.662398 4.346287 19 C 10.259729 8.876487 8.849898 8.890727 9.235307 20 C 7.309691 5.295800 5.225300 4.916854 5.467105 21 C 8.285361 6.319903 6.461759 6.129609 6.766077 22 C 9.152757 7.394493 7.522179 7.324283 7.875883 23 C 9.150633 7.591621 7.554360 7.516062 7.909212 24 C 8.276953 6.765845 6.531963 6.571595 6.838636 25 C 7.313940 5.576825 5.283546 5.211708 5.530059 26 C 3.184157 2.502947 1.520056 2.534379 3.001314 27 C 3.548718 3.558372 2.529083 3.631576 3.688720 28 C 4.178828 4.691192 3.803911 4.784081 4.698316 29 C 4.493609 5.048754 4.346755 5.135681 5.138510 30 C 4.205107 4.366964 3.844194 4.425577 4.666127 31 C 3.556222 3.092522 2.556961 3.118432 3.624718 32 H 3.130956 4.453191 5.158268 6.593337 7.551924 33 H 1.080678 2.848617 3.519694 4.799587 5.815972 34 H 4.350392 2.659884 1.921239 2.474247 3.053807 35 H 4.864402 2.743716 2.169385 1.093188 2.158633 36 H 8.087380 5.691771 5.842787 4.952994 5.693573 37 H 8.528996 6.466368 6.753350 6.298158 7.052689 38 H 9.985376 8.249440 8.482152 8.257943 8.861114 39 H 8.530064 7.234595 6.879278 7.047737 7.173718 40 H 6.778879 5.111359 4.577927 4.584934 4.743988 41 H 3.850179 3.801812 2.722670 3.875100 3.839309 42 H 5.318068 6.093854 5.431050 6.189497 6.109929 43 H 4.872044 5.049895 4.694364 5.099419 5.379279 44 H 2.731764 1.090567 2.193681 2.812780 4.227098 45 H 3.310874 1.091149 2.181492 2.750806 4.186458 46 H 5.980632 4.210112 2.771746 2.166238 1.092401 47 H 6.770488 4.711236 3.507648 2.172663 1.093029 48 H 5.766506 4.233697 2.816282 2.172043 1.093073 16 17 18 19 20 16 C 0.000000 17 C 2.431934 0.000000 18 C 2.227523 1.371504 0.000000 19 C 7.727134 6.610364 5.693189 0.000000 20 C 3.590590 2.535585 1.466765 4.226523 0.000000 21 C 4.716510 3.032382 2.500577 3.716960 1.403060 22 C 5.971753 4.410342 3.771760 2.451236 2.424143 23 C 6.315023 5.205734 4.264112 1.429086 2.797438 24 C 5.532959 4.942541 3.760087 2.451466 2.424635 25 C 4.149365 3.760042 2.481935 3.717565 1.402795 26 C 3.850483 6.218888 5.716123 10.202067 6.705149 27 C 4.868577 7.215409 6.516610 10.420405 7.309120 28 C 6.128952 8.516507 7.875891 11.752689 8.693756 29 C 6.577177 8.978155 8.524539 12.810005 9.495295 30 C 5.864917 8.203187 7.934175 12.641212 9.044661 31 C 4.514105 6.831642 6.574852 11.405568 7.712674 32 H 6.751066 7.919039 7.015960 8.763539 7.082375 33 H 5.677107 7.571821 7.154379 11.175185 8.000808 34 H 2.414147 4.134096 3.109988 7.020907 3.707132 35 H 2.121134 4.272205 4.332062 9.781290 5.693870 36 H 3.491474 1.081030 2.215234 6.611218 2.941830 37 H 4.823361 2.747205 2.727504 4.584593 2.162955 38 H 6.862093 5.078063 4.648291 2.672632 3.409072 39 H 6.176318 5.881988 4.631356 2.673442 3.409644 40 H 3.768213 4.026316 2.681390 4.593732 2.152760 41 H 4.888958 7.111316 6.237165 9.649078 6.840842 42 H 7.644994 10.049587 9.604520 13.825331 10.567988 43 H 6.510294 8.767032 8.639288 13.541122 9.825632 44 H 3.362616 5.087982 4.955320 9.794136 6.062179 45 H 2.557312 3.876529 3.484565 8.037794 4.411234 46 H 2.755800 4.795199 4.170876 8.527764 5.055382 47 H 2.701860 4.526982 4.421143 9.440940 5.600040 48 H 3.434598 5.723905 5.397954 10.197052 6.506246 21 22 23 24 25 21 C 0.000000 22 C 1.385925 0.000000 23 C 2.411243 1.402862 0.000000 24 C 2.793095 2.430860 1.402058 0.000000 25 C 2.418321 2.792758 2.411022 1.386690 0.000000 26 C 7.967762 8.999358 8.949143 7.849414 6.649650 27 C 8.627634 9.521397 9.269696 8.058376 6.989916 28 C 10.013866 10.905702 10.628748 9.396795 8.355380 29 C 10.780115 11.772942 11.622800 10.444899 9.320306 30 C 10.266571 11.362571 11.376432 10.291394 9.073930 31 C 8.910816 10.033396 10.109954 9.076200 7.823875 32 H 7.841204 8.267980 7.986803 7.236268 6.753968 33 H 9.006828 9.960681 10.014962 9.121579 8.076177 34 H 5.030555 5.920949 5.768070 4.660801 3.470631 35 H 6.796460 8.062897 8.383654 7.525376 6.152318 36 H 2.940306 4.261538 5.278361 5.289280 4.289397 37 H 1.085473 2.135712 3.391035 3.878330 3.406139 38 H 2.149708 1.085093 2.159386 3.412708 3.877809 39 H 3.878270 3.412979 2.158792 1.085195 2.150621 40 H 3.399790 3.877416 3.396030 2.145091 1.084697 41 H 8.175707 8.953268 8.569747 7.307097 6.342154 42 H 11.858729 12.839137 12.659570 11.461909 10.360821 43 H 11.001950 12.150746 12.247510 11.207713 9.956798 44 H 7.007467 8.161042 8.480359 7.721842 6.494660 45 H 5.330345 6.426658 6.733602 6.035372 4.855535 46 H 6.419108 7.399902 7.264398 6.099076 4.870488 47 H 6.812882 7.964193 8.099125 7.118418 5.805381 48 H 7.820436 8.914498 8.895568 7.772398 6.495038 26 27 28 29 30 26 C 0.000000 27 C 1.394727 0.000000 28 C 2.408976 1.387446 0.000000 29 C 2.827265 2.431574 1.387715 0.000000 30 C 2.444977 2.789189 2.385292 1.391927 0.000000 31 C 1.396697 2.382879 2.726818 2.397808 1.386501 32 H 5.515241 5.422290 6.201811 6.988954 7.061751 33 H 3.019616 3.489740 3.857323 3.847607 3.414994 34 H 3.192816 3.612551 4.999167 5.879054 5.632315 35 H 2.761390 4.047961 5.009163 5.062436 4.101885 36 H 7.273720 8.291337 9.588152 10.020466 9.201337 37 H 8.271889 9.073813 10.446996 11.099045 10.460493 38 H 9.974908 10.540477 11.925699 12.764057 12.309269 39 H 8.075352 8.097910 9.380569 10.521265 10.510607 40 H 5.840564 6.068028 7.411506 8.423328 8.266043 41 H 2.147214 1.082965 2.149387 3.407541 3.872065 42 H 3.911698 3.408464 2.150111 1.084633 2.165392 43 H 3.413189 3.873588 3.383470 2.165487 1.084918 44 H 2.738218 3.975494 4.905381 4.957999 4.029169 45 H 3.453121 4.465330 5.684044 6.108493 5.413347 46 H 3.328964 3.684843 4.785421 5.490339 5.256586 47 H 4.009571 4.749904 5.680851 6.003641 5.434310 48 H 2.665623 3.209316 3.968583 4.284473 3.885993 31 32 33 34 35 31 C 0.000000 32 H 6.374358 0.000000 33 H 2.965861 4.162497 0.000000 34 H 4.428508 4.972868 4.922019 0.000000 35 H 2.821717 7.098680 4.716893 3.479523 0.000000 36 H 7.831350 8.725032 8.499314 5.174001 5.219230 37 H 9.080944 8.305519 9.185537 5.559612 6.812755 38 H 10.965351 9.017164 10.798396 6.943332 8.935070 39 H 9.374176 7.286238 9.398682 4.960692 8.062324 40 H 7.074262 6.407870 7.498519 2.702248 5.606402 41 H 3.371331 5.064450 4.071654 3.176405 4.531414 42 H 3.392132 7.747811 4.610180 6.934453 6.071735 43 H 2.137733 7.867034 3.944807 6.553031 4.572710 44 H 2.796216 5.162734 2.690865 3.640075 2.565940 45 H 4.095853 4.609814 3.796068 2.549753 3.051862 46 H 4.258912 7.307518 6.148459 2.621079 3.063931 47 H 4.433688 8.527645 6.743368 3.866938 2.518609 48 H 3.079363 7.768813 5.615866 3.722246 2.482509 36 37 38 39 40 36 H 0.000000 37 H 2.326069 0.000000 38 H 4.727484 2.462999 0.000000 39 H 6.302874 4.963472 4.307115 0.000000 40 H 4.755980 4.301781 4.962484 2.477984 0.000000 41 H 8.186684 8.733303 9.993495 7.244668 5.377987 42 H 11.088491 12.183556 13.834705 11.496113 9.444249 43 H 9.716795 11.112563 13.066616 11.478783 9.189192 44 H 5.975540 7.011227 8.962076 8.247481 6.071391 45 H 4.776841 5.425554 7.239115 6.619593 4.568749 46 H 5.810474 6.863166 8.430549 6.320160 3.977690 47 H 5.425588 7.010902 8.903489 7.525746 5.125862 48 H 6.728183 8.111768 9.910889 8.027891 5.642823 41 42 43 44 45 41 H 0.000000 42 H 4.293461 0.000000 43 H 4.956535 2.523402 0.000000 44 H 4.463485 5.954450 4.508435 0.000000 45 H 4.540054 7.164102 6.067068 1.773536 0.000000 46 H 3.523870 6.454311 6.091500 4.759444 4.399324 47 H 4.918221 6.927062 6.014995 4.913506 4.842599 48 H 3.565495 5.189406 4.585703 4.420993 4.744426 46 47 48 46 H 0.000000 47 H 1.776182 0.000000 48 H 1.774148 1.773377 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326762 0.0738535 0.0661675 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0958909101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0414832005 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.009725 0.001962 -0.001718 Rot= 1.000000 -0.000041 -0.000098 0.000231 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= 40186800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2231 1233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2199 1149. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26310785 A.U. after 8 cycles NFock= 8 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 0.000109229 0.000160197 0.000101024 2 9 -0.000004306 0.000040772 0.000022470 3 9 -0.000039521 0.000018159 0.000032774 4 8 0.000031733 0.000019098 -0.000008579 5 7 0.000022595 -0.000127883 0.000023998 6 7 -0.000017784 0.000045367 -0.000106382 7 7 -0.000053522 -0.000013066 0.000048228 8 7 0.000143165 -0.000026375 0.000031372 9 7 -0.000021118 0.000024783 0.000132151 10 6 0.000131873 0.000011354 0.000043748 11 6 -0.000009426 0.000105873 -0.000040849 12 6 -0.000030508 0.000176628 0.000053787 13 6 0.000139435 -0.000094376 0.000095322 14 6 -0.000132041 -0.000049397 -0.000015285 15 6 0.000002890 -0.000009226 -0.000045780 16 6 -0.000215343 -0.000123643 -0.000012767 17 6 -0.000057202 -0.000153488 0.000014473 18 6 -0.000046899 0.000145829 -0.000035993 19 6 0.000041463 -0.000044696 -0.000293584 20 6 -0.000051621 0.000030107 0.000008586 21 6 -0.000029048 0.000004253 0.000135579 22 6 -0.000125017 0.000061824 0.000032139 23 6 -0.000006950 0.000020705 0.000113864 24 6 0.000044118 -0.000009001 -0.000089971 25 6 0.000123123 -0.000060460 -0.000034322 26 6 -0.000000099 0.000047007 -0.000001681 27 6 -0.000009673 0.000007344 0.000009815 28 6 0.000118032 -0.000045525 -0.000094188 29 6 -0.000071476 0.000043875 0.000051367 30 6 -0.000007167 0.000014912 -0.000015091 31 6 0.000035887 -0.000071416 -0.000072379 32 1 0.000002736 -0.000000868 0.000013733 33 1 -0.000005161 -0.000030256 0.000010693 34 1 0.000001065 -0.000005671 -0.000047015 35 1 0.000006904 -0.000106670 0.000018324 36 1 -0.000022454 -0.000026439 0.000001774 37 1 0.000011314 -0.000013407 0.000012674 38 1 -0.000036517 0.000012987 0.000010223 39 1 0.000017051 -0.000002820 -0.000031876 40 1 0.000024342 -0.000001235 -0.000003208 41 1 -0.000000675 -0.000003528 0.000011202 42 1 0.000006928 0.000000161 -0.000010695 43 1 0.000002859 -0.000001801 -0.000000045 44 1 -0.000009034 -0.000047238 0.000003526 45 1 -0.000054562 0.000037164 -0.000037973 46 1 0.000002116 0.000000268 -0.000000402 47 1 0.000034796 0.000038826 -0.000002570 48 1 0.000003468 0.000000994 -0.000032210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293584 RMS 0.000066197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265835 RMS 0.000042508 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= -1.47D-05 DEPred=-1.58D-05 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 3.48D-02 DXNew= 2.1213D-01 1.0436D-01 Trust test= 9.32D-01 RLast= 3.48D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00243 0.00328 0.00481 0.00769 0.00848 Eigenvalues --- 0.01135 0.01204 0.01300 0.01514 0.01664 Eigenvalues --- 0.01695 0.01801 0.01810 0.01989 0.02044 Eigenvalues --- 0.02067 0.02127 0.02134 0.02136 0.02168 Eigenvalues --- 0.02170 0.02180 0.02196 0.02201 0.02204 Eigenvalues --- 0.02217 0.02223 0.02229 0.02239 0.02244 Eigenvalues --- 0.02255 0.02293 0.02369 0.02429 0.02489 Eigenvalues --- 0.02540 0.02744 0.03554 0.04528 0.04812 Eigenvalues --- 0.05049 0.05435 0.05549 0.05608 0.05635 Eigenvalues --- 0.05930 0.06828 0.08254 0.09405 0.12561 Eigenvalues --- 0.15640 0.15947 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16021 0.16081 0.16329 0.17426 Eigenvalues --- 0.18667 0.19300 0.20965 0.21787 0.22015 Eigenvalues --- 0.22420 0.22862 0.23213 0.23528 0.23686 Eigenvalues --- 0.23946 0.24160 0.24564 0.24895 0.24989 Eigenvalues --- 0.24995 0.24999 0.25029 0.25345 0.25866 Eigenvalues --- 0.26643 0.28063 0.29144 0.30040 0.30330 Eigenvalues --- 0.30579 0.32462 0.33380 0.34441 0.34450 Eigenvalues --- 0.34553 0.34589 0.34739 0.34936 0.35283 Eigenvalues --- 0.35359 0.35370 0.35392 0.35424 0.35440 Eigenvalues --- 0.35641 0.35880 0.35900 0.36029 0.36152 Eigenvalues --- 0.39288 0.41054 0.41500 0.41869 0.42327 Eigenvalues --- 0.43008 0.43458 0.44589 0.45355 0.46344 Eigenvalues --- 0.46555 0.46682 0.46855 0.46917 0.47472 Eigenvalues --- 0.47771 0.47860 0.48371 0.49699 0.52275 Eigenvalues --- 0.52701 0.53717 0.54265 0.56090 0.59522 Eigenvalues --- 0.64014 0.64405 1.26011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-7.55380237D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28492 -0.03925 0.07656 -0.15033 -0.08670 RFO-DIIS coefs: -0.01360 -0.07159 Iteration 1 RMS(Cart)= 0.00497146 RMS(Int)= 0.00000781 Iteration 2 RMS(Cart)= 0.00001035 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27972 0.00001 -0.00055 0.00025 -0.00030 3.27942 R2 3.24094 -0.00002 0.00023 -0.00013 0.00010 3.24103 R3 2.56186 0.00003 0.00019 0.00001 0.00019 2.56205 R4 2.54416 -0.00005 -0.00010 -0.00010 -0.00020 2.54396 R5 2.65509 0.00001 -0.00018 -0.00009 -0.00027 2.65482 R6 1.84965 -0.00004 0.00010 -0.00013 -0.00003 1.84962 R7 2.54968 -0.00000 -0.00035 0.00032 -0.00003 2.54965 R8 2.54118 0.00005 0.00019 -0.00013 0.00007 2.54124 R9 2.72553 0.00007 -0.00046 0.00022 -0.00024 2.72529 R10 2.49736 0.00003 0.00005 0.00005 0.00010 2.49746 R11 2.56650 0.00001 -0.00016 0.00004 -0.00012 2.56638 R12 2.49816 0.00003 -0.00044 0.00041 -0.00003 2.49813 R13 2.46439 0.00006 0.00001 0.00011 0.00011 2.46450 R14 2.60062 0.00000 -0.00018 0.00011 -0.00007 2.60055 R15 2.19830 0.00005 -0.00014 0.00008 -0.00007 2.19823 R16 2.04401 0.00001 -0.00010 0.00014 0.00004 2.04405 R17 2.04219 -0.00002 0.00008 -0.00005 0.00003 2.04221 R18 2.93680 0.00012 -0.00071 0.00062 -0.00009 2.93672 R19 2.06087 -0.00002 0.00027 -0.00018 0.00009 2.06096 R20 2.06197 -0.00004 0.00028 -0.00020 0.00008 2.06205 R21 2.95248 0.00022 -0.00088 0.00109 0.00021 2.95269 R22 2.87249 0.00008 -0.00016 0.00036 0.00021 2.87270 R23 2.89698 0.00002 0.00006 -0.00002 0.00004 2.89703 R24 2.83809 0.00010 -0.00064 0.00074 0.00009 2.83819 R25 2.06583 -0.00007 0.00015 -0.00019 -0.00004 2.06579 R26 2.06434 -0.00000 -0.00001 -0.00000 -0.00001 2.06433 R27 2.06553 -0.00005 0.00016 -0.00020 -0.00004 2.06549 R28 2.06561 0.00003 -0.00009 0.00013 0.00005 2.06565 R29 2.59177 -0.00000 0.00008 -0.00008 0.00000 2.59177 R30 2.04285 0.00002 -0.00006 0.00008 0.00002 2.04287 R31 2.77178 -0.00002 -0.00002 -0.00006 -0.00008 2.77170 R32 2.70058 -0.00008 0.00034 -0.00029 0.00005 2.70063 R33 2.65140 0.00010 -0.00034 0.00032 -0.00002 2.65138 R34 2.65090 0.00014 -0.00047 0.00047 0.00000 2.65090 R35 2.61902 -0.00008 0.00012 -0.00023 -0.00011 2.61891 R36 2.05125 -0.00001 0.00007 -0.00004 0.00003 2.05127 R37 2.65102 0.00016 -0.00039 0.00048 0.00009 2.65111 R38 2.05053 0.00002 -0.00001 0.00006 0.00005 2.05057 R39 2.64951 0.00007 -0.00025 0.00024 -0.00001 2.64949 R40 2.62046 -0.00008 0.00017 -0.00026 -0.00009 2.62037 R41 2.05072 0.00003 -0.00006 0.00011 0.00005 2.05077 R42 2.04978 0.00001 0.00003 0.00000 0.00003 2.04981 R43 2.63565 0.00003 -0.00020 0.00016 -0.00004 2.63561 R44 2.63937 0.00000 0.00011 -0.00008 0.00004 2.63941 R45 2.62189 0.00005 -0.00007 0.00018 0.00011 2.62200 R46 2.04651 0.00001 -0.00002 0.00000 -0.00002 2.04649 R47 2.62240 0.00005 -0.00020 0.00018 -0.00001 2.62239 R48 2.63036 -0.00003 0.00013 -0.00010 0.00003 2.63039 R49 2.04966 0.00001 -0.00007 0.00005 -0.00001 2.04965 R50 2.62011 -0.00001 -0.00009 0.00001 -0.00008 2.62002 R51 2.05020 -0.00000 0.00003 -0.00001 0.00002 2.05022 A1 1.56422 0.00005 -0.00025 0.00043 0.00018 1.56440 A2 1.85041 0.00001 0.00110 -0.00100 0.00011 1.85051 A3 1.91565 -0.00005 0.00047 -0.00075 -0.00028 1.91538 A4 2.11137 0.00005 0.00033 0.00050 0.00083 2.11219 A5 2.25183 0.00000 -0.00064 0.00028 -0.00037 2.25146 A6 1.78612 0.00009 -0.00093 0.00144 0.00051 1.78663 A7 1.78432 0.00005 -0.00059 0.00103 0.00044 1.78476 A8 1.96160 -0.00005 0.00003 -0.00005 -0.00002 1.96158 A9 2.01100 -0.00008 0.00097 -0.00156 -0.00059 2.01041 A10 2.12139 0.00003 -0.00052 0.00078 0.00026 2.12165 A11 2.15077 0.00005 -0.00046 0.00078 0.00032 2.15109 A12 1.92763 -0.00001 0.00007 -0.00016 -0.00008 1.92755 A13 2.14405 -0.00002 0.00038 -0.00037 0.00001 2.14406 A14 2.21146 0.00003 -0.00044 0.00052 0.00008 2.21154 A15 1.94248 -0.00001 0.00044 -0.00040 0.00004 1.94252 A16 1.90326 0.00002 -0.00070 0.00042 -0.00028 1.90298 A17 1.86524 0.00002 0.00013 0.00044 0.00056 1.86580 A18 1.93509 -0.00001 -0.00027 -0.00015 -0.00042 1.93467 A19 1.91771 -0.00000 -0.00019 0.00026 0.00007 1.91778 A20 1.89826 -0.00002 0.00062 -0.00056 0.00006 1.89832 A21 1.91649 0.00002 -0.00021 0.00057 0.00037 1.91685 A22 1.93032 0.00001 -0.00049 0.00052 0.00003 1.93035 A23 1.87339 -0.00002 0.00017 -0.00030 -0.00013 1.87326 A24 1.91021 0.00002 -0.00018 0.00033 0.00014 1.91036 A25 1.90259 -0.00003 0.00033 -0.00064 -0.00030 1.90228 A26 1.93039 -0.00000 0.00040 -0.00051 -0.00012 1.93028 A27 1.94012 -0.00008 0.00032 -0.00056 -0.00025 1.93987 A28 1.91475 0.00002 -0.00120 0.00133 0.00012 1.91488 A29 1.88943 0.00005 0.00019 -0.00011 0.00008 1.88952 A30 1.91328 0.00008 -0.00079 0.00077 -0.00002 1.91326 A31 1.90976 -0.00002 0.00073 -0.00079 -0.00006 1.90970 A32 1.89583 -0.00005 0.00080 -0.00068 0.00012 1.89595 A33 1.92099 0.00000 -0.00028 -0.00000 -0.00028 1.92071 A34 1.92922 -0.00003 0.00034 -0.00025 0.00009 1.92931 A35 1.92831 0.00001 0.00009 0.00007 0.00015 1.92847 A36 1.89767 0.00001 -0.00010 0.00013 0.00004 1.89771 A37 1.89443 -0.00000 -0.00019 0.00008 -0.00012 1.89431 A38 1.89242 0.00000 0.00014 -0.00002 0.00012 1.89254 A39 1.98193 -0.00003 0.00031 -0.00038 -0.00007 1.98186 A40 2.15475 0.00007 0.00097 -0.00013 0.00083 2.15558 A41 2.14650 -0.00004 -0.00126 0.00051 -0.00075 2.14575 A42 1.92677 -0.00006 0.00022 -0.00047 -0.00025 1.92652 A43 2.10829 0.00002 -0.00018 0.00026 0.00008 2.10837 A44 2.24780 0.00004 -0.00004 0.00025 0.00021 2.24800 A45 1.99017 0.00008 -0.00031 0.00045 0.00014 1.99030 A46 2.08401 -0.00008 0.00013 -0.00031 -0.00018 2.08383 A47 2.20895 -0.00001 0.00018 -0.00015 0.00003 2.20898 A48 2.11555 0.00001 0.00013 -0.00007 0.00006 2.11561 A49 2.08969 -0.00007 0.00012 -0.00026 -0.00014 2.08955 A50 2.07794 0.00006 -0.00025 0.00033 0.00009 2.07803 A51 2.10708 -0.00005 0.00018 -0.00024 -0.00006 2.10702 A52 2.09764 0.00004 -0.00030 0.00032 0.00001 2.09766 A53 2.07829 0.00000 0.00012 -0.00007 0.00005 2.07834 A54 2.08877 -0.00003 0.00023 -0.00019 0.00005 2.08882 A55 2.10177 -0.00002 0.00025 -0.00025 0.00001 2.10178 A56 2.09260 0.00005 -0.00049 0.00043 -0.00005 2.09255 A57 2.09251 0.00003 0.00022 -0.00004 0.00018 2.09268 A58 2.09381 -0.00010 0.00033 -0.00044 -0.00011 2.09370 A59 2.09686 0.00007 -0.00055 0.00048 -0.00007 2.09680 A60 2.08850 -0.00005 0.00041 -0.00035 0.00007 2.08857 A61 2.09267 0.00005 -0.00050 0.00042 -0.00008 2.09259 A62 2.10200 0.00000 0.00009 -0.00008 0.00001 2.10202 A63 2.10717 -0.00001 -0.00003 -0.00004 -0.00007 2.10710 A64 2.08243 0.00003 -0.00024 0.00027 0.00003 2.08246 A65 2.09355 -0.00002 0.00027 -0.00023 0.00004 2.09359 A66 2.09995 0.00001 -0.00041 0.00039 -0.00002 2.09993 A67 2.13671 0.00002 0.00021 -0.00019 0.00002 2.13673 A68 2.04588 -0.00003 0.00016 -0.00016 -0.00001 2.04587 A69 2.09374 0.00001 -0.00010 0.00011 0.00001 2.09374 A70 2.08753 -0.00002 -0.00005 -0.00012 -0.00017 2.08736 A71 2.10190 0.00000 0.00015 0.00001 0.00017 2.10207 A72 2.07052 0.00001 0.00001 0.00008 0.00008 2.07060 A73 2.07686 0.00002 -0.00015 0.00011 -0.00004 2.07682 A74 2.13581 -0.00004 0.00015 -0.00019 -0.00005 2.13576 A75 2.06323 0.00002 -0.00010 0.00013 0.00003 2.06326 A76 2.10040 -0.00002 -0.00000 -0.00010 -0.00011 2.10029 A77 2.11955 -0.00000 0.00011 -0.00003 0.00008 2.11964 A78 2.08239 -0.00001 0.00008 -0.00009 -0.00001 2.08238 A79 2.11931 0.00000 0.00007 0.00002 0.00009 2.11940 A80 2.08148 0.00001 -0.00015 0.00007 -0.00008 2.08140 A81 2.08336 -0.00001 0.00025 -0.00023 0.00002 2.08337 A82 2.05445 -0.00002 -0.00007 0.00002 -0.00005 2.05441 A83 2.14533 0.00004 -0.00018 0.00021 0.00003 2.14535 A84 3.14442 -0.00027 0.00205 -0.01168 -0.00963 3.13479 A85 3.14274 -0.00004 -0.00072 -0.00087 -0.00159 3.14115 D1 0.00274 -0.00009 -0.00104 -0.00198 -0.00302 -0.00029 D2 3.13941 -0.00004 0.00003 -0.00003 0.00000 3.13942 D3 0.00549 0.00010 0.00070 0.00236 0.00305 0.00855 D4 -3.11079 0.00004 0.00046 0.00089 0.00135 -3.10943 D5 1.27741 0.00005 0.00266 -0.00054 0.00211 1.27952 D6 -0.83254 -0.00000 0.00334 -0.00166 0.00168 -0.83086 D7 -2.93987 0.00001 0.00304 -0.00116 0.00188 -2.93799 D8 0.00884 0.00000 0.00001 -0.00025 -0.00024 0.00860 D9 3.05910 0.00002 0.00164 -0.00000 0.00165 3.06075 D10 -0.01042 -0.00001 0.00010 0.00004 0.00014 -0.01028 D11 3.13976 -0.00000 -0.00085 0.00019 -0.00066 3.13910 D12 -3.05119 -0.00003 -0.00179 -0.00024 -0.00202 -3.05321 D13 0.09899 -0.00002 -0.00274 -0.00009 -0.00283 0.09617 D14 -1.56176 0.00002 0.00213 0.00014 0.00227 -1.55949 D15 2.58121 0.00002 0.00267 0.00030 0.00297 2.58418 D16 0.53210 0.00002 0.00223 0.00051 0.00274 0.53484 D17 1.46913 0.00003 0.00420 0.00038 0.00459 1.47372 D18 -0.67108 0.00003 0.00474 0.00054 0.00528 -0.66581 D19 -2.72020 0.00004 0.00430 0.00075 0.00505 -2.71515 D20 -0.00474 0.00000 -0.00012 0.00039 0.00027 -0.00446 D21 3.12912 -0.00001 0.00022 -0.00025 -0.00003 3.12908 D22 -0.00120 -0.00001 0.00018 -0.00038 -0.00020 -0.00140 D23 -3.13491 -0.00000 -0.00016 0.00028 0.00011 -3.13480 D24 0.00688 0.00001 -0.00017 0.00020 0.00003 0.00691 D25 3.13948 0.00000 0.00084 0.00003 0.00087 3.14035 D26 -0.01025 0.00006 0.00108 0.00103 0.00211 -0.00814 D27 3.13623 0.00001 0.00001 -0.00092 -0.00090 3.13533 D28 0.01479 0.00002 -0.00054 0.00087 0.00033 0.01512 D29 -3.13742 -0.00001 -0.00073 -0.00009 -0.00083 -3.13825 D30 0.93962 -0.00002 0.00104 0.00091 0.00195 0.94158 D31 3.06166 0.00001 0.00018 0.00213 0.00231 3.06397 D32 -1.10813 0.00001 0.00076 0.00131 0.00207 -1.10607 D33 3.06140 -0.00001 0.00026 0.00107 0.00133 3.06274 D34 -1.09975 0.00003 -0.00060 0.00229 0.00169 -1.09806 D35 1.01364 0.00002 -0.00002 0.00147 0.00145 1.01509 D36 -1.12288 -0.00004 0.00074 0.00045 0.00118 -1.12170 D37 0.99915 -0.00000 -0.00012 0.00167 0.00154 1.00069 D38 3.11255 -0.00001 0.00046 0.00084 0.00130 3.11385 D39 -1.04080 -0.00001 0.00191 -0.00057 0.00135 -1.03945 D40 1.07821 0.00005 0.00031 0.00093 0.00125 1.07946 D41 -3.13882 0.00003 0.00070 0.00081 0.00151 -3.13731 D42 3.12871 -0.00005 0.00261 -0.00183 0.00078 3.12949 D43 -1.03546 0.00000 0.00101 -0.00033 0.00068 -1.03479 D44 1.03069 -0.00001 0.00140 -0.00045 0.00095 1.03164 D45 1.03225 -0.00003 0.00206 -0.00093 0.00113 1.03339 D46 -3.13192 0.00003 0.00046 0.00057 0.00103 -3.13089 D47 -1.06577 0.00001 0.00085 0.00045 0.00130 -1.06447 D48 -0.03522 0.00001 0.00302 -0.00045 0.00257 -0.03265 D49 -3.13718 0.00001 0.00427 -0.00160 0.00267 -3.13451 D50 2.03966 0.00001 0.00305 -0.00028 0.00277 2.04243 D51 -1.06230 0.00001 0.00430 -0.00143 0.00288 -1.05943 D52 -2.14251 0.00002 0.00328 -0.00060 0.00268 -2.13982 D53 1.03872 0.00001 0.00454 -0.00175 0.00279 1.04151 D54 1.00498 0.00001 -0.00230 0.00165 -0.00065 1.00433 D55 3.10152 0.00001 -0.00238 0.00165 -0.00073 3.10078 D56 -1.08695 0.00001 -0.00193 0.00151 -0.00042 -1.08737 D57 -1.11489 -0.00001 -0.00046 -0.00018 -0.00063 -1.11553 D58 0.98165 -0.00001 -0.00054 -0.00017 -0.00072 0.98093 D59 3.07637 -0.00002 -0.00009 -0.00032 -0.00040 3.07596 D60 3.09092 0.00001 -0.00140 0.00066 -0.00074 3.09018 D61 -1.09573 0.00001 -0.00148 0.00066 -0.00082 -1.09655 D62 0.99900 0.00000 -0.00103 0.00052 -0.00051 0.99849 D63 2.34895 -0.00002 -0.00245 -0.00408 -0.00653 2.34242 D64 -0.79801 0.00004 -0.00128 -0.00194 -0.00323 -0.80124 D65 -1.79918 -0.00006 -0.00336 -0.00341 -0.00677 -1.80595 D66 1.33704 -0.00000 -0.00219 -0.00127 -0.00346 1.33358 D67 0.28676 -0.00006 -0.00246 -0.00431 -0.00678 0.27998 D68 -2.86020 -0.00000 -0.00129 -0.00218 -0.00347 -2.86367 D69 -0.01243 -0.00009 -0.00025 -0.00233 -0.00258 -0.01502 D70 3.14068 -0.00006 -0.00004 -0.00129 -0.00133 3.13935 D71 3.10127 -0.00002 0.00000 -0.00072 -0.00072 3.10055 D72 -0.02880 0.00001 0.00021 0.00032 0.00054 -0.02827 D73 2.85082 0.00002 0.00056 0.00074 0.00130 2.85212 D74 -0.28862 0.00002 0.00043 0.00076 0.00119 -0.28743 D75 -0.30285 -0.00001 0.00034 -0.00035 -0.00001 -0.30286 D76 2.84089 -0.00001 0.00021 -0.00033 -0.00013 2.84077 D77 3.13305 -0.00000 -0.00012 -0.00016 -0.00028 3.13277 D78 -0.02863 0.00000 -0.00040 0.00009 -0.00031 -0.02894 D79 -0.01068 -0.00000 0.00001 -0.00017 -0.00016 -0.01084 D80 3.11083 0.00000 -0.00027 0.00007 -0.00019 3.11064 D81 -3.13641 0.00000 0.00017 0.00009 0.00026 -3.13615 D82 -0.00372 0.00000 0.00036 0.00002 0.00038 -0.00334 D83 0.00729 0.00000 0.00004 0.00011 0.00015 0.00744 D84 3.13998 0.00000 0.00023 0.00003 0.00026 3.14025 D85 0.00681 0.00000 -0.00008 0.00010 0.00002 0.00683 D86 3.13819 0.00000 -0.00015 0.00025 0.00010 3.13829 D87 -3.11491 -0.00000 0.00019 -0.00014 0.00005 -3.11486 D88 0.01646 -0.00000 0.00012 0.00001 0.00013 0.01659 D89 3.13822 0.00000 0.00001 0.00024 0.00025 3.13848 D90 0.00053 0.00000 0.00012 0.00003 0.00014 0.00067 D91 0.00679 0.00000 0.00008 0.00010 0.00018 0.00697 D92 -3.13090 -0.00000 0.00019 -0.00012 0.00007 -3.13084 D93 -3.14156 -0.00001 0.00003 -0.00030 -0.00027 3.14136 D94 0.00380 -0.00000 -0.00014 -0.00013 -0.00027 0.00353 D95 -0.00386 -0.00000 -0.00007 -0.00009 -0.00016 -0.00402 D96 3.14150 -0.00000 -0.00024 0.00009 -0.00015 3.14134 D97 -0.00011 0.00000 -0.00000 0.00002 0.00002 -0.00009 D98 -3.13274 -0.00000 -0.00020 0.00009 -0.00010 -3.13285 D99 3.13770 -0.00000 0.00016 -0.00015 0.00001 3.13771 D100 0.00506 -0.00000 -0.00003 -0.00008 -0.00011 0.00495 D101 -3.10310 -0.00000 0.00012 -0.00051 -0.00039 -3.10349 D102 0.03242 0.00000 0.00015 -0.00050 -0.00035 0.03207 D103 0.00087 0.00000 -0.00107 0.00058 -0.00049 0.00038 D104 3.13639 0.00000 -0.00104 0.00059 -0.00045 3.13594 D105 -0.02883 0.00003 0.00028 0.00069 0.00097 -0.02786 D106 3.10201 -0.00000 0.00003 0.00026 0.00029 3.10230 D107 -3.13195 0.00002 0.00151 -0.00044 0.00107 -3.13088 D108 -0.00111 -0.00001 0.00126 -0.00086 0.00039 -0.00072 D109 3.13938 -0.00000 0.00044 -0.00030 0.00014 3.13952 D110 0.00005 0.00000 0.00022 0.00009 0.00032 0.00037 D111 0.00391 -0.00000 0.00041 -0.00031 0.00010 0.00401 D112 -3.13541 0.00000 0.00019 0.00009 0.00027 -3.13514 D113 -3.14011 0.00000 0.00029 -0.00012 0.00016 -3.13995 D114 0.00079 0.00000 -0.00018 0.00024 0.00006 0.00086 D115 -0.00079 -0.00001 0.00051 -0.00052 -0.00001 -0.00080 D116 3.14011 -0.00000 0.00004 -0.00015 -0.00011 3.14000 D117 0.00057 0.00000 -0.00035 0.00025 -0.00010 0.00047 D118 3.14123 -0.00000 -0.00053 0.00033 -0.00021 3.14102 D119 -3.14033 -0.00000 0.00013 -0.00013 0.00000 -3.14033 D120 0.00034 -0.00001 -0.00006 -0.00005 -0.00011 0.00023 D121 3.13140 -0.00002 -0.00079 0.00003 -0.00076 3.13064 D122 0.00039 0.00001 -0.00055 0.00045 -0.00010 0.00029 D123 -0.00929 -0.00002 -0.00061 -0.00005 -0.00066 -0.00994 D124 -3.14029 0.00001 -0.00037 0.00038 0.00001 -3.14029 Item Value Threshold Converged? Maximum Force 0.000266 0.000002 NO RMS Force 0.000043 0.000001 NO Maximum Displacement 0.022001 0.000006 NO RMS Displacement 0.004971 0.000004 NO Predicted change in Energy=-3.640591D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997344 7.977221 6.702971 2 9 0 -2.013351 10.803087 2.827703 3 9 0 2.457368 9.475200 0.049511 4 8 0 1.048568 8.393457 4.503691 5 7 0 1.084539 11.156213 5.097562 6 7 0 2.106382 10.872369 5.931623 7 7 0 2.707996 12.480203 4.457975 8 7 0 -0.529118 7.362851 6.475977 9 7 0 3.813628 4.275108 11.921028 10 6 0 3.052441 11.693103 5.509730 11 6 0 1.461406 12.107207 4.224647 12 6 0 -0.144188 10.402635 5.144245 13 6 0 -0.084820 9.167296 4.203255 14 6 0 -1.388056 8.321901 4.371394 15 6 0 -1.377759 7.099792 3.445891 16 6 0 -1.519994 7.872734 5.798473 17 6 0 -2.203066 7.289659 8.058656 18 6 0 -0.888397 7.034111 7.763084 19 6 0 3.018506 4.743267 11.212671 20 6 0 0.112297 6.451460 8.663307 21 6 0 -0.089789 6.418503 10.051338 22 6 0 0.857941 5.856093 10.891653 23 6 0 2.036302 5.320936 10.350154 24 6 0 2.253978 5.355889 8.965546 25 6 0 1.296756 5.917582 8.134280 26 6 0 0.060935 9.645475 2.767633 27 6 0 1.200045 9.322910 2.030355 28 6 0 1.346160 9.801015 0.736049 29 6 0 0.390805 10.603095 0.128021 30 6 0 -0.750900 10.931650 0.853327 31 6 0 -0.894895 10.452447 2.146344 32 1 0 4.023896 11.728805 5.984069 33 1 0 0.804506 12.492618 3.457941 34 1 0 0.851860 7.943481 5.350349 35 1 0 -2.242739 8.957311 4.124839 36 1 0 -2.741714 7.093945 8.975282 37 1 0 -0.986462 6.852208 10.482801 38 1 0 0.698038 5.835957 11.964735 39 1 0 3.167004 4.940989 8.550879 40 1 0 1.456688 5.939766 7.061652 41 1 0 1.968397 8.703768 2.476552 42 1 0 0.539556 10.959894 -0.885381 43 1 0 -1.530573 11.555595 0.429213 44 1 0 -0.973399 11.057281 4.873529 45 1 0 -0.277227 10.076384 6.176990 46 1 0 -0.498409 6.484102 3.648359 47 1 0 -2.273938 6.493619 3.601092 48 1 0 -1.349218 7.412821 2.398962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896067 0.000000 3 F 8.733061 5.428532 0.000000 4 O 4.623796 4.241533 4.795269 0.000000 5 N 5.417111 3.856667 5.494842 2.826092 0.000000 6 N 5.918182 5.158616 6.055949 3.050076 1.349218 7 N 7.607086 5.268930 5.341106 4.411041 2.190350 8 N 2.553647 5.229539 7.394632 2.727848 4.346666 9 N 9.344683 12.619697 13.031244 8.923185 10.067632 10 C 7.199410 5.800659 5.923444 3.989396 2.081051 11 C 6.563484 3.965617 5.034993 3.747031 1.344768 12 C 4.056200 3.003415 5.795218 2.422762 1.442161 13 C 4.018414 2.878747 4.879663 1.404870 2.474465 14 C 2.853921 2.988355 5.898818 2.441262 3.830714 15 C 3.741858 3.807956 5.646783 2.946112 5.024488 16 C 1.735395 4.201886 7.172020 2.923205 4.249247 17 C 1.715080 6.304208 9.520643 4.942598 5.875939 18 C 2.541840 6.310998 8.755128 4.027815 5.290483 19 C 8.184516 11.504291 12.137636 7.887646 9.069766 20 C 3.980041 7.583490 9.425489 4.685121 5.982850 21 C 4.700536 8.666347 10.764198 5.997723 6.954483 22 C 6.075151 9.886575 11.541583 6.876090 7.855833 23 C 6.759836 10.150909 11.114786 6.678109 7.908605 24 C 6.290231 9.249604 9.823735 5.530640 7.069133 25 C 4.972931 7.936292 8.908825 4.401446 6.058873 26 C 5.255761 2.376202 3.627682 2.357300 2.959504 27 C 6.423573 3.626651 2.351127 2.646548 3.575206 28 C 7.602394 4.082337 1.346207 4.032977 4.574692 29 C 7.848868 3.620531 2.355630 4.945871 5.048123 30 C 6.927734 2.347013 3.613911 4.796423 4.629557 31 C 5.595524 1.355781 4.073007 3.684234 3.622587 32 H 7.993060 6.875169 6.538480 4.708358 3.123071 33 H 6.735955 3.345449 4.842949 4.237485 2.133719 34 H 4.080084 4.769751 5.746539 0.978776 3.231050 35 H 2.859504 2.267614 6.242397 3.360679 4.105136 36 H 2.451310 7.216715 10.600481 6.004173 6.795509 37 H 4.426784 8.675510 11.295734 6.501273 7.198215 38 H 6.776948 10.747529 12.582206 7.894990 8.695549 39 H 7.115662 9.693040 9.661051 5.725996 7.408850 40 H 4.911035 7.322526 7.916487 3.567958 5.586363 41 H 6.561179 4.514949 2.593208 2.247593 3.696673 42 H 8.887581 4.508760 2.599297 5.990642 6.010920 43 H 7.369954 2.559706 4.513966 5.766495 5.365800 44 H 4.114606 2.309008 6.127340 3.364683 2.072459 45 H 3.475942 3.841867 6.736871 2.718438 2.045874 46 H 4.219565 4.649964 5.534889 2.601993 5.141452 47 H 3.513693 4.386064 6.624864 3.932318 5.937894 48 H 4.643205 3.481206 4.925792 3.337801 5.217145 6 7 8 9 10 6 N 0.000000 7 N 2.262456 0.000000 8 N 4.422544 6.382674 0.000000 9 N 9.072569 11.146442 7.618542 0.000000 10 C 1.321599 1.358071 5.701954 9.834164 0.000000 11 C 2.203313 1.321951 5.616012 11.229826 2.086699 12 C 2.430161 3.594747 3.340953 9.956690 3.466601 13 C 3.270459 4.340513 2.935760 9.934557 4.234263 14 C 4.598946 5.837518 2.467148 10.021528 5.690239 15 C 5.705300 6.831290 3.157660 10.332342 6.707057 16 C 4.708094 6.395436 1.304158 8.881223 5.965380 17 C 5.994283 8.001574 2.304850 7.759256 7.314896 18 C 5.201460 7.315580 1.376152 6.856357 6.504923 19 C 8.141703 10.275336 6.471795 1.163254 8.990268 20 C 5.566230 7.795397 2.454885 5.389722 6.787070 21 C 6.452297 8.709622 3.723978 4.829756 7.636833 22 C 7.164044 9.417736 4.867489 3.506453 8.237209 23 C 7.095544 9.296454 5.075436 2.592352 8.066397 24 C 6.297462 8.442759 4.239277 3.512189 7.262264 25 C 5.482436 7.653418 2.858774 4.834442 6.582350 26 C 3.962317 4.230824 4.394354 11.256473 4.545435 27 C 4.294434 4.258609 5.157072 11.407740 4.599482 28 C 5.359079 4.783866 6.512149 12.717224 5.411046 29 C 6.057848 5.257510 7.186236 13.814273 6.102067 30 C 5.827236 5.230246 6.663311 13.698119 6.060306 31 C 4.848953 4.736693 5.331522 12.484957 5.332266 32 H 2.100736 2.150617 6.327200 9.531489 1.081664 33 H 3.230974 2.150232 6.099312 12.173994 3.146788 34 H 3.238842 4.982311 1.873838 8.087203 4.350589 35 H 5.083972 6.085353 3.317627 10.926260 6.118939 36 H 6.858890 8.894783 3.348793 7.719829 8.169120 37 H 6.814734 9.034483 4.065041 5.634786 8.029847 38 H 7.984192 10.224353 5.827846 3.484976 9.028647 39 H 6.570136 8.590826 4.881798 3.495629 7.406264 40 H 5.101925 7.149980 2.512292 5.651530 6.168936 41 H 4.081592 4.328338 4.902147 10.593207 4.394479 42 H 6.995296 5.963634 8.262589 14.812496 6.910111 43 H 6.631045 5.920413 7.425993 14.616011 6.843580 44 H 3.261719 3.968635 4.051424 10.889478 4.125095 45 H 2.524954 4.200585 2.741551 9.131477 3.761078 46 H 5.590628 6.847608 2.961176 9.586989 6.573197 47 H 6.617556 7.835376 3.473461 10.545216 7.684260 48 H 6.032358 6.810204 4.158980 11.276966 6.882753 11 12 13 14 15 11 C 0.000000 12 C 2.515782 0.000000 13 C 3.321799 1.554043 0.000000 14 C 4.740202 2.544398 1.562494 0.000000 15 C 5.808745 3.913423 2.553402 1.533040 0.000000 16 C 5.412618 2.953177 2.506060 1.501903 2.480386 17 C 7.164967 4.735334 4.782949 3.914801 4.689859 18 C 6.616526 4.331180 4.227127 3.662188 4.345336 19 C 10.270573 8.880140 8.850683 8.889741 9.230560 20 C 7.315004 5.297298 5.225580 4.916312 5.464616 21 C 8.289625 6.321063 6.461886 6.129452 6.764241 22 C 9.159125 7.396487 7.522469 7.323830 7.873025 23 C 9.160012 7.594715 7.555000 7.515157 7.904998 24 C 8.287616 6.769283 6.532704 6.570226 6.833542 25 C 7.322827 5.579636 5.284161 5.210401 5.525545 26 C 3.185017 2.502729 1.520167 2.534456 3.001728 27 C 3.554650 3.559365 2.529147 3.630530 3.686606 28 C 4.183553 4.692044 3.804053 4.783246 4.696763 29 C 4.493427 5.048654 4.346869 5.135602 5.138989 30 C 4.200242 4.365769 3.844297 4.426461 4.668776 31 C 3.551018 3.090867 2.557092 3.119821 3.627985 32 H 3.131311 4.453870 5.158892 6.595221 7.553011 33 H 1.080693 2.848099 3.521954 4.799646 5.817645 34 H 4.356073 2.661209 1.921176 2.473616 3.051225 35 H 4.863383 2.744461 2.169529 1.093169 2.158596 36 H 8.085020 5.689588 5.842098 4.953388 5.695136 37 H 8.530625 6.466463 6.753169 6.298458 7.052129 38 H 9.991010 8.251242 8.482410 8.257757 8.858720 39 H 8.542835 7.238697 6.880252 7.046079 7.167720 40 H 6.788663 5.114338 4.578606 4.583079 4.738510 41 H 3.859569 3.803388 2.722511 3.873245 3.835247 42 H 5.317755 6.093803 5.431157 6.189377 6.110352 43 H 4.864312 5.048060 4.694418 5.100773 5.383110 44 H 2.729775 1.090614 2.193373 2.811830 4.226509 45 H 3.310397 1.091192 2.181534 2.751786 4.186904 46 H 5.982666 4.209281 2.771010 2.166046 1.092394 47 H 6.771558 4.711430 3.507619 2.172733 1.093010 48 H 5.768015 4.234108 2.816444 2.172193 1.093097 16 17 18 19 20 16 C 0.000000 17 C 2.432075 0.000000 18 C 2.227532 1.371504 0.000000 19 C 7.726907 6.610352 5.693111 0.000000 20 C 3.590497 2.535565 1.466722 4.226492 0.000000 21 C 4.716687 3.032431 2.500571 3.717070 1.403052 22 C 5.971759 4.410301 3.771653 2.451424 2.424041 23 C 6.314802 5.205678 4.264008 1.429113 2.797380 24 C 5.532425 4.942384 3.759902 2.451404 2.424545 25 C 4.148819 3.759930 2.481797 3.717517 1.402796 26 C 3.850706 6.218560 5.716203 10.202820 6.705471 27 C 4.868299 7.214962 6.516469 10.420886 7.309204 28 C 6.128722 8.516131 7.875799 11.753177 8.693869 29 C 6.577237 8.977861 8.524564 12.810616 9.495512 30 C 5.865402 8.203027 7.934384 12.642014 9.045054 31 C 4.514833 6.831543 6.575168 11.406478 7.713180 32 H 6.755623 7.923698 7.023936 8.783327 7.094314 33 H 5.676682 7.568543 7.155102 11.184368 8.004410 34 H 2.414852 4.134608 3.110745 7.021577 3.707933 35 H 2.121253 4.272885 4.332408 9.781423 5.694135 36 H 3.491594 1.081040 2.215352 6.611485 2.942022 37 H 4.823802 2.747357 2.727557 4.584770 2.162968 38 H 6.862283 5.078102 4.648250 2.672853 3.409013 39 H 6.175664 5.881853 4.631205 2.673254 3.409604 40 H 3.767310 4.026168 2.681234 4.593675 2.152792 41 H 4.888216 7.110605 6.236702 9.649253 6.840610 42 H 7.645012 10.049299 9.604518 13.825865 10.568159 43 H 6.510955 8.766918 8.639553 13.541969 9.826064 44 H 3.360897 5.084495 4.954054 9.797286 6.062569 45 H 2.558088 3.874966 3.484918 8.041274 4.412888 46 H 2.755889 4.796404 4.169599 8.521620 5.052101 47 H 2.701643 4.528640 4.419732 9.434503 5.596598 48 H 3.434729 5.725064 5.397183 10.192400 6.504019 21 22 23 24 25 21 C 0.000000 22 C 1.385866 0.000000 23 C 2.411267 1.402907 0.000000 24 C 2.793087 2.430846 1.402051 0.000000 25 C 2.418375 2.792749 2.411019 1.386642 0.000000 26 C 7.967962 8.999685 8.949767 7.850102 6.650213 27 C 8.627596 9.521473 9.270069 8.058839 6.990244 28 C 10.013887 10.905827 10.629131 9.397228 8.355675 29 C 10.780260 11.773191 11.623290 10.445402 9.320674 30 C 10.266887 11.362995 11.377097 10.292060 9.074473 31 C 8.911220 10.033910 10.110729 9.076994 7.824559 32 H 7.852667 8.282295 8.004625 7.255058 6.769860 33 H 9.009302 9.965260 10.022622 9.130585 8.083412 34 H 5.031059 5.921425 5.768769 4.661675 3.471667 35 H 6.797362 8.063593 8.383791 7.524835 6.151714 36 H 2.940548 4.261721 5.278567 5.289411 4.289563 37 H 1.085488 2.135703 3.391090 3.878336 3.406195 38 H 2.149679 1.085117 2.159414 3.412704 3.877823 39 H 3.878289 3.412977 2.158759 1.085222 2.150609 40 H 3.399853 3.877423 3.396049 2.145086 1.084713 41 H 8.175326 8.953005 8.569818 7.307318 6.342226 42 H 11.858842 12.839342 12.659991 11.462324 10.361108 43 H 11.002312 12.151213 12.248210 11.208397 9.957361 44 H 7.007763 8.162352 8.482770 7.724405 6.496353 45 H 5.331585 6.428648 6.736617 6.038718 4.858399 46 H 6.416339 7.395903 7.258910 6.092698 4.864879 47 H 6.810420 7.960363 8.093404 7.111527 5.799264 48 H 7.818804 8.911833 8.891524 7.767497 6.490824 26 27 28 29 30 26 C 0.000000 27 C 1.394704 0.000000 28 C 2.409010 1.387502 0.000000 29 C 2.827261 2.431588 1.387708 0.000000 30 C 2.444973 2.789198 2.385320 1.391944 0.000000 31 C 1.396716 2.382873 2.726833 2.397779 1.386457 32 H 5.512783 5.421652 6.199061 6.982827 7.053981 33 H 3.022523 3.498786 3.866111 3.850950 3.411733 34 H 3.192611 3.611982 4.998653 5.878676 5.632158 35 H 2.760886 4.046392 5.007587 5.061494 4.101999 36 H 7.273241 8.290823 9.587695 10.020021 9.200949 37 H 8.271831 9.073534 10.446806 11.098986 10.460598 38 H 9.975220 10.540529 11.925818 12.764318 12.309708 39 H 8.076248 8.098604 9.381199 10.521942 10.511437 40 H 5.841147 6.068399 7.411795 8.423656 8.266538 41 H 2.147080 1.082956 2.149530 3.407614 3.872066 42 H 3.911687 3.408443 2.150035 1.084628 2.165452 43 H 3.413161 3.873605 3.383533 2.165564 1.084929 44 H 2.738218 3.976876 4.906862 4.958547 4.028314 45 H 3.453078 4.465942 5.684633 6.108495 5.412692 46 H 3.329087 3.682596 4.783920 5.490864 5.258958 47 H 4.010048 4.747701 5.679124 6.004238 5.437461 48 H 2.666307 3.206720 3.966587 4.285172 3.889618 31 32 33 34 35 31 C 0.000000 32 H 6.368024 0.000000 33 H 2.961511 4.162836 0.000000 34 H 4.428512 4.979166 4.927281 0.000000 35 H 2.822510 7.099903 4.714748 3.479406 0.000000 36 H 7.831007 8.729419 8.494845 5.174516 5.219952 37 H 9.081114 8.314053 9.185339 5.559889 6.814203 38 H 10.965867 9.030801 10.802223 6.943733 8.936162 39 H 9.375141 7.307340 9.409916 4.961677 8.061389 40 H 7.074919 6.423761 7.506793 2.703562 5.605016 41 H 3.371255 5.067405 4.083277 3.175438 4.529327 42 H 3.392124 7.740878 4.613447 6.934019 6.070735 43 H 2.137653 7.857388 3.937486 6.552934 4.573392 44 H 2.794553 5.163061 2.687941 3.640698 2.565470 45 H 4.095002 4.611656 3.794939 2.550970 3.053994 46 H 4.261574 7.308466 6.151106 2.617208 3.063737 47 H 4.437384 8.529271 6.744280 3.864274 2.518941 48 H 3.083756 7.768594 5.618211 3.719816 2.482435 36 37 38 39 40 36 H 0.000000 37 H 2.326362 0.000000 38 H 4.727712 2.463014 0.000000 39 H 6.303038 4.963503 4.307107 0.000000 40 H 4.756120 4.301836 4.962515 2.478010 0.000000 41 H 8.185974 8.732669 9.993187 7.245179 5.378169 42 H 11.088055 12.183489 13.834933 11.496683 9.444478 43 H 9.716402 11.112720 13.067106 11.479621 9.189696 44 H 5.971545 7.010474 8.963322 8.250750 6.073069 45 H 4.774837 5.425711 7.240882 6.623471 4.571728 46 H 5.812093 6.861727 8.426962 6.312776 3.971054 47 H 5.427810 7.010285 8.900320 7.517639 5.118574 48 H 6.729689 8.111371 9.908672 8.021989 5.637701 41 42 43 44 45 41 H 0.000000 42 H 4.293517 0.000000 43 H 4.956542 2.523579 0.000000 44 H 4.465276 5.955129 4.506740 0.000000 45 H 4.540941 7.164134 6.065961 1.773647 0.000000 46 H 3.519259 6.454835 6.094941 4.758217 4.398566 47 H 4.913936 6.927613 6.019719 4.912994 4.843378 48 H 3.560777 5.190001 4.590793 4.421178 4.745232 46 47 48 46 H 0.000000 47 H 1.776184 0.000000 48 H 1.774089 1.773459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327714 0.0737766 0.0661689 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9614072324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9070006633 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.008445 0.001152 0.000322 Rot= 1.000000 0.000000 -0.000069 0.000212 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3319. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2357 79. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26310733 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000046084 -0.000083386 0.000004959 2 9 -0.000008746 -0.000060579 -0.000033103 3 9 0.000026464 -0.000006240 0.000002811 4 8 0.000052356 -0.000038001 0.000101290 5 7 0.000240611 0.000065073 0.000037222 6 7 -0.000035954 -0.000115554 0.000066442 7 7 0.000032301 0.000099777 -0.000107673 8 7 0.000110948 -0.000083976 -0.000027286 9 7 0.000232640 -0.000145343 -0.000129041 10 6 -0.000182046 -0.000024764 -0.000019284 11 6 0.000060886 0.000068528 -0.000021185 12 6 -0.000074803 0.000067972 0.000103009 13 6 0.000074375 -0.000008474 0.000002054 14 6 -0.000202222 -0.000049767 -0.000054021 15 6 0.000033041 0.000000841 -0.000036426 16 6 0.000012747 0.000134821 0.000066996 17 6 0.000002122 0.000091753 0.000022816 18 6 -0.000062192 -0.000004776 -0.000080363 19 6 -0.000457302 0.000284051 0.000315316 20 6 -0.000043190 0.000002955 -0.000017805 21 6 -0.000027167 0.000021052 0.000100597 22 6 -0.000050796 0.000002919 0.000165588 23 6 0.000217176 -0.000118115 -0.000260651 24 6 0.000036804 -0.000008011 -0.000076427 25 6 0.000115187 -0.000039703 -0.000062590 26 6 -0.000028485 0.000052840 0.000024659 27 6 -0.000024636 0.000001996 -0.000031325 28 6 0.000059708 -0.000025337 -0.000014681 29 6 -0.000087969 0.000037296 0.000054233 30 6 -0.000008099 0.000024915 -0.000042438 31 6 0.000013713 -0.000067763 -0.000011109 32 1 -0.000021444 -0.000008959 0.000000131 33 1 0.000000581 -0.000001432 0.000034597 34 1 0.000010956 0.000007561 -0.000040708 35 1 -0.000008638 -0.000057089 0.000007204 36 1 -0.000010108 0.000002720 0.000003616 37 1 0.000021372 -0.000024484 0.000012093 38 1 -0.000032931 0.000011192 -0.000003588 39 1 -0.000001339 0.000001417 -0.000032780 40 1 0.000008326 -0.000003585 0.000009147 41 1 0.000008893 -0.000015088 -0.000008476 42 1 -0.000001813 0.000005801 -0.000015120 43 1 0.000015268 -0.000001675 -0.000004791 44 1 0.000046424 -0.000059706 0.000068321 45 1 -0.000029671 0.000038670 -0.000053112 46 1 -0.000009090 -0.000025734 -0.000009614 47 1 0.000024496 0.000040789 -0.000001998 48 1 -0.000002671 0.000012602 -0.000007505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457302 RMS 0.000085579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000589380 RMS 0.000056751 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= 5.24D-07 DEPred=-3.64D-06 R=-1.44D-01 Trust test=-1.44D-01 RLast= 2.28D-02 DXMaxT set to 6.31D-02 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00217 0.00304 0.00347 0.00792 0.00935 Eigenvalues --- 0.01132 0.01205 0.01291 0.01592 0.01649 Eigenvalues --- 0.01726 0.01800 0.01816 0.02031 0.02067 Eigenvalues --- 0.02071 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 0.02245 Eigenvalues --- 0.02266 0.02315 0.02370 0.02466 0.02518 Eigenvalues --- 0.02541 0.03109 0.04508 0.04562 0.05049 Eigenvalues --- 0.05437 0.05524 0.05610 0.05635 0.05922 Eigenvalues --- 0.06790 0.07203 0.08252 0.09405 0.12589 Eigenvalues --- 0.15558 0.15954 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16032 0.16104 0.16302 0.17688 Eigenvalues --- 0.18679 0.19581 0.20981 0.21921 0.22008 Eigenvalues --- 0.22397 0.22863 0.23198 0.23488 0.23645 Eigenvalues --- 0.23909 0.24351 0.24589 0.24872 0.24989 Eigenvalues --- 0.24998 0.25002 0.25391 0.25632 0.25777 Eigenvalues --- 0.26639 0.28195 0.29158 0.30153 0.30497 Eigenvalues --- 0.30813 0.32984 0.33517 0.34439 0.34459 Eigenvalues --- 0.34560 0.34595 0.34835 0.34939 0.35288 Eigenvalues --- 0.35357 0.35370 0.35395 0.35425 0.35448 Eigenvalues --- 0.35645 0.35883 0.35913 0.36041 0.36242 Eigenvalues --- 0.39135 0.41126 0.41503 0.41713 0.42328 Eigenvalues --- 0.43026 0.43398 0.44396 0.45361 0.46552 Eigenvalues --- 0.46656 0.46762 0.46864 0.46941 0.47544 Eigenvalues --- 0.47771 0.47870 0.48894 0.49761 0.52162 Eigenvalues --- 0.52752 0.53892 0.54293 0.56078 0.59560 Eigenvalues --- 0.63977 0.64687 1.26252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.11219129D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.55530 0.67565 0.03769 -0.11995 -0.05159 RFO-DIIS coefs: -0.03921 -0.02415 -0.03375 Iteration 1 RMS(Cart)= 0.00227831 RMS(Int)= 0.00000431 Iteration 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27942 0.00003 -0.00035 0.00029 -0.00006 3.27936 R2 3.24103 -0.00004 0.00010 -0.00017 -0.00007 3.24096 R3 2.56205 -0.00002 0.00002 -0.00006 -0.00004 2.56201 R4 2.54396 0.00002 0.00010 -0.00000 0.00009 2.54405 R5 2.65482 0.00008 0.00003 0.00011 0.00014 2.65496 R6 1.84962 -0.00004 0.00017 -0.00012 0.00005 1.84967 R7 2.54965 -0.00010 -0.00019 0.00012 -0.00008 2.54957 R8 2.54124 0.00008 0.00003 -0.00002 0.00001 2.54126 R9 2.72529 0.00013 -0.00016 0.00035 0.00019 2.72548 R10 2.49746 -0.00002 0.00001 -0.00000 0.00001 2.49747 R11 2.56638 0.00007 -0.00007 0.00011 0.00004 2.56642 R12 2.49813 -0.00006 -0.00019 0.00021 0.00002 2.49815 R13 2.46450 0.00005 -0.00000 0.00007 0.00007 2.46457 R14 2.60055 -0.00000 -0.00008 0.00008 -0.00000 2.60055 R15 2.19823 0.00014 -0.00007 0.00011 0.00005 2.19828 R16 2.04405 -0.00002 -0.00007 0.00005 -0.00001 2.04404 R17 2.04221 -0.00003 0.00004 -0.00007 -0.00003 2.04218 R18 2.93672 0.00015 -0.00045 0.00063 0.00019 2.93690 R19 2.06096 -0.00009 0.00012 -0.00021 -0.00009 2.06087 R20 2.06205 -0.00006 0.00015 -0.00021 -0.00007 2.06199 R21 2.95269 0.00013 -0.00073 0.00093 0.00020 2.95289 R22 2.87270 0.00005 -0.00022 0.00030 0.00008 2.87278 R23 2.89703 0.00000 0.00001 0.00001 0.00002 2.89705 R24 2.83819 -0.00000 -0.00042 0.00042 0.00001 2.83819 R25 2.06579 -0.00003 0.00016 -0.00022 -0.00006 2.06573 R26 2.06433 0.00000 0.00000 0.00001 0.00001 2.06434 R27 2.06549 -0.00004 0.00013 -0.00018 -0.00006 2.06543 R28 2.06565 0.00001 -0.00008 0.00009 0.00001 2.06567 R29 2.59177 0.00003 0.00004 -0.00002 0.00002 2.59179 R30 2.04287 0.00001 -0.00005 0.00006 0.00002 2.04289 R31 2.77170 0.00003 0.00002 -0.00001 0.00001 2.77172 R32 2.70063 -0.00010 0.00021 -0.00031 -0.00010 2.70053 R33 2.65138 0.00012 -0.00022 0.00034 0.00011 2.65150 R34 2.65090 0.00013 -0.00032 0.00044 0.00013 2.65103 R35 2.61891 -0.00003 0.00013 -0.00016 -0.00003 2.61888 R36 2.05127 -0.00002 0.00003 -0.00006 -0.00003 2.05125 R37 2.65111 0.00010 -0.00031 0.00042 0.00011 2.65122 R38 2.05057 0.00000 -0.00003 0.00003 0.00000 2.05058 R39 2.64949 0.00009 -0.00016 0.00025 0.00009 2.64958 R40 2.62037 -0.00003 0.00016 -0.00019 -0.00003 2.62034 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 2.63561 0.00004 -0.00012 0.00015 0.00002 2.63563 R44 2.63941 -0.00002 0.00005 -0.00005 0.00000 2.63941 R45 2.62200 0.00002 -0.00010 0.00011 0.00001 2.62201 R46 2.04649 0.00001 -0.00001 0.00002 0.00001 2.04650 R47 2.62239 0.00006 -0.00014 0.00018 0.00003 2.62242 R48 2.63039 -0.00005 0.00009 -0.00012 -0.00003 2.63036 R49 2.04965 0.00002 -0.00004 0.00006 0.00001 2.04966 R50 2.62002 0.00001 -0.00003 0.00003 0.00001 2.62003 R51 2.05022 -0.00001 0.00002 -0.00003 -0.00001 2.05021 A1 1.56440 -0.00001 -0.00020 0.00020 0.00000 1.56440 A2 1.85051 0.00001 0.00045 -0.00042 0.00004 1.85055 A3 1.91538 0.00008 0.00038 -0.00026 0.00011 1.91549 A4 2.11219 -0.00011 0.00006 -0.00004 0.00001 2.11220 A5 2.25146 0.00003 -0.00037 0.00029 -0.00008 2.25138 A6 1.78663 -0.00012 -0.00071 0.00054 -0.00017 1.78646 A7 1.78476 -0.00011 -0.00050 0.00034 -0.00017 1.78459 A8 1.96158 -0.00008 0.00006 -0.00020 -0.00014 1.96145 A9 2.01041 0.00014 0.00076 -0.00056 0.00020 2.01061 A10 2.12165 -0.00008 -0.00039 0.00025 -0.00014 2.12151 A11 2.15109 -0.00006 -0.00037 0.00031 -0.00006 2.15103 A12 1.92755 0.00001 0.00008 -0.00006 0.00002 1.92757 A13 2.14406 -0.00002 0.00027 -0.00028 -0.00002 2.14405 A14 2.21154 0.00000 -0.00034 0.00033 -0.00001 2.21154 A15 1.94252 -0.00000 0.00031 -0.00021 0.00010 1.94262 A16 1.90298 0.00001 -0.00048 0.00051 0.00003 1.90301 A17 1.86580 -0.00000 -0.00013 0.00015 0.00003 1.86583 A18 1.93467 0.00003 0.00007 0.00009 0.00017 1.93484 A19 1.91778 -0.00001 -0.00019 0.00004 -0.00015 1.91763 A20 1.89832 -0.00003 0.00041 -0.00060 -0.00019 1.89813 A21 1.91685 -0.00009 -0.00039 0.00022 -0.00017 1.91668 A22 1.93035 0.00005 -0.00016 0.00025 0.00009 1.93044 A23 1.87326 0.00003 0.00026 -0.00021 0.00005 1.87332 A24 1.91036 0.00005 -0.00018 0.00026 0.00007 1.91043 A25 1.90228 0.00008 0.00053 -0.00033 0.00020 1.90249 A26 1.93028 -0.00012 -0.00004 -0.00021 -0.00025 1.93003 A27 1.93987 -0.00003 0.00032 -0.00035 -0.00003 1.93984 A28 1.91488 -0.00006 -0.00059 0.00045 -0.00014 1.91474 A29 1.88952 0.00004 -0.00012 0.00027 0.00015 1.88966 A30 1.91326 0.00009 -0.00059 0.00078 0.00019 1.91345 A31 1.90970 -0.00004 0.00045 -0.00058 -0.00013 1.90957 A32 1.89595 -0.00001 0.00056 -0.00059 -0.00003 1.89592 A33 1.92071 0.00005 -0.00006 0.00023 0.00016 1.92087 A34 1.92931 -0.00004 0.00018 -0.00033 -0.00014 1.92916 A35 1.92847 -0.00002 -0.00001 0.00000 -0.00001 1.92846 A36 1.89771 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A73 2.07682 0.00003 -0.00010 0.00014 0.00004 2.07686 A74 2.13576 -0.00003 0.00016 -0.00016 -0.00000 2.13576 A75 2.06326 0.00002 -0.00011 0.00011 0.00000 2.06326 A76 2.10029 -0.00000 0.00009 -0.00005 0.00004 2.10033 A77 2.11964 -0.00001 0.00002 -0.00006 -0.00004 2.11959 A78 2.08238 -0.00002 0.00006 -0.00009 -0.00002 2.08236 A79 2.11940 -0.00000 -0.00000 -0.00003 -0.00003 2.11937 A80 2.08140 0.00002 -0.00006 0.00011 0.00006 2.08146 A81 2.08337 -0.00002 0.00011 -0.00015 -0.00003 2.08334 A82 2.05441 -0.00002 0.00002 -0.00005 -0.00003 2.05438 A83 2.14535 0.00004 -0.00013 0.00019 0.00006 2.14541 A84 3.13479 0.00059 0.00470 0.00280 0.00750 3.14229 A85 3.14115 0.00007 0.00074 -0.00004 0.00070 3.14185 D1 -0.00029 0.00005 0.00142 -0.00172 -0.00030 -0.00058 D2 3.13942 0.00003 0.00014 -0.00011 0.00003 3.13944 D3 0.00855 -0.00005 -0.00161 0.00190 0.00028 0.00883 D4 -3.10943 -0.00001 -0.00062 0.00076 0.00014 -3.10929 D5 1.27952 -0.00001 0.00137 -0.00003 0.00133 1.28085 D6 -0.83086 -0.00004 0.00195 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D25 3.14035 -0.00001 0.00019 -0.00042 -0.00023 3.14012 D26 -0.00814 -0.00003 -0.00081 0.00103 0.00022 -0.00792 D27 3.13533 -0.00001 0.00046 -0.00057 -0.00010 3.13523 D28 0.01512 -0.00001 -0.00049 0.00049 0.00001 0.01513 D29 -3.13825 0.00000 0.00006 -0.00016 -0.00011 -3.13836 D30 0.94158 -0.00002 -0.00019 -0.00037 -0.00056 0.94102 D31 3.06397 0.00002 -0.00075 0.00025 -0.00051 3.06346 D32 -1.10607 -0.00006 -0.00059 -0.00006 -0.00065 -1.10671 D33 3.06274 0.00002 -0.00054 0.00021 -0.00033 3.06240 D34 -1.09806 0.00005 -0.00110 0.00082 -0.00028 -1.09834 D35 1.01509 -0.00002 -0.00094 0.00052 -0.00042 1.01467 D36 -1.12170 -0.00001 -0.00011 -0.00045 -0.00056 -1.12226 D37 1.00069 0.00003 -0.00067 0.00016 -0.00051 1.00019 D38 3.11385 -0.00004 -0.00050 -0.00014 -0.00065 3.11320 D39 -1.03945 -0.00005 -0.00027 -0.00046 -0.00074 -1.04019 D40 1.07946 0.00000 -0.00121 0.00059 -0.00062 1.07884 D41 -3.13731 -0.00002 -0.00094 0.00029 -0.00065 -3.13796 D42 3.12949 -0.00000 0.00044 -0.00107 -0.00063 3.12886 D43 -1.03479 0.00005 -0.00050 -0.00001 -0.00051 -1.03530 D44 1.03164 0.00003 -0.00023 -0.00031 -0.00054 1.03109 D45 1.03339 -0.00006 -0.00008 -0.00069 -0.00077 1.03261 D46 -3.13089 -0.00000 -0.00102 0.00036 -0.00065 -3.13154 D47 -1.06447 -0.00002 -0.00074 0.00006 -0.00068 -1.06515 D48 -0.03265 -0.00002 -0.00136 -0.00057 -0.00193 -0.03458 D49 -3.13451 -0.00005 -0.00121 -0.00141 -0.00262 -3.13712 D50 2.04243 -0.00006 -0.00139 -0.00060 -0.00199 2.04044 D51 -1.05943 -0.00009 -0.00124 -0.00144 -0.00268 -1.06211 D52 -2.13982 -0.00002 -0.00131 -0.00062 -0.00193 -2.14175 D53 1.04151 -0.00006 -0.00115 -0.00146 -0.00261 1.03889 D54 1.00433 -0.00001 -0.00111 0.00151 0.00040 1.00473 D55 3.10078 -0.00000 -0.00115 0.00154 0.00039 3.10117 D56 -1.08737 -0.00002 -0.00097 0.00122 0.00025 -1.08712 D57 -1.11553 0.00002 -0.00017 0.00065 0.00048 -1.11505 D58 0.98093 0.00003 -0.00021 0.00067 0.00046 0.98139 D59 3.07596 0.00001 -0.00004 0.00035 0.00032 3.07628 D60 3.09018 0.00001 -0.00077 0.00125 0.00048 3.09067 D61 -1.09655 0.00001 -0.00081 0.00128 0.00047 -1.09608 D62 0.99849 -0.00001 -0.00064 0.00096 0.00032 0.99881 D63 2.34242 0.00001 0.00068 -0.00149 -0.00080 2.34161 D64 -0.80124 -0.00001 -0.00071 0.00027 -0.00045 -0.80169 D65 -1.80595 -0.00000 0.00030 -0.00112 -0.00081 -1.80676 D66 1.33358 -0.00002 -0.00109 0.00063 -0.00046 1.33312 D67 0.27998 -0.00000 0.00084 -0.00172 -0.00088 0.27910 D68 -2.86367 -0.00002 -0.00056 0.00003 -0.00053 -2.86420 D69 -0.01502 0.00004 0.00154 -0.00177 -0.00023 -0.01525 D70 3.13935 0.00003 0.00095 -0.00106 -0.00011 3.13925 D71 3.10055 0.00000 0.00044 -0.00052 -0.00008 3.10047 D72 -0.02827 -0.00001 -0.00015 0.00020 0.00005 -0.02822 D73 2.85212 0.00000 -0.00033 0.00075 0.00042 2.85254 D74 -0.28743 0.00000 -0.00038 0.00084 0.00046 -0.28697 D75 -0.30286 0.00001 0.00029 0.00000 0.00029 -0.30257 D76 2.84077 0.00001 0.00024 0.00010 0.00034 2.84110 D77 3.13277 0.00000 0.00005 -0.00003 0.00002 3.13279 D78 -0.02894 0.00001 -0.00011 0.00027 0.00016 -0.02878 D79 -0.01084 -0.00000 0.00011 -0.00013 -0.00003 -0.01087 D80 3.11064 0.00000 -0.00006 0.00017 0.00011 3.11075 D81 -3.13615 -0.00000 -0.00002 -0.00002 -0.00004 -3.13619 D82 -0.00334 -0.00000 0.00001 -0.00005 -0.00004 -0.00337 D83 0.00744 0.00000 -0.00007 0.00007 0.00000 0.00744 D84 3.14025 0.00000 -0.00004 0.00005 0.00001 3.14026 D85 0.00683 0.00000 -0.00007 0.00012 0.00005 0.00688 D86 3.13829 0.00000 -0.00015 0.00023 0.00008 3.13836 D87 -3.11486 -0.00000 0.00010 -0.00019 -0.00009 -3.11495 D88 0.01659 -0.00000 0.00002 -0.00008 -0.00006 0.01653 D89 3.13848 -0.00000 -0.00014 0.00009 -0.00004 3.13844 D90 0.00067 -0.00000 -0.00001 -0.00004 -0.00005 0.00062 D91 0.00697 -0.00000 -0.00005 -0.00001 -0.00007 0.00691 D92 -3.13084 -0.00000 0.00007 -0.00015 -0.00008 -3.13091 D93 3.14136 0.00000 0.00017 -0.00015 0.00002 3.14138 D94 0.00353 0.00000 0.00007 -0.00002 0.00005 0.00358 D95 -0.00402 0.00000 0.00005 -0.00002 0.00003 -0.00399 D96 3.14134 0.00000 -0.00006 0.00011 0.00006 3.14140 D97 -0.00009 -0.00000 -0.00001 0.00000 -0.00001 -0.00010 D98 -3.13285 -0.00000 -0.00004 0.00003 -0.00001 -3.13286 D99 3.13771 -0.00000 0.00010 -0.00013 -0.00003 3.13767 D100 0.00495 -0.00000 0.00006 -0.00010 -0.00004 0.00491 D101 -3.10349 0.00000 0.00001 -0.00015 -0.00015 -3.10364 D102 0.03207 -0.00001 -0.00008 -0.00010 -0.00018 0.03189 D103 0.00038 0.00003 -0.00014 0.00065 0.00050 0.00089 D104 3.13594 0.00002 -0.00022 0.00069 0.00047 3.13641 D105 -0.02786 -0.00002 -0.00049 0.00055 0.00006 -0.02780 D106 3.10230 0.00000 0.00022 -0.00005 0.00018 3.10248 D107 -3.13088 -0.00006 -0.00034 -0.00027 -0.00061 -3.13149 D108 -0.00072 -0.00003 0.00038 -0.00087 -0.00049 -0.00121 D109 3.13952 -0.00001 0.00009 -0.00030 -0.00021 3.13931 D110 0.00037 -0.00001 -0.00017 -0.00003 -0.00020 0.00017 D111 0.00401 -0.00000 0.00017 -0.00035 -0.00018 0.00384 D112 -3.13514 -0.00000 -0.00008 -0.00008 -0.00016 -3.13530 D113 -3.13995 -0.00001 -0.00001 -0.00013 -0.00014 -3.14009 D114 0.00086 0.00000 -0.00009 0.00016 0.00007 0.00093 D115 -0.00080 -0.00001 0.00024 -0.00040 -0.00016 -0.00096 D116 3.14000 0.00000 0.00017 -0.00011 0.00006 3.14006 D117 0.00047 0.00001 -0.00001 0.00019 0.00018 0.00065 D118 3.14102 0.00002 0.00004 0.00018 0.00022 3.14124 D119 -3.14033 -0.00000 0.00006 -0.00010 -0.00004 -3.14036 D120 0.00023 0.00000 0.00011 -0.00011 0.00000 0.00023 D121 3.13064 0.00003 0.00040 -0.00013 0.00026 3.13090 D122 0.00029 0.00001 -0.00031 0.00045 0.00015 0.00044 D123 -0.00994 0.00003 0.00035 -0.00012 0.00023 -0.00972 D124 -3.14029 0.00000 -0.00035 0.00046 0.00011 -3.14018 Item Value Threshold Converged? Maximum Force 0.000589 0.000002 NO RMS Force 0.000057 0.000001 NO Maximum Displacement 0.015203 0.000006 NO RMS Displacement 0.002279 0.000004 NO Predicted change in Energy=-3.321213D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997228 7.979470 6.703987 2 9 0 -2.015875 10.797766 2.824514 3 9 0 2.460315 9.476863 0.051812 4 8 0 1.048436 8.394293 4.505126 5 7 0 1.084710 11.157043 5.098126 6 7 0 2.106289 10.872271 5.932127 7 7 0 2.708357 12.481551 4.459989 8 7 0 -0.529440 7.363401 6.476127 9 7 0 3.817827 4.271269 11.912983 10 6 0 3.052408 11.693388 5.511104 11 6 0 1.461775 12.108817 4.226135 12 6 0 -0.144422 10.403894 5.144160 13 6 0 -0.084896 9.167989 4.203758 14 6 0 -1.388360 8.322732 4.371804 15 6 0 -1.378169 7.100673 3.446212 16 6 0 -1.520341 7.873750 5.798940 17 6 0 -2.203010 7.291321 8.059364 18 6 0 -0.888566 7.035036 7.763371 19 6 0 3.018039 4.742240 11.211740 20 6 0 0.112070 6.451819 8.663304 21 6 0 -0.089812 6.418684 10.051421 22 6 0 0.857858 5.855768 10.891436 23 6 0 2.035955 5.320349 10.349469 24 6 0 2.253482 5.355444 8.964795 25 6 0 1.296284 5.917629 8.133864 26 6 0 0.061237 9.645146 2.767791 27 6 0 1.201544 9.324010 2.031715 28 6 0 1.347776 9.801094 0.737039 29 6 0 0.391264 10.600570 0.127363 30 6 0 -0.751821 10.927332 0.851274 31 6 0 -0.895887 10.449169 2.144671 32 1 0 4.023770 11.728507 5.985663 33 1 0 0.804957 12.495080 3.459811 34 1 0 0.850925 7.943830 5.351370 35 1 0 -2.243001 8.958120 4.125193 36 1 0 -2.741546 7.095975 8.976144 37 1 0 -0.986272 6.852497 10.483182 38 1 0 0.698046 5.835455 11.964530 39 1 0 3.166255 4.940304 8.549791 40 1 0 1.456045 5.939962 7.061215 41 1 0 1.970758 8.706800 2.479116 42 1 0 0.540080 10.956620 -0.886301 43 1 0 -1.532500 11.549046 0.425749 44 1 0 -0.973191 11.058749 4.872791 45 1 0 -0.278382 10.078057 6.176880 46 1 0 -0.499176 6.484521 3.648853 47 1 0 -2.274654 6.494936 3.601145 48 1 0 -1.349268 7.413775 2.399307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.894502 0.000000 3 F 8.733750 5.428530 0.000000 4 O 4.623252 4.241596 4.795557 0.000000 5 N 5.416455 3.861608 5.493685 2.825908 0.000000 6 N 5.916921 5.162852 6.053974 3.048895 1.349176 7 N 7.606442 5.275251 5.340571 4.411695 2.190381 8 N 2.553711 5.228635 7.394402 2.727137 4.346963 9 N 9.345019 12.618538 13.024148 8.918811 10.066086 10 C 7.198212 5.805807 5.921776 3.988976 2.080878 11 C 6.563076 3.972082 5.034802 3.747849 1.344775 12 C 4.055785 3.006364 5.794484 2.422761 1.442262 13 C 4.018134 2.878743 4.879770 1.404945 2.474714 14 C 2.854009 2.985578 5.899716 2.441489 3.831050 15 C 3.742557 3.802850 5.648202 2.946720 5.024812 16 C 1.735362 4.200313 7.172522 2.922932 4.249406 17 C 1.715045 6.303478 9.520719 4.941766 5.875530 18 C 2.541792 6.310409 8.754751 4.026874 5.290397 19 C 8.184310 11.504574 12.135555 7.886411 9.069935 20 C 3.979997 7.583328 9.424592 4.684060 5.982947 21 C 4.700471 8.666847 10.763261 5.996667 6.954616 22 C 6.075074 9.887209 11.540262 6.874982 7.856044 23 C 6.759689 10.151077 11.112985 6.676876 7.908759 24 C 6.290208 9.249287 9.821921 5.529501 7.069350 25 C 4.972924 7.935699 8.907451 4.400344 6.059037 26 C 5.255694 2.376161 3.627732 2.357441 2.960370 27 C 6.423986 3.626605 2.351146 2.646805 3.574428 28 C 7.602753 4.082286 1.346256 4.033259 4.574591 29 C 7.848823 3.620473 2.355716 4.946144 5.049655 30 C 6.927192 2.346976 3.613975 4.796650 4.632642 31 C 5.594856 1.355758 4.073024 3.684380 3.625844 32 H 7.991601 6.880149 6.536427 4.707610 3.122877 33 H 6.735876 3.352845 4.843996 4.238918 2.133701 34 H 4.079109 4.769538 5.746794 0.978803 3.231644 35 H 2.859509 2.264431 6.243614 3.360924 4.105548 36 H 2.451251 7.216121 10.600551 6.003298 6.794964 37 H 4.426774 8.676429 11.295120 6.500333 7.198397 38 H 6.776810 10.748477 12.580870 7.893866 8.695764 39 H 7.115620 9.692426 9.658901 5.724903 7.409094 40 H 4.911094 7.321347 7.915173 3.566998 5.586550 41 H 6.561968 4.514939 2.593158 2.247900 3.694318 42 H 8.887544 4.508690 2.599431 5.990946 6.012500 43 H 7.369096 2.559717 4.514016 5.766716 5.369782 44 H 4.114847 2.313167 6.126432 3.364741 2.072533 45 H 3.474772 3.843854 6.736346 2.718505 2.045957 46 H 4.220069 4.645858 5.536371 2.602986 5.142135 47 H 3.514766 4.380007 6.626431 3.932895 5.938142 48 H 4.643926 3.475134 4.927473 3.338394 5.217272 6 7 8 9 10 6 N 0.000000 7 N 2.262622 0.000000 8 N 4.422123 6.383071 0.000000 9 N 9.070459 11.143912 7.617048 0.000000 10 C 1.321603 1.358093 5.701727 9.831468 0.000000 11 C 2.203374 1.321963 5.616615 11.227901 2.086586 12 C 2.430220 3.594871 3.341702 9.956178 3.466578 13 C 3.270035 4.341383 2.935612 9.931831 4.234321 14 C 4.598623 5.838377 2.467030 10.019387 5.690321 15 C 5.704925 6.832370 3.157492 10.329091 6.707222 16 C 4.707581 6.395820 1.304195 8.880058 5.965109 17 C 5.993196 8.000970 2.304923 7.760256 7.313771 18 C 5.200672 7.315375 1.376151 6.856225 6.504170 19 C 8.141429 10.275163 6.471562 1.163279 8.989821 20 C 5.565665 7.795269 2.454844 5.389606 6.786456 21 C 6.451812 8.709318 3.724041 4.831817 7.636133 22 C 7.163702 9.417476 4.867495 3.509361 8.236615 23 C 7.095188 9.296285 5.075243 2.592337 8.065890 24 C 6.297151 8.442842 4.239105 3.509192 7.261941 25 C 5.481991 7.653521 2.858604 4.832228 6.581962 26 C 3.962461 4.232726 4.393975 11.252780 4.546226 27 C 4.292888 4.258763 5.156849 11.402394 4.598456 28 C 5.358331 4.785017 6.511791 12.711485 5.410938 29 C 6.058912 5.261050 7.185664 13.809498 6.104147 30 C 5.829828 5.235575 6.662584 13.694753 6.064076 31 C 4.851484 4.741502 5.330831 12.482206 5.335727 32 H 2.100652 2.150597 6.326644 9.528165 1.081657 33 H 3.230994 2.150225 6.100238 12.172287 3.146673 34 H 3.238670 4.983525 1.872802 8.083624 4.351003 35 H 5.083829 6.086264 3.317576 10.924737 6.119134 36 H 6.857693 8.893904 3.348882 7.722005 8.167778 37 H 6.814295 9.034124 4.065244 5.637946 8.029117 38 H 7.983892 10.223995 5.827855 3.490326 9.028017 39 H 6.569926 8.591075 4.881562 3.490446 7.406128 40 H 5.101502 7.150318 2.512103 5.648203 6.168722 41 H 4.078102 4.326274 4.902225 10.586947 4.391199 42 H 6.996506 5.967382 8.261988 14.807404 6.912410 43 H 6.634683 5.927016 7.425148 14.613301 6.848581 44 H 3.261927 3.968446 4.052554 10.889814 4.125004 45 H 2.525338 4.200608 2.742615 9.132393 3.761211 46 H 5.590540 6.849130 2.960883 9.582841 6.573738 47 H 6.617190 7.836298 3.473547 10.542755 7.684363 48 H 6.031823 6.811247 4.158741 11.273165 6.882814 11 12 13 14 15 11 C 0.000000 12 C 2.515830 0.000000 13 C 3.322824 1.554142 0.000000 14 C 4.741195 2.544632 1.562600 0.000000 15 C 5.809911 3.913621 2.553473 1.533053 0.000000 16 C 5.413180 2.953560 2.506025 1.501906 2.480562 17 C 7.164674 4.735431 4.782676 3.914788 4.690190 18 C 6.616600 4.331653 4.226845 3.662060 4.345329 19 C 10.270690 8.880935 8.850269 8.889375 9.229966 20 C 7.315175 5.298024 5.225315 4.916155 5.464419 21 C 8.289691 6.321874 6.461723 6.129410 6.764152 22 C 9.159234 7.397378 7.522276 7.323729 7.872799 23 C 9.160142 7.595506 7.554608 7.514833 7.904477 24 C 8.287927 6.770084 6.532303 6.569884 6.832969 25 C 7.323151 5.580370 5.283770 5.210079 5.525068 26 C 3.187153 2.503023 1.520209 2.534357 3.001081 27 C 3.555045 3.558804 2.529237 3.631277 3.687675 28 C 4.184779 4.691774 3.804145 4.783671 4.697092 29 C 4.496747 5.049148 4.346954 5.135259 5.137600 30 C 4.205425 4.367126 3.844376 4.425297 4.665762 31 C 3.556049 3.092521 2.557141 3.118395 3.624780 32 H 3.131197 4.453824 5.158737 6.595073 7.552920 33 H 1.080676 2.848054 3.523468 4.801131 5.819437 34 H 4.357339 2.661872 1.921286 2.473361 3.051132 35 H 4.864406 2.744557 2.169709 1.093136 2.158485 36 H 8.084496 5.689594 5.841806 4.953382 5.695521 37 H 8.530678 6.467325 6.753159 6.298588 7.052243 38 H 9.991051 8.252141 8.482238 8.257670 8.858509 39 H 8.543233 7.239456 6.879776 7.045631 7.166973 40 H 6.789144 5.115006 4.578179 4.582703 4.737961 41 H 3.858089 3.802180 2.722646 3.874719 3.837998 42 H 5.321097 6.094301 5.431252 6.189015 6.108901 43 H 4.870519 5.049904 4.694501 5.099140 5.379129 44 H 2.729444 1.090566 2.193547 2.812320 4.226760 45 H 3.310217 1.091158 2.181484 2.751640 4.186992 46 H 5.984253 4.209902 2.771381 2.166178 1.092399 47 H 6.772530 4.711553 3.507620 2.172618 1.092981 48 H 5.769114 4.233991 2.816371 2.172205 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.432032 0.000000 18 C 2.227458 1.371516 0.000000 19 C 7.726684 6.610192 5.692954 0.000000 20 C 3.590437 2.535568 1.466729 4.226327 0.000000 21 C 4.716696 3.032390 2.500614 3.716927 1.403112 22 C 5.971733 4.410256 3.771665 2.451310 2.424056 23 C 6.314619 5.205587 4.263904 1.429059 2.797268 24 C 5.532291 4.942443 3.759909 2.451393 2.424578 25 C 4.148693 3.760005 2.481820 3.717432 1.402863 26 C 3.850597 6.218364 5.715822 10.202031 6.704997 27 C 4.868664 7.214940 6.516122 10.419458 7.308515 28 C 6.128915 8.516073 7.875383 11.751644 8.693117 29 C 6.576972 8.977641 8.524061 12.809503 9.494860 30 C 5.864673 8.202627 7.933836 12.641458 9.044575 31 C 4.514024 6.831118 6.574660 11.406121 7.712805 32 H 6.755086 7.922225 7.022817 8.782442 7.093277 33 H 5.677608 7.568545 7.155469 11.184661 8.004838 34 H 2.414153 4.133464 3.109580 7.020719 3.706873 35 H 2.121208 4.272882 4.332330 9.781172 5.694063 36 H 3.491547 1.081048 2.215415 6.611412 2.942096 37 H 4.823932 2.747347 2.727680 4.584592 2.163066 38 H 6.862243 5.077990 4.648232 2.672860 3.409012 39 H 6.175474 5.881905 4.631192 2.673419 3.409635 40 H 3.767194 4.026308 2.681308 4.593606 2.152894 41 H 4.889067 7.110773 6.236496 9.647448 6.839871 42 H 7.644728 10.049074 9.603993 13.824666 10.567468 43 H 6.509925 8.766407 8.638960 13.541698 9.825662 44 H 3.361747 5.085294 4.955086 9.798493 6.063792 45 H 2.558178 3.874770 3.485579 8.042832 4.414109 46 H 2.756014 4.796519 4.169407 8.520774 5.051674 47 H 2.701929 4.529358 4.420077 9.434283 5.596764 48 H 3.434872 5.725393 5.397117 10.191636 6.503732 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411236 1.402966 0.000000 24 C 2.793253 2.431057 1.402096 0.000000 25 C 2.418541 2.792892 2.410967 1.386624 0.000000 26 C 7.967693 8.999311 8.949035 7.849225 6.649395 27 C 8.626946 9.520582 9.268796 8.057523 6.989179 28 C 10.013245 10.904926 10.627770 9.395748 8.354458 29 C 10.779913 11.772685 11.622272 10.444108 9.319498 30 C 10.266882 11.362952 11.376540 10.291112 9.073476 31 C 8.911300 10.033985 10.110352 9.076268 7.823740 32 H 7.851507 8.281224 8.003668 7.254314 6.769065 33 H 9.009579 9.965557 10.022949 9.131126 8.083999 34 H 5.030063 5.920505 5.767837 4.660874 3.470750 35 H 6.797436 8.063619 8.383583 7.524585 6.151468 36 H 2.940516 4.261709 5.278578 5.289601 4.289755 37 H 1.085472 2.135639 3.391048 3.878488 3.406366 38 H 2.149619 1.085119 2.159573 3.412947 3.877969 39 H 3.878463 3.413221 2.158901 1.085230 2.150571 40 H 3.400026 3.877565 3.396002 2.145036 1.084711 41 H 8.174425 8.951763 8.568241 7.305857 6.341180 42 H 11.858473 12.838799 12.658899 11.460934 10.359858 43 H 11.002523 12.151454 12.247888 11.207571 9.956400 44 H 7.009191 8.163813 8.483996 7.725516 6.497401 45 H 5.332789 6.430070 6.738134 6.040354 4.859889 46 H 6.415979 7.395396 7.258129 6.091894 4.864192 47 H 6.810683 7.960497 8.093262 7.111343 5.799175 48 H 7.818650 8.911512 8.890852 7.766735 6.490188 26 27 28 29 30 26 C 0.000000 27 C 1.394717 0.000000 28 C 2.409037 1.387509 0.000000 29 C 2.827298 2.431608 1.387725 0.000000 30 C 2.445016 2.789214 2.385324 1.391928 0.000000 31 C 1.396717 2.382846 2.726802 2.397751 1.386459 32 H 5.513326 5.420357 6.198703 6.984771 7.057627 33 H 3.025580 3.500346 3.868552 3.855582 3.418458 34 H 3.192642 3.612193 4.998834 5.878759 5.632135 35 H 2.761169 4.047396 5.008381 5.061585 4.101215 36 H 7.273067 8.290789 9.587652 10.019860 9.200642 37 H 8.271845 9.073159 10.446498 11.099038 10.461019 38 H 9.974932 10.539655 11.924974 12.763971 12.309905 39 H 8.075160 8.097054 9.379406 10.520289 10.510138 40 H 5.840152 6.067324 7.410484 8.422193 8.265102 41 H 2.147114 1.082962 2.149516 3.407625 3.872088 42 H 3.911732 3.408485 2.150080 1.084635 2.165417 43 H 3.413208 3.873616 3.383523 2.165527 1.084923 44 H 2.738492 3.976242 4.906428 4.958906 4.029749 45 H 3.453207 4.465552 5.684450 6.108854 5.413639 46 H 3.328646 3.683786 4.784303 5.489593 5.256315 47 H 4.009325 4.748760 5.679418 6.002542 5.433870 48 H 2.665393 3.207922 3.966922 4.283321 3.885670 31 32 33 34 35 31 C 0.000000 32 H 6.371259 0.000000 33 H 2.967863 4.162730 0.000000 34 H 4.428431 4.979262 4.928893 0.000000 35 H 2.821421 7.099917 4.716235 3.479178 0.000000 36 H 7.830670 8.727704 8.494584 5.173364 5.219948 37 H 9.081575 8.312862 9.185586 5.558939 6.814473 38 H 10.966157 9.029692 10.802420 6.942802 8.936218 39 H 9.374122 7.306832 9.410541 4.961030 8.061015 40 H 7.073680 6.423182 7.507570 2.702819 5.604681 41 H 3.371254 5.063738 4.083126 3.175845 4.530838 42 H 3.392093 7.743113 4.617976 6.934123 6.070800 43 H 2.137685 7.862378 3.945151 6.552865 4.572045 44 H 2.796463 5.163010 2.687261 3.641313 2.565924 45 H 4.096065 4.611839 3.794481 2.551809 3.053426 46 H 4.258918 7.308701 6.153318 2.617427 3.063743 47 H 4.433766 8.529146 6.745792 3.864173 2.518512 48 H 3.079612 7.768423 5.620054 3.719743 2.482426 36 37 38 39 40 36 H 0.000000 37 H 2.326249 0.000000 38 H 4.727594 2.462862 0.000000 39 H 6.303238 4.963664 4.307412 0.000000 40 H 4.756373 4.302033 4.962658 2.477901 0.000000 41 H 8.186082 8.731984 9.991871 7.243535 5.377356 42 H 11.087897 12.183543 13.834563 11.494899 9.442927 43 H 9.716012 11.113411 13.067666 11.478407 9.188179 44 H 5.972283 7.012077 8.964853 8.251710 6.073909 45 H 4.774502 5.426748 7.242235 6.625160 4.573196 46 H 5.812240 6.861540 8.426453 6.311829 3.970347 47 H 5.428614 7.010722 8.900453 7.517279 5.118418 48 H 6.730098 8.111464 9.908384 8.021002 5.636959 41 42 43 44 45 41 H 0.000000 42 H 4.293549 0.000000 43 H 4.956560 2.523495 0.000000 44 H 4.464099 5.955465 4.508814 0.000000 45 H 4.540092 7.164515 6.067300 1.773461 0.000000 46 H 3.522411 6.453475 6.091434 4.758811 4.399225 47 H 4.916789 6.925786 6.014811 4.913174 4.843374 48 H 3.563826 5.188121 4.585735 4.421017 4.745024 46 47 48 46 H 0.000000 47 H 1.776150 0.000000 48 H 1.774130 1.773420 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326453 0.0737947 0.0661795 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9190270920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8646268155 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000006 0.000501 -0.000910 Rot= 1.000000 -0.000027 -0.000010 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2256 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2200 1152. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311019 A.U. after 8 cycles NFock= 8 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 -0.000054012 -0.000102353 -0.000026419 2 9 0.000011667 -0.000000458 -0.000004541 3 9 -0.000005797 0.000002536 0.000013398 4 8 -0.000009777 -0.000023628 0.000035939 5 7 0.000097763 0.000022632 -0.000006575 6 7 -0.000023890 -0.000050029 0.000034883 7 7 -0.000001692 0.000043227 -0.000065858 8 7 0.000023895 -0.000089735 0.000006861 9 7 0.000032906 -0.000035651 0.000077708 10 6 -0.000089858 -0.000025832 0.000008176 11 6 0.000048184 0.000059274 -0.000018098 12 6 -0.000019551 0.000026896 0.000054521 13 6 0.000088265 -0.000022819 -0.000009582 14 6 -0.000157708 -0.000050801 -0.000012820 15 6 0.000034079 0.000002756 -0.000016440 16 6 0.000061917 0.000145075 0.000028516 17 6 0.000020475 0.000106489 0.000031081 18 6 -0.000043287 -0.000037026 -0.000050228 19 6 -0.000042708 0.000062859 -0.000141357 20 6 -0.000031118 0.000002142 0.000003723 21 6 -0.000026991 0.000013087 0.000048649 22 6 -0.000026724 0.000005337 0.000054911 23 6 -0.000003603 -0.000012555 0.000039239 24 6 0.000057519 -0.000021083 -0.000034028 25 6 0.000065369 -0.000022185 -0.000018306 26 6 -0.000025815 0.000042782 0.000022823 27 6 -0.000009596 0.000022560 -0.000014419 28 6 0.000075719 -0.000023221 -0.000020205 29 6 -0.000070213 0.000017786 0.000038083 30 6 -0.000000089 0.000017691 -0.000034934 31 6 0.000030404 -0.000029048 0.000010283 32 1 -0.000012314 -0.000003627 0.000000542 33 1 -0.000012485 -0.000010128 0.000020705 34 1 0.000016645 0.000022847 -0.000035277 35 1 0.000001849 -0.000058146 0.000017014 36 1 0.000000953 0.000004566 0.000002063 37 1 0.000008936 -0.000012557 -0.000000642 38 1 -0.000016340 0.000005844 -0.000005255 39 1 -0.000000699 0.000001837 -0.000011110 40 1 0.000001881 -0.000002752 0.000009792 41 1 0.000007594 -0.000010324 -0.000003446 42 1 0.000003708 0.000003699 -0.000010151 43 1 0.000009377 -0.000001705 -0.000001628 44 1 0.000007756 -0.000030275 0.000014571 45 1 -0.000026137 0.000029858 -0.000022964 46 1 -0.000005244 -0.000014926 -0.000008775 47 1 0.000010288 0.000021464 -0.000001846 48 1 -0.000001501 0.000007620 0.000001423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157708 RMS 0.000040219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118986 RMS 0.000023702 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= -2.87D-06 DEPred=-3.32D-06 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 1.0607D-01 3.3104D-02 Trust test= 8.63D-01 RLast= 1.10D-02 DXMaxT set to 6.31D-02 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00225 0.00332 0.00343 0.00796 0.00955 Eigenvalues --- 0.01133 0.01206 0.01323 0.01609 0.01667 Eigenvalues --- 0.01726 0.01802 0.01883 0.02049 0.02067 Eigenvalues --- 0.02118 0.02127 0.02135 0.02169 0.02170 Eigenvalues --- 0.02180 0.02194 0.02198 0.02201 0.02204 Eigenvalues --- 0.02217 0.02226 0.02232 0.02243 0.02246 Eigenvalues --- 0.02275 0.02368 0.02464 0.02509 0.02541 Eigenvalues --- 0.02936 0.03710 0.04551 0.04617 0.05058 Eigenvalues --- 0.05432 0.05578 0.05613 0.05636 0.05925 Eigenvalues --- 0.06819 0.08235 0.08496 0.09414 0.12622 Eigenvalues --- 0.15687 0.15970 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16016 0.16048 0.16074 0.16353 0.17533 Eigenvalues --- 0.18872 0.19613 0.21316 0.22023 0.22244 Eigenvalues --- 0.22494 0.22973 0.23242 0.23472 0.23669 Eigenvalues --- 0.23920 0.24339 0.24641 0.24967 0.24997 Eigenvalues --- 0.25000 0.25059 0.25389 0.25739 0.25960 Eigenvalues --- 0.26398 0.28023 0.29169 0.30077 0.30474 Eigenvalues --- 0.30784 0.33134 0.33738 0.34439 0.34491 Eigenvalues --- 0.34543 0.34587 0.34770 0.34940 0.35290 Eigenvalues --- 0.35360 0.35367 0.35392 0.35429 0.35440 Eigenvalues --- 0.35646 0.35883 0.35904 0.36044 0.36398 Eigenvalues --- 0.39429 0.41085 0.41523 0.41843 0.42328 Eigenvalues --- 0.42964 0.43443 0.44579 0.45371 0.46242 Eigenvalues --- 0.46559 0.46702 0.46853 0.46967 0.47560 Eigenvalues --- 0.47768 0.47887 0.48285 0.49693 0.52353 Eigenvalues --- 0.52739 0.53967 0.54280 0.56111 0.59539 Eigenvalues --- 0.63971 0.64871 1.26250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.36198320D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88562 0.09836 0.27126 -0.12156 -0.09753 RFO-DIIS coefs: 0.00128 -0.00580 -0.02726 -0.00437 Iteration 1 RMS(Cart)= 0.00218314 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27936 0.00002 -0.00029 0.00023 -0.00006 3.27930 R2 3.24096 -0.00001 0.00006 -0.00008 -0.00002 3.24095 R3 2.56201 -0.00001 0.00004 -0.00001 0.00002 2.56204 R4 2.54405 -0.00001 0.00005 -0.00008 -0.00003 2.54402 R5 2.65496 0.00001 -0.00005 0.00004 -0.00001 2.65495 R6 1.84967 -0.00004 0.00015 -0.00020 -0.00005 1.84962 R7 2.54957 -0.00005 -0.00004 -0.00008 -0.00012 2.54945 R8 2.54126 0.00004 -0.00005 0.00013 0.00008 2.54134 R9 2.72548 0.00003 -0.00011 0.00016 0.00005 2.72553 R10 2.49747 -0.00002 0.00004 -0.00004 0.00001 2.49748 R11 2.56642 0.00005 -0.00007 0.00012 0.00005 2.56647 R12 2.49815 -0.00005 0.00001 -0.00007 -0.00007 2.49808 R13 2.46457 0.00004 0.00007 0.00002 0.00009 2.46466 R14 2.60055 0.00000 -0.00002 0.00000 -0.00002 2.60053 R15 2.19828 0.00008 -0.00005 0.00009 0.00004 2.19832 R16 2.04404 -0.00001 0.00000 -0.00002 -0.00002 2.04402 R17 2.04218 -0.00001 0.00003 -0.00005 -0.00002 2.04216 R18 2.93690 0.00005 -0.00025 0.00037 0.00012 2.93703 R19 2.06087 -0.00003 0.00007 -0.00013 -0.00006 2.06081 R20 2.06199 -0.00003 0.00008 -0.00012 -0.00004 2.06195 R21 2.95289 0.00012 -0.00018 0.00051 0.00032 2.95321 R22 2.87278 0.00002 -0.00008 0.00020 0.00012 2.87290 R23 2.89705 -0.00000 0.00000 0.00001 0.00001 2.89706 R24 2.83819 0.00001 -0.00002 0.00000 -0.00002 2.83817 R25 2.06573 -0.00004 0.00007 -0.00016 -0.00009 2.06564 R26 2.06434 0.00000 -0.00000 0.00000 0.00000 2.06434 R27 2.06543 -0.00002 0.00005 -0.00011 -0.00006 2.06538 R28 2.06567 -0.00000 -0.00002 0.00003 0.00001 2.06568 R29 2.59179 0.00001 -0.00001 0.00003 0.00003 2.59182 R30 2.04289 0.00000 -0.00001 0.00002 0.00001 2.04289 R31 2.77172 0.00003 -0.00001 0.00006 0.00005 2.77176 R32 2.70053 -0.00006 0.00011 -0.00021 -0.00010 2.70043 R33 2.65150 0.00005 -0.00010 0.00020 0.00010 2.65159 R34 2.65103 0.00008 -0.00014 0.00027 0.00014 2.65116 R35 2.61888 -0.00000 0.00003 -0.00006 -0.00004 2.61884 R36 2.05125 -0.00001 0.00002 -0.00004 -0.00002 2.05122 R37 2.65122 0.00006 -0.00012 0.00024 0.00012 2.65134 R38 2.05058 -0.00000 -0.00000 0.00001 0.00001 2.05058 R39 2.64958 0.00003 -0.00008 0.00014 0.00007 2.64964 R40 2.62034 -0.00001 0.00005 -0.00008 -0.00004 2.62030 R41 2.05079 0.00000 -0.00002 0.00004 0.00002 2.05081 R42 2.04981 -0.00001 0.00000 -0.00001 -0.00001 2.04980 R43 2.63563 0.00003 -0.00006 0.00009 0.00003 2.63566 R44 2.63941 -0.00002 0.00003 -0.00004 -0.00002 2.63939 R45 2.62201 0.00001 -0.00002 0.00005 0.00004 2.62205 R46 2.04650 0.00001 -0.00001 0.00003 0.00002 2.04652 R47 2.62242 0.00004 -0.00008 0.00014 0.00006 2.62248 R48 2.63036 -0.00003 0.00006 -0.00010 -0.00004 2.63032 R49 2.04966 0.00001 -0.00002 0.00004 0.00002 2.04968 R50 2.62003 0.00001 -0.00003 0.00003 -0.00000 2.62003 R51 2.05021 -0.00001 0.00001 -0.00002 -0.00001 2.05020 A1 1.56440 -0.00000 0.00005 -0.00004 0.00001 1.56441 A2 1.85055 0.00001 -0.00003 0.00018 0.00016 1.85070 A3 1.91549 0.00005 0.00001 0.00012 0.00013 1.91562 A4 2.11220 -0.00006 0.00041 -0.00035 0.00005 2.11226 A5 2.25138 0.00001 -0.00032 0.00021 -0.00012 2.25126 A6 1.78646 -0.00006 0.00001 -0.00019 -0.00018 1.78628 A7 1.78459 -0.00005 0.00003 -0.00016 -0.00013 1.78446 A8 1.96145 -0.00002 0.00011 -0.00023 -0.00012 1.96132 A9 2.01061 0.00007 -0.00003 0.00022 0.00019 2.01080 A10 2.12151 -0.00004 0.00001 -0.00016 -0.00014 2.12137 A11 2.15103 -0.00003 0.00002 -0.00006 -0.00004 2.15099 A12 1.92757 0.00000 -0.00001 0.00000 -0.00001 1.92756 A13 2.14405 -0.00002 0.00011 -0.00018 -0.00007 2.14397 A14 2.21154 0.00002 -0.00009 0.00017 0.00008 2.21162 A15 1.94262 -0.00004 0.00010 -0.00014 -0.00004 1.94258 A16 1.90301 0.00002 -0.00041 0.00038 -0.00003 1.90297 A17 1.86583 0.00002 0.00018 0.00008 0.00027 1.86610 A18 1.93484 0.00000 -0.00010 0.00003 -0.00007 1.93477 A19 1.91763 0.00002 0.00002 0.00004 0.00005 1.91768 A20 1.89813 -0.00002 0.00022 -0.00039 -0.00017 1.89796 A21 1.91668 0.00001 0.00000 0.00002 0.00003 1.91671 A22 1.93044 -0.00001 0.00021 -0.00023 -0.00002 1.93042 A23 1.87332 0.00000 -0.00000 0.00004 0.00004 1.87335 A24 1.91043 0.00002 -0.00005 0.00014 0.00010 1.91053 A25 1.90249 -0.00004 0.00002 -0.00018 -0.00016 1.90233 A26 1.93003 0.00002 -0.00018 0.00020 0.00001 1.93004 A27 1.93984 -0.00003 0.00009 -0.00019 -0.00010 1.93974 A28 1.91474 -0.00002 0.00032 -0.00058 -0.00026 1.91448 A29 1.88966 0.00003 -0.00029 0.00056 0.00027 1.88994 A30 1.91345 0.00005 -0.00032 0.00057 0.00025 1.91370 A31 1.90957 -0.00002 0.00006 -0.00017 -0.00011 1.90946 A32 1.89592 -0.00002 0.00014 -0.00021 -0.00006 1.89586 A33 1.92087 0.00003 -0.00012 0.00027 0.00015 1.92102 A34 1.92916 -0.00002 0.00010 -0.00024 -0.00013 1.92903 A35 1.92846 -0.00001 0.00004 -0.00008 -0.00003 1.92843 A36 1.89769 -0.00000 -0.00003 0.00004 0.00001 1.89769 A37 1.89436 -0.00000 -0.00005 0.00007 0.00002 1.89438 A38 1.89251 0.00001 0.00005 -0.00006 -0.00001 1.89250 A39 1.98194 0.00000 -0.00004 0.00011 0.00006 1.98200 A40 2.15573 -0.00005 0.00036 -0.00020 0.00016 2.15589 A41 2.14552 0.00005 -0.00032 0.00010 -0.00022 2.14530 A42 1.92649 0.00001 0.00002 -0.00006 -0.00004 1.92645 A43 2.10832 -0.00000 -0.00007 0.00003 -0.00003 2.10829 A44 2.24809 -0.00000 0.00004 0.00001 0.00005 2.24814 A45 1.99039 0.00002 -0.00013 0.00023 0.00010 1.99049 A46 2.08377 -0.00000 0.00010 -0.00016 -0.00007 2.08370 A47 2.20896 -0.00001 0.00003 -0.00007 -0.00003 2.20893 A48 2.11559 -0.00001 -0.00001 0.00000 -0.00001 2.11558 A49 2.08949 -0.00000 0.00008 -0.00013 -0.00005 2.08943 A50 2.07811 0.00001 -0.00007 0.00013 0.00006 2.07817 A51 2.10698 -0.00001 0.00005 -0.00009 -0.00004 2.10695 A52 2.09775 0.00001 -0.00008 0.00014 0.00006 2.09781 A53 2.07828 -0.00000 0.00003 -0.00005 -0.00002 2.07826 A54 2.08872 -0.00002 0.00006 -0.00013 -0.00006 2.08866 A55 2.10170 -0.00001 0.00006 -0.00012 -0.00006 2.10164 A56 2.09272 0.00003 -0.00012 0.00025 0.00012 2.09284 A57 2.09252 -0.00000 0.00007 -0.00011 -0.00004 2.09248 A58 2.09369 -0.00004 0.00008 -0.00017 -0.00009 2.09360 A59 2.09697 0.00004 -0.00015 0.00028 0.00013 2.09710 A60 2.08846 -0.00003 0.00011 -0.00021 -0.00009 2.08837 A61 2.09275 0.00003 -0.00013 0.00024 0.00011 2.09286 A62 2.10197 0.00000 0.00002 -0.00003 -0.00002 2.10195 A63 2.10708 0.00001 -0.00001 0.00000 -0.00000 2.10708 A64 2.08253 -0.00000 -0.00002 0.00003 0.00002 2.08255 A65 2.09354 -0.00001 0.00002 -0.00004 -0.00001 2.09353 A66 2.09999 0.00001 -0.00004 0.00008 0.00004 2.10003 A67 2.13675 0.00000 -0.00002 0.00004 0.00002 2.13677 A68 2.04582 -0.00002 0.00006 -0.00012 -0.00006 2.04576 A69 2.09376 0.00001 -0.00006 0.00011 0.00005 2.09380 A70 2.08739 -0.00000 -0.00001 -0.00001 -0.00003 2.08736 A71 2.10202 -0.00001 0.00007 -0.00009 -0.00002 2.10200 A72 2.07056 0.00000 -0.00003 0.00004 0.00001 2.07057 A73 2.07686 0.00002 -0.00006 0.00012 0.00005 2.07692 A74 2.13576 -0.00003 0.00009 -0.00016 -0.00007 2.13569 A75 2.06326 0.00002 -0.00006 0.00011 0.00005 2.06331 A76 2.10033 -0.00001 0.00004 -0.00008 -0.00004 2.10029 A77 2.11959 -0.00001 0.00002 -0.00003 -0.00001 2.11958 A78 2.08236 -0.00001 0.00003 -0.00007 -0.00004 2.08232 A79 2.11937 -0.00000 0.00001 -0.00000 0.00000 2.11938 A80 2.08146 0.00001 -0.00004 0.00007 0.00003 2.08149 A81 2.08334 -0.00001 0.00002 -0.00004 -0.00002 2.08332 A82 2.05438 -0.00001 0.00004 -0.00009 -0.00005 2.05432 A83 2.14541 0.00002 -0.00005 0.00012 0.00007 2.14549 A84 3.14229 -0.00007 0.00038 -0.00107 -0.00068 3.14160 A85 3.14185 0.00002 0.00023 0.00053 0.00076 3.14261 D1 -0.00058 0.00006 0.00089 0.00072 0.00161 0.00102 D2 3.13944 0.00004 0.00015 0.00105 0.00121 3.14065 D3 0.00883 -0.00006 -0.00086 -0.00077 -0.00163 0.00720 D4 -3.10929 -0.00002 -0.00036 -0.00015 -0.00052 -3.10981 D5 1.28085 0.00002 0.00145 -0.00036 0.00108 1.28194 D6 -0.82957 -0.00000 0.00137 -0.00041 0.00096 -0.82861 D7 -2.93648 -0.00002 0.00148 -0.00054 0.00093 -2.93555 D8 0.00863 -0.00000 -0.00021 0.00011 -0.00009 0.00854 D9 3.06122 -0.00000 0.00066 -0.00010 0.00057 3.06179 D10 -0.01030 0.00000 0.00024 -0.00005 0.00020 -0.01010 D11 3.13929 0.00000 -0.00022 0.00021 -0.00001 3.13928 D12 -3.05372 0.00001 -0.00077 0.00022 -0.00055 -3.05426 D13 0.09587 0.00001 -0.00124 0.00048 -0.00076 0.09511 D14 -1.55822 -0.00000 0.00074 0.00065 0.00139 -1.55683 D15 2.58514 0.00001 0.00108 0.00045 0.00153 2.58667 D16 0.53599 0.00001 0.00094 0.00066 0.00160 0.53759 D17 1.47552 0.00000 0.00183 0.00038 0.00221 1.47773 D18 -0.66430 0.00001 0.00217 0.00017 0.00235 -0.66195 D19 -2.71345 0.00001 0.00203 0.00039 0.00242 -2.71103 D20 -0.00451 -0.00000 0.00011 -0.00015 -0.00004 -0.00455 D21 3.12913 0.00000 0.00008 0.00005 0.00013 3.12926 D22 -0.00137 0.00001 0.00003 0.00012 0.00015 -0.00122 D23 -3.13485 -0.00000 0.00006 -0.00008 -0.00002 -3.13487 D24 0.00690 -0.00001 -0.00016 -0.00004 -0.00020 0.00670 D25 3.14012 -0.00000 0.00033 -0.00031 0.00002 3.14013 D26 -0.00792 -0.00004 -0.00065 -0.00045 -0.00110 -0.00902 D27 3.13523 -0.00002 0.00008 -0.00079 -0.00071 3.13452 D28 0.01513 -0.00001 -0.00003 -0.00016 -0.00020 0.01493 D29 -3.13836 0.00001 0.00012 0.00010 0.00023 -3.13813 D30 0.94102 0.00000 0.00117 -0.00026 0.00091 0.94193 D31 3.06346 0.00000 0.00140 -0.00043 0.00096 3.06442 D32 -1.10671 0.00001 0.00116 -0.00022 0.00094 -1.10577 D33 3.06240 -0.00000 0.00064 0.00015 0.00079 3.06319 D34 -1.09834 0.00000 0.00087 -0.00003 0.00084 -1.09750 D35 1.01467 0.00001 0.00063 0.00019 0.00082 1.01550 D36 -1.12226 -0.00001 0.00087 -0.00030 0.00057 -1.12169 D37 1.00019 -0.00001 0.00109 -0.00048 0.00062 1.00081 D38 3.11320 0.00000 0.00086 -0.00026 0.00060 3.11380 D39 -1.04019 -0.00002 0.00033 -0.00002 0.00031 -1.03988 D40 1.07884 0.00002 0.00020 0.00019 0.00039 1.07923 D41 -3.13796 0.00000 0.00039 -0.00006 0.00033 -3.13763 D42 3.12886 -0.00003 0.00023 0.00000 0.00023 3.12909 D43 -1.03530 0.00000 0.00010 0.00021 0.00031 -1.03499 D44 1.03109 -0.00001 0.00029 -0.00004 0.00025 1.03134 D45 1.03261 -0.00001 0.00034 0.00001 0.00035 1.03296 D46 -3.13154 0.00003 0.00022 0.00021 0.00043 -3.13111 D47 -1.06515 0.00001 0.00040 -0.00003 0.00037 -1.06479 D48 -0.03458 0.00001 0.00037 0.00010 0.00047 -0.03411 D49 -3.13712 0.00001 0.00043 -0.00006 0.00037 -3.13675 D50 2.04044 -0.00000 0.00038 0.00006 0.00044 2.04087 D51 -1.06211 0.00000 0.00044 -0.00010 0.00034 -1.06177 D52 -2.14175 0.00001 0.00023 0.00024 0.00047 -2.14128 D53 1.03889 0.00001 0.00028 0.00008 0.00037 1.03926 D54 1.00473 -0.00000 -0.00037 0.00063 0.00026 1.00499 D55 3.10117 0.00000 -0.00042 0.00070 0.00028 3.10145 D56 -1.08712 -0.00001 -0.00026 0.00042 0.00016 -1.08697 D57 -1.11505 0.00001 -0.00062 0.00110 0.00048 -1.11457 D58 0.98139 0.00001 -0.00067 0.00117 0.00050 0.98189 D59 3.07628 -0.00000 -0.00051 0.00089 0.00038 3.07666 D60 3.09067 0.00001 -0.00064 0.00111 0.00047 3.09113 D61 -1.09608 0.00001 -0.00069 0.00118 0.00049 -1.09559 D62 0.99881 -0.00000 -0.00053 0.00090 0.00037 0.99918 D63 2.34161 0.00001 -0.00163 -0.00014 -0.00176 2.33985 D64 -0.80169 -0.00002 -0.00243 0.00023 -0.00220 -0.80389 D65 -1.80676 0.00000 -0.00152 -0.00038 -0.00189 -1.80866 D66 1.33312 -0.00003 -0.00232 -0.00001 -0.00232 1.33080 D67 0.27910 0.00000 -0.00155 -0.00036 -0.00191 0.27719 D68 -2.86420 -0.00003 -0.00235 0.00000 -0.00234 -2.86654 D69 -0.01525 0.00005 0.00070 0.00070 0.00140 -0.01385 D70 3.13925 0.00004 0.00053 0.00041 0.00094 3.14018 D71 3.10047 0.00001 0.00015 0.00002 0.00016 3.10064 D72 -0.02822 -0.00001 -0.00002 -0.00027 -0.00030 -0.02852 D73 2.85254 -0.00000 -0.00008 0.00040 0.00032 2.85286 D74 -0.28697 -0.00000 -0.00014 0.00052 0.00038 -0.28660 D75 -0.30257 0.00001 0.00010 0.00071 0.00080 -0.30177 D76 2.84110 0.00001 0.00004 0.00082 0.00086 2.84196 D77 3.13279 0.00000 -0.00002 0.00000 -0.00001 3.13278 D78 -0.02878 0.00000 -0.00011 0.00020 0.00009 -0.02869 D79 -0.01087 -0.00000 0.00004 -0.00011 -0.00007 -0.01094 D80 3.11075 0.00000 -0.00005 0.00008 0.00003 3.11078 D81 -3.13619 -0.00000 0.00003 -0.00005 -0.00002 -3.13621 D82 -0.00337 -0.00000 0.00001 0.00000 0.00001 -0.00336 D83 0.00744 -0.00000 -0.00003 0.00007 0.00004 0.00748 D84 3.14026 -0.00000 -0.00005 0.00012 0.00007 3.14033 D85 0.00688 0.00000 -0.00003 0.00009 0.00006 0.00694 D86 3.13836 0.00000 -0.00005 0.00013 0.00008 3.13844 D87 -3.11495 -0.00000 0.00006 -0.00010 -0.00004 -3.11499 D88 0.01653 -0.00000 0.00003 -0.00006 -0.00002 0.01650 D89 3.13844 -0.00000 -0.00002 0.00002 0.00001 3.13844 D90 0.00062 -0.00000 0.00001 -0.00003 -0.00002 0.00060 D91 0.00691 -0.00000 0.00000 -0.00001 -0.00001 0.00689 D92 -3.13091 -0.00000 0.00003 -0.00006 -0.00004 -3.13095 D93 3.14138 0.00000 0.00003 -0.00007 -0.00004 3.14134 D94 0.00358 0.00000 0.00001 -0.00002 -0.00001 0.00357 D95 -0.00399 0.00000 0.00001 -0.00002 -0.00001 -0.00401 D96 3.14140 0.00000 -0.00002 0.00003 0.00001 3.14141 D97 -0.00010 0.00000 0.00000 -0.00000 0.00000 -0.00010 D98 -3.13286 0.00000 0.00002 -0.00005 -0.00003 -3.13289 D99 3.13767 -0.00000 0.00003 -0.00005 -0.00002 3.13765 D100 0.00491 -0.00000 0.00005 -0.00010 -0.00006 0.00486 D101 -3.10364 0.00000 -0.00019 0.00012 -0.00007 -3.10371 D102 0.03189 0.00001 -0.00014 0.00017 0.00002 0.03191 D103 0.00089 -0.00000 -0.00024 0.00027 0.00003 0.00092 D104 3.13641 0.00000 -0.00020 0.00032 0.00012 3.13654 D105 -0.02780 0.00000 0.00004 0.00022 0.00025 -0.02755 D106 3.10248 -0.00000 0.00027 -0.00022 0.00005 3.10253 D107 -3.13149 0.00000 0.00009 0.00006 0.00015 -3.13134 D108 -0.00121 -0.00000 0.00033 -0.00038 -0.00005 -0.00126 D109 3.13931 0.00000 0.00009 -0.00009 -0.00000 3.13931 D110 0.00017 -0.00000 0.00002 -0.00004 -0.00001 0.00016 D111 0.00384 -0.00000 0.00005 -0.00014 -0.00010 0.00374 D112 -3.13530 -0.00000 -0.00002 -0.00009 -0.00011 -3.13541 D113 -3.14009 0.00000 0.00005 -0.00005 0.00000 -3.14009 D114 0.00093 -0.00000 -0.00000 0.00000 -0.00000 0.00093 D115 -0.00096 0.00000 0.00012 -0.00011 0.00001 -0.00095 D116 3.14006 0.00000 0.00006 -0.00005 0.00001 3.14007 D117 0.00065 -0.00000 -0.00004 0.00001 -0.00003 0.00062 D118 3.14124 -0.00000 -0.00003 -0.00004 -0.00007 3.14117 D119 -3.14036 -0.00000 0.00002 -0.00005 -0.00003 -3.14039 D120 0.00023 -0.00000 0.00003 -0.00010 -0.00006 0.00017 D121 3.13090 -0.00000 0.00004 -0.00019 -0.00015 3.13075 D122 0.00044 0.00000 -0.00019 0.00025 0.00005 0.00049 D123 -0.00972 -0.00000 0.00003 -0.00014 -0.00011 -0.00983 D124 -3.14018 0.00000 -0.00021 0.00029 0.00009 -3.14009 Item Value Threshold Converged? Maximum Force 0.000119 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.010300 0.000006 NO RMS Displacement 0.002183 0.000004 NO Predicted change in Energy=-6.416204D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996398 7.981423 6.704729 2 9 0 -2.015182 10.797735 2.824473 3 9 0 2.461240 9.476503 0.052313 4 8 0 1.049016 8.394599 4.505858 5 7 0 1.083715 11.158219 5.097385 6 7 0 2.106546 10.873619 5.929806 7 7 0 2.704823 12.485675 4.458913 8 7 0 -0.529456 7.362059 6.475982 9 7 0 3.815850 4.267161 11.912755 10 6 0 3.051024 11.696554 5.508636 11 6 0 1.458427 12.111726 4.226208 12 6 0 -0.144739 10.403967 5.144230 13 6 0 -0.084516 9.167829 4.204070 14 6 0 -1.387830 8.321968 4.371834 15 6 0 -1.376535 7.099618 3.446629 16 6 0 -1.520002 7.873719 5.799174 17 6 0 -2.201925 7.294773 8.060705 18 6 0 -0.888263 7.035519 7.763766 19 6 0 3.017069 4.739339 11.211140 20 6 0 0.112069 6.451431 8.663511 21 6 0 -0.089027 6.419578 10.051824 22 6 0 0.858322 5.855823 10.891609 23 6 0 2.035324 5.318322 10.349158 24 6 0 2.252131 5.352136 8.964303 25 6 0 1.295226 5.915152 8.133631 26 6 0 0.061845 9.644975 2.768053 27 6 0 1.202231 9.323799 2.032089 28 6 0 1.348637 9.800787 0.737377 29 6 0 0.392133 10.600229 0.127575 30 6 0 -0.751012 10.927044 0.851323 31 6 0 -0.895187 10.448928 2.144724 32 1 0 4.022922 11.732189 5.982033 33 1 0 0.800109 12.498066 3.461228 34 1 0 0.851210 7.943396 5.351607 35 1 0 -2.242783 8.956630 4.124646 36 1 0 -2.740073 7.101426 8.978141 37 1 0 -0.984582 6.854941 10.483869 38 1 0 0.699078 5.836454 11.964807 39 1 0 3.164028 4.935383 8.548965 40 1 0 1.454356 5.936569 7.060875 41 1 0 1.971359 8.706538 2.479589 42 1 0 0.541054 10.956209 -0.886110 43 1 0 -1.531614 11.548771 0.425692 44 1 0 -0.974166 11.057980 4.872964 45 1 0 -0.278252 10.078344 6.177052 46 1 0 -0.497518 6.483732 3.649982 47 1 0 -2.272950 6.493735 3.601185 48 1 0 -1.347090 7.412442 2.399650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893954 0.000000 3 F 8.733597 5.428525 0.000000 4 O 4.622891 4.241630 4.795722 0.000000 5 N 5.415063 3.859953 5.493496 2.826430 0.000000 6 N 5.916531 5.161153 6.051667 3.048203 1.349113 7 N 7.604991 5.272474 5.341589 4.413706 2.190383 8 N 2.553770 5.229223 7.394502 2.727471 4.348986 9 N 9.344838 12.619279 13.024681 8.919263 10.069783 10 C 7.197510 5.803366 5.920129 3.989550 2.080682 11 C 6.561093 3.969559 5.037007 3.750048 1.344817 12 C 4.054113 3.005808 5.794733 2.422835 1.442286 13 C 4.017451 2.878776 4.879881 1.404940 2.474758 14 C 2.854096 2.986188 5.899708 2.441609 3.831355 15 C 3.743895 3.804079 5.647963 2.946564 5.024944 16 C 1.735331 4.200466 7.172560 2.922984 4.249681 17 C 1.715035 6.302677 9.520473 4.941171 5.873918 18 C 2.541757 6.310376 8.754661 4.026676 5.291025 19 C 8.184170 11.504951 12.135448 7.886379 9.072921 20 C 3.979984 7.583530 9.424564 4.684000 5.984581 21 C 4.700554 8.666772 10.762846 5.996131 6.955322 22 C 6.075113 9.887275 11.539888 6.874559 7.857432 23 C 6.759600 10.151426 11.112915 6.676859 7.911453 24 C 6.290142 9.249974 9.822306 5.530082 7.073108 25 C 4.972854 7.936346 8.907890 4.401025 6.062449 26 C 5.255252 2.376148 3.627771 2.357522 2.959715 27 C 6.423708 3.626584 2.351156 2.646964 3.574239 28 C 7.602546 4.082298 1.346238 4.033433 4.574110 29 C 7.848519 3.620419 2.355765 4.946277 5.048628 30 C 6.926817 2.346948 3.614007 4.796769 4.631274 31 C 5.594401 1.355771 4.073008 3.684446 3.624548 32 H 7.991332 6.877652 6.533648 4.707730 3.122657 33 H 6.733039 3.349992 4.848701 4.241656 2.133689 34 H 4.078783 4.769681 5.746749 0.978776 3.233230 35 H 2.859334 2.265374 6.243556 3.361121 4.105947 36 H 2.451225 7.214971 10.600239 6.002567 6.792584 37 H 4.426993 8.676065 11.294407 6.499437 7.197935 38 H 6.776862 10.748359 12.580250 7.893193 8.696587 39 H 7.115506 9.693359 9.659647 5.725921 7.413825 40 H 4.910955 7.322277 7.916116 3.568519 5.590913 41 H 6.561723 4.514926 2.593164 2.248063 3.694795 42 H 8.887280 4.508645 2.599478 5.991092 6.011447 43 H 7.368709 2.559696 4.514044 5.766819 5.368164 44 H 4.112175 2.312523 6.127133 3.364763 2.072506 45 H 3.473303 3.843727 6.736428 2.718368 2.046159 46 H 4.221251 4.647084 5.536619 2.603018 5.142577 47 H 3.516899 4.381112 6.626006 3.932833 5.938284 48 H 4.645176 3.476641 4.926837 3.337973 5.217033 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.424688 6.385966 0.000000 9 N 9.075389 11.150700 7.616993 0.000000 10 C 1.321607 1.358118 5.704685 9.838373 0.000000 11 C 2.203455 1.321927 5.618941 11.232883 2.086469 12 C 2.430224 3.594881 3.342869 9.957891 3.466478 13 C 3.269348 4.342057 2.936045 9.932434 4.234141 14 C 4.598790 5.838994 2.466916 10.019244 5.690657 15 C 5.704481 6.833140 3.156485 10.327583 6.707233 16 C 4.708324 6.396529 1.304242 8.880003 5.965966 17 C 5.992644 7.999659 2.305001 7.760048 7.313153 18 C 5.202240 7.316866 1.376140 6.856135 6.506062 19 C 8.145608 10.280846 6.471338 1.163300 8.995696 20 C 5.568378 7.798277 2.454808 5.389491 6.789846 21 C 6.453685 8.711129 3.724096 4.831566 7.638517 22 C 7.166298 9.420407 4.867487 3.509068 8.240053 23 C 7.099089 9.301299 5.075081 2.592306 8.071192 24 C 6.302074 8.449310 4.238957 3.509381 7.268528 25 C 5.486482 7.659131 2.858462 4.832308 6.587718 26 C 3.960688 4.232483 4.394323 11.253400 4.544773 27 C 4.290912 4.259661 5.157067 11.402989 4.597214 28 C 5.355998 4.785154 6.512005 12.712090 5.408971 29 C 6.056388 5.259651 7.185913 13.810144 6.101430 30 C 5.827476 5.233242 6.662956 13.695457 6.061203 31 C 4.849496 4.739607 5.331258 12.482890 5.333391 32 H 2.100564 2.150587 6.329784 9.536403 1.081648 33 H 3.231019 2.150224 6.102053 12.176650 3.146573 34 H 3.239813 4.986490 1.873075 8.084087 4.353164 35 H 5.084300 6.086435 3.317669 10.924870 6.119396 36 H 6.856494 8.891595 3.348964 7.721732 8.166362 37 H 6.815008 9.034211 4.065399 5.637594 8.029961 38 H 7.985940 10.226124 5.827861 3.489937 9.030757 39 H 6.575782 8.599203 4.881377 3.490913 7.414162 40 H 5.106774 7.157141 2.511898 5.648391 6.175453 41 H 4.076581 4.328691 4.902331 10.587485 4.391013 42 H 6.993876 5.965772 8.262221 14.808059 6.909474 43 H 6.632293 5.923855 7.425556 14.614029 6.845343 44 H 3.262160 3.967960 4.053056 10.891195 4.124804 45 H 2.526035 4.200712 2.744206 9.133992 3.761577 46 H 5.590157 6.850742 2.959519 9.580801 6.574211 47 H 6.617087 7.836916 3.472494 10.541030 7.684555 48 H 6.030701 6.811480 4.157829 11.271553 6.882065 11 12 13 14 15 11 C 0.000000 12 C 2.515820 0.000000 13 C 3.323807 1.554208 0.000000 14 C 4.741799 2.544915 1.562771 0.000000 15 C 5.810851 3.913808 2.553532 1.533059 0.000000 16 C 5.413499 2.953380 2.505933 1.501897 2.480783 17 C 7.162722 4.733384 4.781777 3.914799 4.691381 18 C 6.617338 4.331425 4.226606 3.661929 4.345134 19 C 10.274762 8.882142 8.850446 8.889009 9.228343 20 C 7.317191 5.298475 5.225331 4.916005 5.463694 21 C 8.290534 6.321624 6.461357 6.129295 6.763781 22 C 9.161005 7.397574 7.522068 7.323560 7.872061 23 C 9.163715 7.596561 7.554769 7.514538 7.903082 24 C 8.292862 6.771923 6.532936 6.569627 6.831226 25 C 7.327491 5.582067 5.284416 5.209863 5.523519 26 C 3.187714 2.502990 1.520274 2.534565 3.001374 27 C 3.557012 3.559004 2.529337 3.631321 3.687539 28 C 4.186220 4.691946 3.804277 4.783768 4.697119 29 C 4.496710 5.049116 4.347042 5.135414 5.137955 30 C 4.204157 4.366947 3.844471 4.425602 4.666485 31 C 3.554852 3.092286 2.557207 3.118762 3.625539 32 H 3.131071 4.453705 5.158309 6.595347 7.552690 33 H 1.080665 2.847891 3.524890 4.801674 5.820758 34 H 4.360070 2.662579 1.921370 2.473171 3.050205 35 H 4.864556 2.745200 2.170029 1.093088 2.158375 36 H 8.081546 5.686951 5.840699 4.953419 5.697093 37 H 8.529971 6.466271 6.752440 6.298552 7.052392 38 H 9.992075 8.251938 8.481812 8.257494 8.857941 39 H 8.549573 7.241931 6.880753 7.045339 7.164808 40 H 6.794698 5.117449 4.579357 4.582477 4.735969 41 H 3.861228 3.802558 2.722728 3.874614 3.837415 42 H 5.320958 6.094282 5.431350 6.189167 6.109261 43 H 4.868386 5.049613 4.694583 5.099506 5.380062 44 H 2.728769 1.090535 2.193528 2.812119 4.226696 45 H 3.310059 1.091136 2.181566 2.752242 4.187391 46 H 5.985990 4.210162 2.771635 2.166295 1.092401 47 H 6.773157 4.711707 3.507633 2.172503 1.092951 48 H 5.769793 4.234098 2.816275 2.172189 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432020 0.000000 18 C 2.227397 1.371530 0.000000 19 C 7.726496 6.610097 5.692842 0.000000 20 C 3.590403 2.535581 1.466753 4.226192 0.000000 21 C 4.716699 3.032303 2.500673 3.716860 1.403162 22 C 5.971702 4.410182 3.771689 2.451291 2.424058 23 C 6.314488 5.205541 4.263845 1.429006 2.797186 24 C 5.532216 4.942564 3.759939 2.451311 2.424621 25 C 4.148637 3.760152 2.481863 3.717303 1.402936 26 C 3.850621 6.217738 5.715691 10.202173 6.705049 27 C 4.868697 7.214529 6.516020 10.419496 7.308537 28 C 6.128986 8.515735 7.875315 11.751665 8.693152 29 C 6.577017 8.977178 8.523966 12.809596 9.494903 30 C 5.864756 8.202056 7.933768 12.641674 9.044684 31 C 4.514100 6.830453 6.574576 11.406361 7.712920 32 H 6.756126 7.922137 7.025171 8.789497 7.097288 33 H 5.677454 7.565821 7.155547 11.188114 8.006182 34 H 2.414087 4.132984 3.109425 7.020759 3.706886 35 H 2.121120 4.272704 4.332273 9.781103 5.694089 36 H 3.491539 1.081053 2.215457 6.611386 2.942142 37 H 4.823998 2.747199 2.727791 4.584528 2.163138 38 H 6.862201 5.077847 4.648242 2.672968 3.409007 39 H 6.175380 5.882056 4.631217 2.673426 3.409688 40 H 3.767127 4.026508 2.681345 4.593488 2.152965 41 H 4.889052 7.110431 6.236367 9.647392 6.839836 42 H 7.644783 10.048659 9.603912 13.824745 10.567512 43 H 6.510027 8.765799 8.638905 13.541964 9.825795 44 H 3.360851 5.082402 4.954221 9.799370 6.063699 45 H 2.558340 3.872587 3.485478 8.044013 4.414672 46 H 2.756186 4.797632 4.168977 8.518588 5.050556 47 H 2.702303 4.531448 4.420177 9.432583 5.596182 48 H 3.435031 5.726441 5.396882 10.189883 6.502972 21 22 23 24 25 21 C 0.000000 22 C 1.385831 0.000000 23 C 2.411232 1.403031 0.000000 24 C 2.793412 2.431236 1.402131 0.000000 25 C 2.418691 2.793000 2.410915 1.386604 0.000000 26 C 7.967387 8.999123 8.949173 7.849799 6.649980 27 C 8.626586 9.520306 9.268847 8.058039 6.989731 28 C 10.012910 10.904659 10.627811 9.396229 8.354974 29 C 10.779614 11.772474 11.622366 10.444608 9.320003 30 C 10.266678 11.362859 11.376743 10.291691 9.074037 31 C 8.911104 10.033913 10.110576 9.076870 7.824324 32 H 7.854626 8.285548 8.009995 7.261867 6.775516 33 H 9.009690 9.966611 10.025869 9.135454 8.087722 34 H 5.029722 5.920273 5.767899 4.661414 3.471395 35 H 6.797553 8.063723 8.383557 7.524553 6.151427 36 H 2.940367 4.261611 5.278595 5.289830 4.289998 37 H 1.085459 2.135598 3.391043 3.878635 3.406515 38 H 2.149569 1.085122 2.159708 3.413145 3.878079 39 H 3.878632 3.413425 2.159006 1.085240 2.150551 40 H 3.400162 3.877666 3.395962 2.145005 1.084705 41 H 8.173990 8.951397 8.568209 7.306324 6.341702 42 H 11.858179 12.838585 12.658983 11.461416 10.360345 43 H 11.002367 12.151414 12.248131 11.208162 9.956958 44 H 7.008482 8.163610 8.484657 7.726881 6.498520 45 H 5.332562 6.430282 6.739207 6.042238 4.861707 46 H 6.415182 7.394169 7.256199 6.089589 4.862132 47 H 6.810709 7.960029 8.091845 7.109335 5.797388 48 H 7.818200 8.910682 8.889361 7.764916 6.488624 26 27 28 29 30 26 C 0.000000 27 C 1.394733 0.000000 28 C 2.409099 1.387528 0.000000 29 C 2.827318 2.431606 1.387756 0.000000 30 C 2.445054 2.789222 2.385365 1.391905 0.000000 31 C 1.396706 2.382806 2.726804 2.397702 1.386458 32 H 5.511467 5.418367 6.195849 6.981307 7.054282 33 H 3.027483 3.504299 3.872411 3.857651 3.418433 34 H 3.192682 3.612191 4.998845 5.878777 5.632213 35 H 2.761426 4.047435 5.008442 5.061697 4.101531 36 H 7.272248 8.290256 9.587195 10.019225 9.199831 37 H 8.271222 9.072485 10.445862 11.098439 10.460522 38 H 9.974527 10.539147 11.924473 12.763536 12.309606 39 H 8.076060 8.097933 9.380230 10.521107 10.511005 40 H 5.841206 6.068409 7.411477 8.423105 8.266016 41 H 2.147119 1.082970 2.149527 3.407637 3.872105 42 H 3.911762 3.408490 2.150093 1.084645 2.165400 43 H 3.413240 3.873619 3.383555 2.165504 1.084918 44 H 2.738713 3.976765 4.907039 4.959337 4.029955 45 H 3.453223 4.465634 5.684530 6.108843 5.413611 46 H 3.329286 3.684115 4.784810 5.490389 5.257354 47 H 4.009450 4.748495 5.679250 6.002660 5.434360 48 H 2.665525 3.207402 3.966647 4.283598 3.886522 31 32 33 34 35 31 C 0.000000 32 H 6.368634 0.000000 33 H 2.967520 4.162638 0.000000 34 H 4.428509 4.981180 4.931649 0.000000 35 H 2.821890 7.100189 4.716045 3.479204 0.000000 36 H 7.829749 8.726898 8.490756 5.172812 5.219722 37 H 9.081083 8.314395 9.184088 5.558325 6.814681 38 H 10.965885 9.033339 10.802691 6.942390 8.936340 39 H 9.375005 7.315969 9.416334 4.961892 8.060932 40 H 7.074622 6.430447 7.512572 2.704208 5.604556 41 H 3.371223 5.062667 4.087924 3.175784 4.530756 42 H 3.392060 7.739312 4.619933 6.934143 6.070893 43 H 2.137701 7.858718 3.943675 6.552954 4.572441 44 H 2.796512 5.162895 2.686056 3.641665 2.566134 45 H 4.096049 4.612303 3.793892 2.552459 3.054504 46 H 4.259897 7.308840 6.155621 2.616336 3.063735 47 H 4.434305 8.529235 6.746500 3.863401 2.518089 48 H 3.080496 7.767285 5.621475 3.718666 2.482417 36 37 38 39 40 36 H 0.000000 37 H 2.325881 0.000000 38 H 4.727376 2.462763 0.000000 39 H 6.303518 4.963821 4.307654 0.000000 40 H 4.756683 4.302175 4.962763 2.477855 0.000000 41 H 8.185668 8.731236 9.991269 7.244405 5.378495 42 H 11.087317 12.182954 13.834122 11.495694 9.443807 43 H 9.715124 11.112975 13.067430 11.479265 9.189042 44 H 5.968688 7.010556 8.964280 8.253716 6.075650 45 H 4.771656 5.425670 7.242024 6.627617 4.575737 46 H 5.813767 6.861271 8.425386 6.309069 3.967795 47 H 5.431312 7.011540 8.900289 7.514634 5.115926 48 H 6.731544 8.111523 9.907713 8.018733 5.635008 41 42 43 44 45 41 H 0.000000 42 H 4.293567 0.000000 43 H 4.956572 2.523471 0.000000 44 H 4.464710 5.955937 4.508864 0.000000 45 H 4.540246 7.164508 6.067225 1.773310 0.000000 46 H 3.522221 6.454286 6.092620 4.758847 4.399476 47 H 4.916160 6.925901 6.015540 4.912901 4.843896 48 H 3.562749 5.188409 4.586914 4.421120 4.745336 46 47 48 46 H 0.000000 47 H 1.776131 0.000000 48 H 1.774148 1.773394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326680 0.0737710 0.0661818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8682416982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8138416382 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000929 0.000666 -0.000778 Rot= 1.000000 -0.000023 0.000001 0.000029 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=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 706. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2392 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2200 1152. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311068 A.U. after 8 cycles NFock= 8 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 -0.000016763 0.000033773 0.000013463 2 9 0.000004290 -0.000018158 -0.000005617 3 9 -0.000002410 0.000002772 0.000006709 4 8 -0.000027532 -0.000017132 0.000008849 5 7 -0.000021185 0.000035027 -0.000021834 6 7 0.000003314 0.000014433 -0.000001098 7 7 -0.000001088 0.000017020 -0.000008595 8 7 -0.000015853 -0.000003694 0.000018196 9 7 0.000032019 0.000001544 0.000031978 10 6 0.000007867 -0.000033063 0.000030163 11 6 0.000013705 -0.000000969 -0.000015512 12 6 -0.000008153 -0.000020202 0.000018805 13 6 0.000047574 0.000010978 -0.000021450 14 6 -0.000091185 -0.000055382 -0.000016815 15 6 0.000037617 0.000015851 -0.000006363 16 6 0.000073048 -0.000000689 -0.000025687 17 6 -0.000006885 -0.000014276 -0.000021754 18 6 -0.000000775 0.000006859 0.000004140 19 6 -0.000045484 -0.000006441 -0.000046350 20 6 -0.000005286 0.000008984 0.000008092 21 6 -0.000010625 -0.000001916 -0.000006803 22 6 0.000015542 -0.000007242 0.000021939 23 6 0.000001186 0.000013320 0.000013332 24 6 0.000026573 -0.000011093 0.000003365 25 6 0.000006320 0.000001777 -0.000001270 26 6 -0.000020169 0.000014735 0.000024491 27 6 -0.000005570 0.000014287 -0.000014035 28 6 0.000037079 -0.000012458 0.000006143 29 6 -0.000034523 0.000005461 0.000016241 30 6 0.000005962 0.000009196 -0.000026503 31 6 0.000012999 -0.000011871 0.000034194 32 1 -0.000001281 0.000004527 0.000001483 33 1 -0.000017039 -0.000003915 0.000013065 34 1 0.000010218 0.000021184 -0.000016814 35 1 0.000000878 -0.000009280 0.000001041 36 1 0.000001944 -0.000008146 -0.000005500 37 1 0.000001980 -0.000008629 -0.000002914 38 1 -0.000001296 0.000000912 -0.000006722 39 1 -0.000004490 0.000004827 0.000002652 40 1 -0.000005760 0.000001483 0.000004327 41 1 0.000006802 -0.000005185 -0.000003740 42 1 0.000002888 0.000002812 -0.000004329 43 1 0.000005717 -0.000001409 -0.000000917 44 1 0.000002847 -0.000010383 0.000004221 45 1 -0.000005527 0.000016102 -0.000003356 46 1 -0.000006875 -0.000007379 -0.000006562 47 1 -0.000003640 0.000003420 -0.000001569 48 1 0.000001024 0.000007627 0.000005220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091185 RMS 0.000018841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060757 RMS 0.000010804 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= -4.83D-07 DEPred=-6.42D-07 R= 7.53D-01 Trust test= 7.53D-01 RLast= 8.85D-03 DXMaxT set to 6.31D-02 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00203 0.00327 0.00370 0.00806 0.00970 Eigenvalues --- 0.01133 0.01202 0.01317 0.01610 0.01685 Eigenvalues --- 0.01782 0.01803 0.01889 0.02048 0.02066 Eigenvalues --- 0.02126 0.02132 0.02156 0.02170 0.02173 Eigenvalues --- 0.02181 0.02187 0.02201 0.02204 0.02212 Eigenvalues --- 0.02217 0.02231 0.02235 0.02245 0.02246 Eigenvalues --- 0.02290 0.02370 0.02463 0.02508 0.02541 Eigenvalues --- 0.03017 0.04460 0.04571 0.04881 0.05043 Eigenvalues --- 0.05428 0.05564 0.05631 0.05639 0.05977 Eigenvalues --- 0.06821 0.08207 0.08350 0.09422 0.12607 Eigenvalues --- 0.15652 0.15898 0.15981 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16026 0.16133 0.16356 0.17035 Eigenvalues --- 0.18853 0.19594 0.21380 0.21984 0.22052 Eigenvalues --- 0.22490 0.22903 0.23284 0.23551 0.23769 Eigenvalues --- 0.23964 0.24397 0.24653 0.24969 0.24989 Eigenvalues --- 0.25000 0.25054 0.25263 0.25759 0.25887 Eigenvalues --- 0.26653 0.28115 0.29171 0.30092 0.30620 Eigenvalues --- 0.31147 0.33142 0.33877 0.34442 0.34487 Eigenvalues --- 0.34531 0.34600 0.34754 0.34981 0.35282 Eigenvalues --- 0.35360 0.35389 0.35393 0.35430 0.35434 Eigenvalues --- 0.35643 0.35881 0.35912 0.36079 0.36384 Eigenvalues --- 0.39433 0.41003 0.41538 0.41866 0.42329 Eigenvalues --- 0.42868 0.43440 0.44546 0.45371 0.46142 Eigenvalues --- 0.46556 0.46781 0.46889 0.47074 0.47462 Eigenvalues --- 0.47776 0.47850 0.48877 0.49649 0.52332 Eigenvalues --- 0.52717 0.53876 0.54260 0.56122 0.59729 Eigenvalues --- 0.63915 0.65283 1.25972 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.70771727D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06064 0.16771 -0.07811 -0.13764 -0.06518 RFO-DIIS coefs: -0.02112 0.03022 0.01957 0.00899 0.01492 Iteration 1 RMS(Cart)= 0.00116584 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00002 0.00006 0.00001 0.00007 3.27937 R2 3.24095 -0.00000 -0.00004 0.00003 -0.00001 3.24094 R3 2.56204 -0.00001 -0.00000 -0.00000 -0.00000 2.56203 R4 2.54402 -0.00001 -0.00002 -0.00002 -0.00004 2.54398 R5 2.65495 -0.00002 -0.00002 -0.00004 -0.00006 2.65489 R6 1.84962 -0.00003 -0.00004 -0.00004 -0.00008 1.84954 R7 2.54945 0.00001 0.00007 -0.00008 -0.00001 2.54944 R8 2.54134 -0.00000 -0.00003 0.00006 0.00003 2.54136 R9 2.72553 0.00001 0.00006 -0.00005 0.00002 2.72554 R10 2.49748 -0.00001 0.00001 -0.00003 -0.00002 2.49745 R11 2.56647 0.00003 0.00002 0.00004 0.00006 2.56653 R12 2.49808 0.00001 0.00010 -0.00011 -0.00001 2.49807 R13 2.46466 0.00001 0.00004 -0.00001 0.00003 2.46469 R14 2.60053 0.00001 0.00003 -0.00002 0.00001 2.60054 R15 2.19832 0.00004 0.00003 0.00001 0.00003 2.19835 R16 2.04402 0.00000 0.00003 -0.00004 -0.00000 2.04401 R17 2.04216 -0.00000 -0.00002 0.00001 -0.00001 2.04215 R18 2.93703 0.00001 0.00016 -0.00009 0.00007 2.93710 R19 2.06081 -0.00001 -0.00006 0.00002 -0.00003 2.06078 R20 2.06195 -0.00001 -0.00005 0.00003 -0.00003 2.06192 R21 2.95321 0.00003 0.00028 -0.00009 0.00019 2.95340 R22 2.87290 -0.00003 0.00011 -0.00016 -0.00005 2.87286 R23 2.89706 -0.00002 -0.00000 -0.00004 -0.00005 2.89702 R24 2.83817 0.00000 0.00017 -0.00017 -0.00000 2.83817 R25 2.06564 -0.00001 -0.00006 0.00002 -0.00004 2.06560 R26 2.06434 -0.00000 0.00000 -0.00001 -0.00001 2.06433 R27 2.06538 0.00000 -0.00006 0.00005 -0.00001 2.06537 R28 2.06568 -0.00000 0.00003 -0.00004 -0.00001 2.06567 R29 2.59182 -0.00000 -0.00001 0.00001 0.00000 2.59182 R30 2.04289 -0.00000 0.00002 -0.00003 -0.00001 2.04289 R31 2.77176 0.00002 -0.00001 0.00007 0.00006 2.77182 R32 2.70043 -0.00002 -0.00009 0.00003 -0.00006 2.70037 R33 2.65159 0.00000 0.00010 -0.00007 0.00003 2.65162 R34 2.65116 0.00001 0.00013 -0.00009 0.00005 2.65121 R35 2.61884 0.00002 -0.00006 0.00008 0.00002 2.61886 R36 2.05122 -0.00001 -0.00001 -0.00001 -0.00002 2.05120 R37 2.65134 -0.00000 0.00013 -0.00011 0.00002 2.65137 R38 2.05058 -0.00001 0.00001 -0.00003 -0.00001 2.05057 R39 2.64964 0.00000 0.00007 -0.00006 0.00001 2.64966 R40 2.62030 0.00001 -0.00007 0.00008 0.00001 2.62031 R41 2.05081 -0.00001 0.00003 -0.00004 -0.00001 2.05080 R42 2.04980 -0.00001 -0.00000 -0.00001 -0.00001 2.04978 R43 2.63566 0.00001 0.00005 -0.00002 0.00003 2.63569 R44 2.63939 -0.00003 -0.00002 -0.00004 -0.00006 2.63933 R45 2.62205 -0.00001 0.00005 -0.00005 -0.00001 2.62204 R46 2.04652 0.00001 0.00000 0.00002 0.00002 2.04653 R47 2.62248 0.00002 0.00005 0.00000 0.00006 2.62254 R48 2.63032 -0.00002 -0.00003 -0.00001 -0.00004 2.63028 R49 2.04968 0.00001 0.00002 0.00000 0.00002 2.04970 R50 2.62003 0.00002 0.00000 0.00003 0.00003 2.62005 R51 2.05020 -0.00000 -0.00001 -0.00001 -0.00001 2.05019 A1 1.56441 -0.00000 0.00010 -0.00011 -0.00001 1.56440 A2 1.85070 -0.00000 -0.00024 0.00030 0.00006 1.85076 A3 1.91562 -0.00000 -0.00017 0.00019 0.00001 1.91563 A4 2.11226 -0.00002 0.00013 -0.00023 -0.00010 2.11216 A5 2.25126 0.00002 0.00005 0.00002 0.00007 2.25133 A6 1.78628 0.00001 0.00034 -0.00035 -0.00000 1.78628 A7 1.78446 -0.00000 0.00025 -0.00026 -0.00001 1.78445 A8 1.96132 0.00001 -0.00004 0.00004 -0.00000 1.96132 A9 2.01080 -0.00001 -0.00038 0.00038 0.00001 2.01081 A10 2.12137 0.00001 0.00018 -0.00018 -0.00000 2.12136 A11 2.15099 0.00000 0.00019 -0.00020 -0.00001 2.15098 A12 1.92756 -0.00000 -0.00004 0.00004 -0.00001 1.92756 A13 2.14397 -0.00002 -0.00010 -0.00002 -0.00012 2.14385 A14 2.21162 0.00002 0.00015 -0.00002 0.00012 2.21174 A15 1.94258 -0.00002 -0.00012 0.00002 -0.00011 1.94248 A16 1.90297 0.00001 0.00009 -0.00008 0.00001 1.90298 A17 1.86610 0.00000 0.00016 -0.00006 0.00009 1.86619 A18 1.93477 0.00000 -0.00004 -0.00004 -0.00008 1.93469 A19 1.91768 0.00002 0.00008 0.00009 0.00017 1.91786 A20 1.89796 -0.00001 -0.00016 0.00007 -0.00009 1.89787 A21 1.91671 0.00000 0.00013 -0.00005 0.00009 1.91680 A22 1.93042 -0.00000 0.00008 -0.00009 -0.00001 1.93041 A23 1.87335 0.00000 -0.00004 0.00005 0.00001 1.87336 A24 1.91053 0.00001 0.00007 -0.00001 0.00006 1.91059 A25 1.90233 -0.00001 -0.00016 -0.00002 -0.00018 1.90215 A26 1.93004 0.00000 -0.00009 0.00011 0.00003 1.93007 A27 1.93974 -0.00001 -0.00014 0.00006 -0.00008 1.93966 A28 1.91448 -0.00002 0.00023 -0.00037 -0.00014 1.91433 A29 1.88994 0.00001 0.00003 0.00002 0.00005 1.88999 A30 1.91370 0.00004 0.00022 0.00008 0.00030 1.91401 A31 1.90946 -0.00001 -0.00019 0.00013 -0.00006 1.90940 A32 1.89586 -0.00001 -0.00016 0.00008 -0.00007 1.89579 A33 1.92102 0.00002 0.00002 0.00015 0.00017 1.92120 A34 1.92903 -0.00001 -0.00008 -0.00001 -0.00009 1.92894 A35 1.92843 -0.00002 0.00001 -0.00013 -0.00011 1.92831 A36 1.89769 -0.00000 0.00003 -0.00001 0.00002 1.89771 A37 1.89438 0.00000 0.00003 0.00001 0.00003 1.89441 A38 1.89250 0.00001 -0.00001 -0.00001 -0.00002 1.89248 A39 1.98200 -0.00001 -0.00008 0.00007 -0.00001 1.98199 A40 2.15589 -0.00005 -0.00001 -0.00017 -0.00018 2.15571 A41 2.14530 0.00006 0.00009 0.00010 0.00019 2.14549 A42 1.92645 0.00001 -0.00012 0.00014 0.00002 1.92647 A43 2.10829 -0.00000 0.00005 -0.00005 0.00001 2.10829 A44 2.24814 -0.00001 0.00007 -0.00009 -0.00003 2.24811 A45 1.99049 -0.00001 0.00013 -0.00013 -0.00000 1.99049 A46 2.08370 0.00001 -0.00008 0.00009 0.00001 2.08371 A47 2.20893 -0.00000 -0.00004 0.00004 -0.00001 2.20892 A48 2.11558 0.00001 -0.00002 0.00006 0.00004 2.11562 A49 2.08943 -0.00000 -0.00007 0.00005 -0.00002 2.08941 A50 2.07817 -0.00001 0.00009 -0.00011 -0.00002 2.07815 A51 2.10695 0.00000 -0.00006 0.00007 0.00001 2.10696 A52 2.09781 -0.00000 0.00009 -0.00008 0.00001 2.09782 A53 2.07826 -0.00000 -0.00003 0.00001 -0.00002 2.07824 A54 2.08866 -0.00000 -0.00006 0.00004 -0.00002 2.08864 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-1.03485 D44 1.03134 -0.00001 0.00001 -0.00001 -0.00000 1.03133 D45 1.03296 -0.00001 -0.00008 0.00015 0.00007 1.03303 D46 -3.13111 0.00002 0.00026 0.00004 0.00031 -3.13081 D47 -1.06479 0.00000 0.00022 -0.00006 0.00016 -1.06462 D48 -0.03411 -0.00001 -0.00010 -0.00030 -0.00040 -0.03451 D49 -3.13675 -0.00001 -0.00041 0.00006 -0.00035 -3.13710 D50 2.04087 -0.00001 -0.00005 -0.00034 -0.00039 2.04048 D51 -1.06177 -0.00001 -0.00036 0.00002 -0.00034 -1.06211 D52 -2.14128 -0.00000 -0.00012 -0.00029 -0.00041 -2.14169 D53 1.03926 -0.00000 -0.00043 0.00007 -0.00036 1.03890 D54 1.00499 0.00000 0.00040 0.00016 0.00056 1.00556 D55 3.10145 0.00000 0.00040 0.00024 0.00064 3.10209 D56 -1.08697 -0.00000 0.00034 0.00014 0.00049 -1.08648 D57 -1.11457 0.00001 0.00006 0.00054 0.00059 -1.11398 D58 0.98189 0.00001 0.00006 0.00061 0.00067 0.98256 D59 3.07666 0.00000 0.00000 0.00051 0.00051 3.07717 D60 3.09113 -0.00000 0.00023 0.00031 0.00054 3.09167 D61 -1.09559 0.00000 0.00023 0.00038 0.00061 -1.09498 D62 0.99918 -0.00001 0.00017 0.00028 0.00046 0.99963 D63 2.33985 -0.00001 -0.00101 0.00004 -0.00097 2.33888 D64 -0.80389 -0.00000 -0.00064 -0.00020 -0.00084 -0.80472 D65 -1.80866 -0.00001 -0.00089 -0.00007 -0.00096 -1.80962 D66 1.33080 -0.00001 -0.00052 -0.00031 -0.00083 1.32997 D67 0.27719 -0.00000 -0.00109 0.00018 -0.00090 0.27629 D68 -2.86654 0.00000 -0.00072 -0.00005 -0.00077 -2.86732 D69 -0.01385 -0.00001 -0.00016 -0.00004 -0.00021 -0.01406 D70 3.14018 -0.00001 -0.00006 -0.00011 -0.00017 3.14001 D71 3.10064 -0.00000 -0.00010 -0.00000 -0.00010 3.10054 D72 -0.02852 0.00000 0.00000 -0.00007 -0.00006 -0.02858 D73 2.85286 0.00001 0.00016 0.00040 0.00056 2.85342 D74 -0.28660 0.00001 0.00018 0.00037 0.00054 -0.28605 D75 -0.30177 0.00000 0.00006 0.00047 0.00052 -0.30124 D76 2.84196 0.00000 0.00007 0.00043 0.00051 2.84247 D77 3.13278 0.00000 -0.00003 0.00008 0.00004 3.13282 D78 -0.02869 0.00000 0.00004 0.00004 0.00008 -0.02861 D79 -0.01094 0.00000 -0.00005 0.00011 0.00006 -0.01088 D80 3.11078 0.00000 0.00003 0.00007 0.00009 3.11087 D81 -3.13621 -0.00000 0.00001 -0.00004 -0.00002 -3.13623 D82 -0.00336 -0.00000 -0.00000 -0.00002 -0.00002 -0.00338 D83 0.00748 -0.00000 0.00003 -0.00007 -0.00004 0.00744 D84 3.14033 -0.00000 0.00001 -0.00005 -0.00004 3.14029 D85 0.00694 -0.00000 0.00004 -0.00009 -0.00005 0.00690 D86 3.13844 -0.00000 0.00007 -0.00008 -0.00001 3.13843 D87 -3.11499 -0.00000 -0.00004 -0.00005 -0.00009 -3.11508 D88 0.01650 -0.00000 -0.00001 -0.00004 -0.00004 0.01646 D89 3.13844 0.00000 0.00005 0.00001 0.00006 3.13850 D90 0.00060 0.00000 -0.00000 0.00002 0.00002 0.00062 D91 0.00689 0.00000 0.00001 0.00000 0.00002 0.00691 D92 -3.13095 -0.00000 -0.00004 0.00002 -0.00002 -3.13097 D93 3.14134 -0.00000 -0.00007 0.00003 -0.00004 3.14130 D94 0.00357 -0.00000 -0.00002 -0.00001 -0.00003 0.00354 D95 -0.00401 0.00000 -0.00002 0.00002 -0.00000 -0.00401 D96 3.14141 0.00000 0.00003 -0.00002 0.00001 3.14142 D97 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00009 D98 -3.13289 0.00000 0.00002 -0.00001 0.00001 -3.13288 D99 3.13765 -0.00000 -0.00004 0.00004 -0.00000 3.13765 D100 0.00486 0.00000 -0.00003 0.00002 -0.00000 0.00486 D101 -3.10371 0.00000 -0.00014 0.00023 0.00009 -3.10362 D102 0.03191 0.00000 -0.00012 0.00025 0.00013 0.03204 D103 0.00092 0.00000 0.00015 -0.00011 0.00004 0.00096 D104 3.13654 0.00000 0.00018 -0.00009 0.00008 3.13662 D105 -0.02755 -0.00001 0.00018 -0.00040 -0.00023 -0.02778 D106 3.10253 -0.00000 0.00008 -0.00015 -0.00007 3.10246 D107 -3.13134 -0.00001 -0.00013 -0.00006 -0.00018 -3.13152 D108 -0.00126 -0.00000 -0.00022 0.00020 -0.00002 -0.00128 D109 3.13931 -0.00000 -0.00007 0.00008 0.00001 3.13932 D110 0.00016 -0.00000 0.00002 -0.00008 -0.00006 0.00010 D111 0.00374 -0.00000 -0.00010 0.00007 -0.00003 0.00371 D112 -3.13541 -0.00000 -0.00001 -0.00010 -0.00010 -3.13551 D113 -3.14009 -0.00000 -0.00003 0.00002 -0.00001 -3.14010 D114 0.00093 -0.00000 0.00006 -0.00010 -0.00004 0.00089 D115 -0.00095 0.00000 -0.00012 0.00018 0.00006 -0.00089 D116 3.14007 0.00000 -0.00003 0.00006 0.00003 3.14010 D117 0.00062 -0.00000 0.00006 -0.00009 -0.00004 0.00058 D118 3.14117 0.00000 0.00008 -0.00009 -0.00001 3.14116 D119 -3.14039 -0.00000 -0.00004 0.00003 -0.00001 -3.14040 D120 0.00017 0.00000 -0.00001 0.00003 0.00002 0.00018 D121 3.13075 0.00001 0.00003 0.00015 0.00018 3.13093 D122 0.00049 0.00000 0.00012 -0.00010 0.00002 0.00051 D123 -0.00983 0.00001 0.00000 0.00015 0.00015 -0.00967 D124 -3.14009 -0.00000 0.00009 -0.00010 -0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.000061 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.007181 0.000006 NO RMS Displacement 0.001166 0.000004 NO Predicted change in Energy=-1.331892D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995694 7.982870 6.705235 2 9 0 -2.015496 10.796552 2.824631 3 9 0 2.461835 9.477968 0.052674 4 8 0 1.049487 8.394617 4.505912 5 7 0 1.083597 11.158896 5.096352 6 7 0 2.107279 10.874674 5.927843 7 7 0 2.703619 12.486962 4.456385 8 7 0 -0.529215 7.361582 6.476316 9 7 0 3.815078 4.266000 11.913464 10 6 0 3.051095 11.697881 5.505757 11 6 0 1.457144 12.112576 4.224843 12 6 0 -0.144422 10.403987 5.144281 13 6 0 -0.084110 9.167733 4.204221 14 6 0 -1.387410 8.321670 4.372018 15 6 0 -1.375895 7.099382 3.446775 16 6 0 -1.519484 7.873770 5.799474 17 6 0 -2.201613 7.295718 8.061179 18 6 0 -0.888136 7.035560 7.764206 19 6 0 3.016026 4.737540 11.211697 20 6 0 0.111893 6.450990 8.664029 21 6 0 -0.089378 6.418954 10.052328 22 6 0 0.857713 5.854787 10.892144 23 6 0 2.034606 5.316997 10.349713 24 6 0 2.251610 5.350939 8.964885 25 6 0 1.294960 5.914392 8.134204 26 6 0 0.062146 9.645004 2.768262 27 6 0 1.202742 9.324446 2.032324 28 6 0 1.349057 9.801659 0.737688 29 6 0 0.392149 10.600705 0.127933 30 6 0 -0.751187 10.926901 0.851618 31 6 0 -0.895203 10.448545 2.144964 32 1 0 4.023428 11.733832 5.978234 33 1 0 0.797857 12.498653 3.460570 34 1 0 0.851974 7.943645 5.351803 35 1 0 -2.242450 8.956159 4.124778 36 1 0 -2.739814 7.102835 8.978678 37 1 0 -0.984868 6.854456 10.484342 38 1 0 0.698321 5.835293 11.965311 39 1 0 3.163408 4.933954 8.549576 40 1 0 1.454171 5.935933 7.061471 41 1 0 1.972117 8.707438 2.479770 42 1 0 0.540974 10.956869 -0.885711 43 1 0 -1.532051 11.548292 0.425992 44 1 0 -0.974384 11.057447 4.873395 45 1 0 -0.277154 10.078611 6.177268 46 1 0 -0.497140 6.483215 3.650374 47 1 0 -2.272553 6.493755 3.600894 48 1 0 -1.345985 7.412369 2.399861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892513 0.000000 3 F 8.733642 5.428527 0.000000 4 O 4.622774 4.241476 4.795800 0.000000 5 N 5.414449 3.859584 5.492153 2.826840 0.000000 6 N 5.916688 5.160746 6.049306 3.048196 1.349105 7 N 7.604363 5.271637 5.339024 4.414283 2.190385 8 N 2.553805 5.229040 7.395177 2.727994 4.350294 9 N 9.344912 12.619453 13.025905 8.919966 10.072041 10 C 7.197480 5.802687 5.917039 3.989697 2.080665 11 C 6.560075 3.968847 5.035628 3.750788 1.344832 12 C 4.053164 3.005962 5.794355 2.422912 1.442295 13 C 4.017000 2.878641 4.879900 1.404908 2.474706 14 C 2.853991 2.985623 5.900038 2.441662 3.831499 15 C 3.744578 3.803318 5.648519 2.946503 5.024924 16 C 1.735367 4.199807 7.172870 2.923046 4.249996 17 C 1.715029 6.301739 9.520825 4.941371 5.874261 18 C 2.541774 6.309945 8.755306 4.027145 5.292171 19 C 8.184201 11.505248 12.136827 7.887271 9.075547 20 C 3.980028 7.583420 9.425511 4.684731 5.986394 21 C 4.700589 8.666770 10.763797 5.996915 6.957343 22 C 6.075169 9.887423 11.541003 6.875425 7.859758 23 C 6.759661 10.151636 11.114189 6.677740 7.913912 24 C 6.290252 9.250168 9.823648 5.530959 7.075462 25 C 4.972953 7.936383 8.909085 4.401849 6.064491 26 C 5.254791 2.376097 3.627785 2.357485 2.958924 27 C 6.423611 3.626555 2.351148 2.647018 3.573188 28 C 7.602399 4.082323 1.346215 4.033487 4.572801 29 C 7.848021 3.620399 2.355802 4.946273 5.047263 30 C 6.926035 2.346966 3.614032 4.796743 4.630120 31 C 5.593540 1.355770 4.073009 3.684361 3.623664 32 H 7.991641 6.876941 6.529912 4.707698 3.122639 33 H 6.731358 3.349108 4.848413 4.242543 2.133631 34 H 4.078954 4.769493 5.746874 0.978733 3.233689 35 H 2.858921 2.264715 6.243765 3.361166 4.105921 36 H 2.451220 7.213908 10.600563 6.002760 6.792831 37 H 4.427007 8.676030 11.295232 6.500179 7.199805 38 H 6.776890 10.748532 12.581334 7.894054 8.698953 39 H 7.115618 9.693612 9.661139 5.726785 7.416217 40 H 4.911024 7.322228 7.917362 3.569282 5.592706 41 H 6.561913 4.514907 2.593132 2.248189 3.693997 42 H 8.886797 4.508646 2.599504 5.991104 6.010020 43 H 7.367725 2.559746 4.514059 5.766779 5.367075 44 H 4.110274 2.312880 6.127129 3.364783 2.072507 45 H 3.472944 3.844144 6.735984 2.718317 2.046225 46 H 4.221837 4.646734 5.537827 2.603354 5.143109 47 H 3.518142 4.379809 6.626449 3.932973 5.938322 48 H 4.645778 3.475827 4.927015 3.337446 5.216359 6 7 8 9 10 6 N 0.000000 7 N 2.262803 0.000000 8 N 4.426482 6.387554 0.000000 9 N 9.078480 11.154711 7.616960 0.000000 10 C 1.321596 1.358149 5.706496 9.842522 0.000000 11 C 2.203471 1.321921 5.620205 11.235813 2.086478 12 C 2.430159 3.594902 3.343443 9.958632 3.466433 13 C 3.269053 4.341924 2.936446 9.932928 4.233811 14 C 4.599052 5.838946 2.467050 10.019368 5.690738 15 C 5.704475 6.832845 3.156539 10.327588 6.707000 16 C 4.709068 6.396876 1.304256 8.880002 5.966598 17 C 5.993880 8.000303 2.305003 7.760146 7.314381 18 C 5.204185 7.318481 1.376145 6.856167 6.508101 19 C 8.149194 10.285202 6.471334 1.163318 9.000297 20 C 5.571110 7.800914 2.454849 5.389489 6.792898 21 C 6.456789 8.714134 3.724226 4.831544 7.642052 22 C 7.169726 9.424017 4.867600 3.509038 8.244140 23 C 7.102534 9.305229 5.075107 2.592295 8.075447 24 C 6.305244 8.453029 4.238944 3.509365 7.272442 25 C 5.489289 7.662203 2.858420 4.832287 6.591016 26 C 3.959496 4.231295 4.394700 11.254017 4.543346 27 C 4.289110 4.257959 5.157672 11.403907 4.595034 28 C 5.353874 4.782719 6.512583 12.713093 5.406206 29 C 6.054394 5.257029 7.186293 13.810998 6.098752 30 C 5.825943 5.231043 6.663182 13.696087 6.059106 31 C 4.848367 4.738073 5.331407 12.483357 5.331889 32 H 2.100552 2.150610 6.331763 9.541430 1.081646 33 H 3.230995 2.150282 6.102897 12.179147 3.146602 34 H 3.240146 4.987193 1.873769 8.084581 4.353634 35 H 5.084475 6.086060 3.317768 10.924965 6.119294 36 H 6.857745 8.892182 3.348956 7.721866 8.167635 37 H 6.818007 9.036942 4.065596 5.637550 8.033311 38 H 7.989465 10.229852 5.827990 3.489920 9.035005 39 H 6.578833 8.603112 4.881317 3.490928 7.418096 40 H 5.109092 7.159858 2.511713 5.648397 6.178224 41 H 4.074849 4.327460 4.903099 10.588553 4.389025 42 H 6.991751 5.962903 8.262618 14.808996 6.906567 43 H 6.630901 5.921661 7.425674 14.614566 6.843363 44 H 3.262195 3.968011 4.053017 10.891522 4.124866 45 H 2.526154 4.200785 2.745034 9.134372 3.761676 46 H 5.590597 6.851240 2.959477 9.580705 6.574584 47 H 6.617407 7.836624 3.472809 10.541393 7.684573 48 H 6.029863 6.810292 4.157785 11.271417 6.880881 11 12 13 14 15 11 C 0.000000 12 C 2.515881 0.000000 13 C 3.323853 1.554244 0.000000 14 C 4.741743 2.545085 1.562872 0.000000 15 C 5.810648 3.913882 2.553529 1.533035 0.000000 16 C 5.413618 2.953316 2.505887 1.501895 2.481026 17 C 7.162828 4.733039 4.781671 3.914768 4.691810 18 C 6.618424 4.331676 4.226832 3.662007 4.345365 19 C 10.278006 8.883163 8.851111 8.889176 9.228288 20 C 7.319128 5.299104 5.225801 4.916168 5.463851 21 C 8.292686 6.322376 6.461901 6.129529 6.763981 22 C 9.163632 7.398474 7.522695 7.323805 7.872200 23 C 9.166646 7.597509 7.555408 7.514725 7.903099 24 C 8.295716 6.772833 6.533560 6.569789 6.831206 25 C 7.329864 5.582824 5.284962 5.210004 5.523555 26 C 3.186936 2.502837 1.520250 2.534652 3.001422 27 C 3.556056 3.558727 2.529365 3.631613 3.687946 28 C 4.184766 4.691625 3.804298 4.784033 4.697533 29 C 4.494957 5.048798 4.346994 5.135474 5.138089 30 C 4.202523 4.366756 3.844426 4.425520 4.666369 31 C 3.553651 3.092178 2.557126 3.118595 3.625282 32 H 3.131076 4.453643 5.157893 6.595450 7.552424 33 H 1.080661 2.847877 3.525041 4.801388 5.820440 34 H 4.360764 2.662547 1.921351 2.473403 3.050461 35 H 4.864153 2.745417 2.170139 1.093068 2.158293 36 H 8.081517 5.686498 5.840548 4.953369 5.697564 37 H 8.531857 6.466975 6.752965 6.298830 7.052677 38 H 9.994746 8.252856 8.482445 8.257751 8.858090 39 H 8.552618 7.242861 6.881378 7.045463 7.164701 40 H 6.796866 5.118068 4.579816 4.582519 4.735918 41 H 3.860757 3.802320 2.722806 3.875028 3.837985 42 H 5.319097 6.093953 5.431313 6.189238 6.109422 43 H 4.866721 5.049475 4.694530 5.099326 5.379806 44 H 2.728782 1.090517 2.193491 2.811841 4.226433 45 H 3.310101 1.091122 2.181714 2.752896 4.187915 46 H 5.986564 4.210537 2.771998 2.166394 1.092394 47 H 6.772821 4.711783 3.507626 2.172414 1.092946 48 H 5.768886 4.233837 2.815909 2.172083 1.093107 16 17 18 19 20 16 C 0.000000 17 C 2.432026 0.000000 18 C 2.227413 1.371531 0.000000 19 C 7.726510 6.610129 5.692853 0.000000 20 C 3.590455 2.535607 1.466786 4.226170 0.000000 21 C 4.716827 3.032314 2.500743 3.716830 1.403179 22 C 5.971821 4.410229 3.771764 2.451260 2.424088 23 C 6.314532 5.205600 4.263886 1.428976 2.797194 24 C 5.532237 4.942675 3.759997 2.451277 2.424668 25 C 4.148641 3.760241 2.481899 3.717259 1.402961 26 C 3.850594 6.217614 5.715916 10.202951 6.705540 27 C 4.868921 7.214739 6.516536 10.420586 7.309324 28 C 6.129189 8.515897 7.875804 11.752827 8.693931 29 C 6.576997 8.977022 8.524204 12.810592 9.495452 30 C 5.864569 8.201645 7.933799 12.642441 9.045023 31 C 4.513827 6.829979 6.574527 11.406969 7.713164 32 H 6.756916 7.923803 7.027583 8.795005 7.100847 33 H 5.677155 7.565247 7.156064 11.190850 8.007544 34 H 2.414354 4.133391 3.110031 7.021438 3.707638 35 H 2.121050 4.272468 4.332241 9.781245 5.694173 36 H 3.491544 1.081050 2.215441 6.611406 2.942131 37 H 4.824190 2.747163 2.727874 4.584488 2.163148 38 H 6.862332 5.077865 4.648308 2.672967 3.409024 39 H 6.175359 5.882169 4.631259 2.673422 3.409728 40 H 3.767025 4.026561 2.681309 4.593464 2.152948 41 H 4.889450 7.110914 6.237106 9.648647 6.840837 42 H 7.644782 10.048515 9.604171 13.825818 10.568094 43 H 6.509729 8.765202 8.638794 13.542628 9.826000 44 H 3.360142 5.081207 4.953767 9.799933 6.063691 45 H 2.558796 3.872616 3.485948 8.044723 4.415312 46 H 2.756349 4.797977 4.169122 8.518411 5.050613 47 H 2.702833 4.532363 4.420784 9.432798 5.596672 48 H 3.435165 5.726799 5.397019 10.189716 6.503034 21 22 23 24 25 21 C 0.000000 22 C 1.385841 0.000000 23 C 2.411235 1.403042 0.000000 24 C 2.793459 2.431284 1.402138 0.000000 25 C 2.418713 2.793022 2.410899 1.386610 0.000000 26 C 7.967934 8.999785 8.949896 7.850533 6.650611 27 C 8.627394 9.521239 9.269876 8.059112 6.990702 28 C 10.013706 10.905603 10.628885 9.397354 8.355969 29 C 10.780191 11.773221 11.623254 10.445542 9.320782 30 C 10.267065 11.363408 11.377410 10.292387 9.074581 31 C 8.911417 10.034365 10.111106 9.077408 7.824727 32 H 7.858839 8.290443 8.015050 7.266413 6.779280 33 H 9.011171 9.968592 10.028261 9.137871 8.089652 34 H 5.030483 5.921042 5.768622 4.662130 3.472155 35 H 6.797719 8.063917 8.383706 7.524681 6.151513 36 H 2.940277 4.261593 5.278640 5.289956 4.290097 37 H 1.085449 2.135590 3.391036 3.878673 3.406535 38 H 2.149567 1.085115 2.159733 3.413190 3.878094 39 H 3.878673 3.413472 2.159030 1.085235 2.150556 40 H 3.400159 3.877680 3.395957 2.145020 1.084698 41 H 8.174996 8.952517 8.569423 7.307593 6.342892 42 H 11.858782 12.839371 12.659931 11.462415 10.361175 43 H 11.002624 12.151843 12.248686 11.208744 9.957376 44 H 7.008580 8.163920 8.485095 7.727325 6.498755 45 H 5.333333 6.431071 6.739919 6.042875 4.862290 46 H 6.415248 7.394171 7.256097 6.089474 4.862089 47 H 6.811229 7.960475 8.092152 7.109604 5.797733 48 H 7.818323 8.910735 8.889270 7.764774 6.488545 26 27 28 29 30 26 C 0.000000 27 C 1.394747 0.000000 28 C 2.409131 1.387524 0.000000 29 C 2.827296 2.431584 1.387786 0.000000 30 C 2.445055 2.789223 2.385408 1.391884 0.000000 31 C 1.396673 2.382784 2.726828 2.397674 1.386473 32 H 5.509889 5.415867 6.192646 6.978265 7.051969 33 H 3.027189 3.504199 3.871909 3.856588 3.417100 34 H 3.192669 3.612283 4.998936 5.878795 5.632194 35 H 2.761486 4.047634 5.008609 5.061661 4.101373 36 H 7.272061 8.290424 9.587305 10.018980 9.199305 37 H 8.271716 9.073208 10.446553 11.098909 10.460821 38 H 9.975186 10.540060 11.925394 12.764263 12.310147 39 H 8.076844 8.099087 9.381472 10.522168 10.511804 40 H 5.841796 6.069395 7.412497 8.423891 8.266537 41 H 2.147148 1.082980 2.149505 3.407623 3.872115 42 H 3.911750 3.408471 2.150101 1.084655 2.165385 43 H 3.413238 3.873613 3.383587 2.165480 1.084911 44 H 2.738791 3.976789 4.907082 4.959379 4.030080 45 H 3.453181 4.465357 5.684214 6.108600 5.413579 46 H 3.329840 3.685143 4.785839 5.491097 5.257748 47 H 4.009298 4.748778 5.679457 6.002427 5.433770 48 H 2.665186 3.207356 3.966709 4.283486 3.886229 31 32 33 34 35 31 C 0.000000 32 H 6.367013 0.000000 33 H 2.966516 4.162678 0.000000 34 H 4.428428 4.981572 4.932322 0.000000 35 H 2.821693 7.100140 4.715284 3.479402 0.000000 36 H 7.829177 8.728702 8.489964 5.173212 5.219437 37 H 9.081340 8.318435 9.185230 5.559072 6.814890 38 H 10.966341 9.038484 10.804670 6.943144 8.936549 39 H 9.375612 7.320504 9.419049 4.962531 8.061034 40 H 7.074975 6.433515 7.514422 2.704905 5.604546 41 H 3.371213 5.060256 4.088296 3.175953 4.531058 42 H 3.392049 7.735948 4.618793 6.934178 6.070856 43 H 2.137728 7.856536 3.942121 6.552913 4.572180 44 H 2.796671 5.162973 2.685887 3.641459 2.565897 45 H 4.096133 4.612416 3.793771 2.552334 3.055323 46 H 4.260112 7.309134 6.156179 2.616834 3.063759 47 H 4.433643 8.529334 6.745807 3.864004 2.517696 48 H 3.080023 7.765977 5.620628 3.718499 2.482393 36 37 38 39 40 36 H 0.000000 37 H 2.325629 0.000000 38 H 4.727305 2.462740 0.000000 39 H 6.303666 4.963854 4.307704 0.000000 40 H 4.756769 4.302167 4.962770 2.477884 0.000000 41 H 8.186138 8.732152 9.992361 7.245751 5.379730 42 H 11.087079 12.183436 13.834886 11.496839 9.444651 43 H 9.714381 11.113141 13.067853 11.479957 9.189432 44 H 5.967331 7.010561 8.964603 8.254259 6.075810 45 H 4.771565 5.426503 7.242841 6.628183 4.576143 46 H 5.814149 6.861400 8.425385 6.308883 3.967709 47 H 5.432298 7.012139 8.900738 7.514793 5.116173 48 H 6.731968 8.111751 9.907784 8.018489 5.634833 41 42 43 44 45 41 H 0.000000 42 H 4.293550 0.000000 43 H 4.956575 2.523446 0.000000 44 H 4.464734 5.955983 4.509026 0.000000 45 H 4.539915 7.164241 6.067280 1.773226 0.000000 46 H 3.523452 6.455024 6.092838 4.758901 4.400052 47 H 4.916761 6.925674 6.014706 4.912411 4.844637 48 H 3.562778 5.188361 4.586571 4.420753 4.745529 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774161 1.773375 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327226 0.0737546 0.0661717 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8464484385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7920454371 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000707 0.000180 -0.000014 Rot= 1.000000 -0.000001 -0.000005 0.000020 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3176. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2835 2428. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2254 855. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311078 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010063 0.000007073 0.000007558 2 9 0.000006524 0.000002890 -0.000007058 3 9 0.000004447 0.000003011 -0.000000495 4 8 -0.000020235 -0.000011528 0.000012322 5 7 -0.000031821 0.000033874 0.000005920 6 7 0.000016796 0.000004873 -0.000014381 7 7 0.000002747 0.000000442 0.000000525 8 7 -0.000013286 0.000014296 -0.000011998 9 7 -0.000016880 -0.000023638 0.000002039 10 6 0.000007249 -0.000005054 0.000025484 11 6 0.000002164 -0.000014021 0.000000162 12 6 -0.000000758 -0.000027102 -0.000011351 13 6 -0.000001019 0.000019011 -0.000016572 14 6 -0.000019084 -0.000022921 0.000001752 15 6 0.000019759 0.000011615 0.000009228 16 6 0.000057194 -0.000017677 -0.000012549 17 6 -0.000006486 -0.000000343 -0.000011782 18 6 0.000006415 -0.000004336 0.000005477 19 6 0.000037591 0.000049335 0.000001972 20 6 0.000000892 0.000001161 0.000001228 21 6 0.000000375 -0.000000916 -0.000017441 22 6 0.000011392 -0.000009568 -0.000004315 23 6 -0.000024659 -0.000016859 0.000004245 24 6 0.000001492 -0.000004050 0.000006770 25 6 -0.000006448 0.000011063 0.000007686 26 6 -0.000006643 -0.000006226 0.000006157 27 6 0.000003046 0.000006336 -0.000003114 28 6 -0.000002266 -0.000002520 0.000015173 29 6 0.000000049 0.000003306 0.000000248 30 6 0.000005144 0.000001872 -0.000008897 31 6 -0.000009612 -0.000009856 0.000016187 32 1 -0.000000273 0.000006657 0.000001258 33 1 -0.000007848 0.000004024 0.000004240 34 1 0.000002364 0.000002414 -0.000006529 35 1 0.000000951 -0.000002256 0.000000016 36 1 -0.000000038 -0.000003011 -0.000001842 37 1 -0.000001817 -0.000003411 -0.000000480 38 1 0.000000015 -0.000002005 -0.000002615 39 1 -0.000002028 0.000002060 0.000003487 40 1 -0.000001927 0.000002395 -0.000001034 41 1 0.000003174 0.000000680 -0.000002193 42 1 0.000000820 0.000001765 0.000000863 43 1 0.000001328 -0.000000853 -0.000001478 44 1 -0.000006886 0.000002286 -0.000005580 45 1 0.000001458 0.000000177 0.000003952 46 1 -0.000001969 -0.000001430 -0.000002331 47 1 -0.000003527 -0.000005681 -0.000001780 48 1 0.000002188 0.000002645 0.000001866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057194 RMS 0.000011823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053604 RMS 0.000007353 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= -1.00D-07 DEPred=-1.33D-07 R= 7.51D-01 Trust test= 7.51D-01 RLast= 4.37D-03 DXMaxT set to 6.31D-02 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00193 0.00298 0.00356 0.00799 0.00957 Eigenvalues --- 0.01111 0.01161 0.01314 0.01630 0.01639 Eigenvalues --- 0.01802 0.01882 0.02037 0.02055 0.02072 Eigenvalues --- 0.02125 0.02136 0.02166 0.02170 0.02173 Eigenvalues --- 0.02179 0.02197 0.02201 0.02204 0.02217 Eigenvalues --- 0.02226 0.02232 0.02244 0.02246 0.02271 Eigenvalues --- 0.02370 0.02452 0.02495 0.02538 0.02857 Eigenvalues --- 0.03333 0.04524 0.04722 0.04905 0.05121 Eigenvalues --- 0.05415 0.05576 0.05632 0.05720 0.06000 Eigenvalues --- 0.06844 0.08403 0.08507 0.09412 0.12452 Eigenvalues --- 0.14853 0.15700 0.15976 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16018 0.16026 0.16126 0.16339 0.16620 Eigenvalues --- 0.18819 0.19405 0.20812 0.22027 0.22421 Eigenvalues --- 0.22463 0.22898 0.23231 0.23532 0.23719 Eigenvalues --- 0.24339 0.24423 0.24700 0.24970 0.24977 Eigenvalues --- 0.25005 0.25088 0.25286 0.25870 0.26126 Eigenvalues --- 0.26616 0.28210 0.29137 0.30075 0.30556 Eigenvalues --- 0.31219 0.33114 0.33941 0.34435 0.34496 Eigenvalues --- 0.34538 0.34611 0.34824 0.35035 0.35276 Eigenvalues --- 0.35359 0.35386 0.35405 0.35430 0.35446 Eigenvalues --- 0.35638 0.35884 0.35920 0.36082 0.36463 Eigenvalues --- 0.39266 0.41060 0.41516 0.41820 0.42331 Eigenvalues --- 0.42990 0.43547 0.44533 0.45372 0.46300 Eigenvalues --- 0.46561 0.46792 0.46930 0.47151 0.47354 Eigenvalues --- 0.47810 0.47839 0.49276 0.49818 0.52289 Eigenvalues --- 0.52774 0.53776 0.54204 0.56186 0.59820 Eigenvalues --- 0.64112 0.65977 1.25849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.63263119D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05227 0.25970 -0.19848 -0.08518 -0.12958 RFO-DIIS coefs: 0.04666 0.05206 -0.00538 0.00126 0.00666 Iteration 1 RMS(Cart)= 0.00037188 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27937 0.00001 0.00007 -0.00002 0.00006 3.27943 R2 3.24094 -0.00001 -0.00003 0.00002 -0.00001 3.24092 R3 2.56203 -0.00001 -0.00001 0.00000 -0.00001 2.56203 R4 2.54398 0.00000 -0.00002 -0.00001 -0.00002 2.54395 R5 2.65489 -0.00001 0.00003 -0.00007 -0.00004 2.65485 R6 1.84954 -0.00001 -0.00006 0.00001 -0.00005 1.84949 R7 2.54944 0.00002 -0.00004 0.00005 0.00001 2.54945 R8 2.54136 -0.00001 0.00005 -0.00004 0.00001 2.54137 R9 2.72554 0.00002 0.00008 -0.00005 0.00002 2.72556 R10 2.49745 -0.00001 -0.00001 -0.00000 -0.00002 2.49744 R11 2.56653 0.00000 0.00005 -0.00002 0.00003 2.56656 R12 2.49807 0.00001 -0.00003 0.00003 0.00000 2.49807 R13 2.46469 -0.00002 0.00002 -0.00002 -0.00001 2.46468 R14 2.60054 0.00000 0.00000 0.00001 0.00001 2.60055 R15 2.19835 -0.00000 0.00003 -0.00002 0.00001 2.19837 R16 2.04401 0.00000 -0.00001 0.00001 0.00000 2.04402 R17 2.04215 0.00000 -0.00002 0.00002 0.00000 2.04215 R18 2.93710 -0.00000 0.00014 -0.00012 0.00003 2.93712 R19 2.06078 0.00001 -0.00005 0.00005 -0.00000 2.06078 R20 2.06192 0.00000 -0.00005 0.00004 -0.00001 2.06191 R21 2.95340 -0.00002 0.00021 -0.00014 0.00006 2.95346 R22 2.87286 -0.00001 0.00007 -0.00011 -0.00005 2.87281 R23 2.89702 -0.00002 0.00001 -0.00005 -0.00005 2.89697 R24 2.83817 -0.00002 0.00000 -0.00003 -0.00003 2.83814 R25 2.06560 -0.00000 -0.00006 0.00005 -0.00002 2.06558 R26 2.06433 -0.00000 0.00000 -0.00001 -0.00001 2.06431 R27 2.06537 0.00001 -0.00004 0.00005 0.00001 2.06538 R28 2.06567 -0.00000 0.00001 -0.00001 -0.00000 2.06567 R29 2.59182 0.00000 0.00001 -0.00001 0.00000 2.59182 R30 2.04289 -0.00000 0.00001 -0.00001 -0.00000 2.04288 R31 2.77182 -0.00000 0.00002 -0.00000 0.00002 2.77185 R32 2.70037 0.00001 -0.00008 0.00006 -0.00001 2.70036 R33 2.65162 -0.00001 0.00008 -0.00008 -0.00000 2.65162 R34 2.65121 -0.00001 0.00010 -0.00010 0.00001 2.65122 R35 2.61886 0.00001 -0.00002 0.00004 0.00002 2.61888 R36 2.05120 0.00000 -0.00002 0.00001 -0.00001 2.05119 R37 2.65137 -0.00001 0.00009 -0.00010 -0.00001 2.65136 R38 2.05057 -0.00000 0.00000 -0.00001 -0.00001 2.05056 R39 2.64966 -0.00001 0.00005 -0.00006 -0.00000 2.64966 R40 2.62031 0.00001 -0.00003 0.00004 0.00001 2.62032 R41 2.05080 -0.00000 0.00001 -0.00002 -0.00001 2.05079 R42 2.04978 0.00000 -0.00001 0.00000 -0.00001 2.04978 R43 2.63569 0.00000 0.00003 -0.00002 0.00001 2.63570 R44 2.63933 -0.00000 -0.00002 -0.00001 -0.00003 2.63930 R45 2.62204 -0.00001 0.00002 -0.00003 -0.00001 2.62202 R46 2.04653 0.00000 0.00001 -0.00000 0.00001 2.04654 R47 2.62254 -0.00000 0.00005 -0.00002 0.00002 2.62256 R48 2.63028 -0.00000 -0.00004 0.00002 -0.00002 2.63026 R49 2.04970 -0.00000 0.00002 -0.00001 0.00001 2.04971 R50 2.62005 0.00001 0.00001 0.00001 0.00002 2.62008 R51 2.05019 -0.00000 -0.00001 0.00000 -0.00001 2.05018 A1 1.56440 -0.00001 -0.00001 -0.00000 -0.00001 1.56439 A2 1.85076 0.00000 0.00009 -0.00006 0.00003 1.85079 A3 1.91563 -0.00001 0.00006 -0.00009 -0.00003 1.91561 A4 2.11216 -0.00000 -0.00013 0.00006 -0.00007 2.11209 A5 2.25133 0.00002 0.00006 0.00001 0.00007 2.25140 A6 1.78628 0.00002 -0.00010 0.00014 0.00004 1.78632 A7 1.78445 0.00001 -0.00009 0.00010 0.00001 1.78446 A8 1.96132 -0.00000 -0.00009 0.00009 0.00000 1.96133 A9 2.01081 -0.00001 0.00012 -0.00015 -0.00003 2.01077 A10 2.12136 0.00001 -0.00008 0.00011 0.00003 2.12140 A11 2.15098 0.00000 -0.00004 0.00004 0.00000 2.15099 A12 1.92756 0.00000 0.00001 -0.00000 0.00000 1.92756 A13 2.14385 -0.00000 -0.00006 -0.00000 -0.00007 2.14379 A14 2.21174 0.00000 0.00005 0.00001 0.00006 2.21180 A15 1.94248 0.00002 -0.00003 0.00003 0.00001 1.94248 A16 1.90298 -0.00000 0.00013 -0.00010 0.00003 1.90302 A17 1.86619 -0.00001 0.00003 -0.00005 -0.00002 1.86617 A18 1.93469 -0.00001 0.00002 -0.00006 -0.00004 1.93465 A19 1.91786 -0.00000 -0.00000 0.00006 0.00005 1.91791 A20 1.89787 0.00000 -0.00015 0.00012 -0.00003 1.89784 A21 1.91680 0.00001 0.00000 0.00004 0.00004 1.91684 A22 1.93041 -0.00002 -0.00005 -0.00005 -0.00010 1.93031 A23 1.87336 0.00000 -0.00000 0.00001 0.00000 1.87337 A24 1.91059 -0.00000 0.00006 -0.00004 0.00002 1.91061 A25 1.90215 -0.00000 -0.00006 0.00001 -0.00005 1.90210 A26 1.93007 0.00001 0.00005 0.00002 0.00007 1.93014 A27 1.93966 0.00000 -0.00006 0.00002 -0.00005 1.93962 A28 1.91433 -0.00003 -0.00019 0.00005 -0.00014 1.91419 A29 1.88999 0.00001 0.00020 -0.00015 0.00005 1.89004 A30 1.91401 0.00001 0.00022 -0.00007 0.00015 1.91416 A31 1.90940 -0.00001 -0.00007 0.00007 -0.00000 1.90940 A32 1.89579 0.00001 -0.00010 0.00009 -0.00001 1.89577 A33 1.92120 0.00001 0.00011 -0.00002 0.00009 1.92129 A34 1.92894 0.00000 -0.00010 0.00006 -0.00003 1.92890 A35 1.92831 -0.00001 -0.00003 -0.00005 -0.00008 1.92824 A36 1.89771 -0.00000 0.00001 -0.00000 0.00001 1.89772 A37 1.89441 0.00000 0.00003 -0.00001 0.00002 1.89443 A38 1.89248 0.00000 -0.00003 0.00002 -0.00001 1.89247 A39 1.98199 0.00001 0.00004 -0.00004 -0.00000 1.98198 A40 2.15571 -0.00001 -0.00006 -0.00006 -0.00012 2.15559 A41 2.14549 0.00001 0.00002 0.00010 0.00013 2.14561 A42 1.92647 0.00000 -0.00002 0.00004 0.00002 1.92649 A43 2.10829 -0.00000 0.00001 0.00000 0.00001 2.10830 A44 2.24811 -0.00000 0.00001 -0.00003 -0.00002 2.24809 A45 1.99049 -0.00000 0.00008 -0.00008 -0.00000 1.99048 A46 2.08371 -0.00000 -0.00006 0.00006 0.00000 2.08372 A47 2.20892 0.00000 -0.00002 0.00002 0.00000 2.20892 A48 2.11562 0.00001 0.00000 0.00003 0.00003 2.11565 A49 2.08941 -0.00000 -0.00005 0.00004 -0.00001 2.08940 A50 2.07815 -0.00000 0.00005 -0.00007 -0.00002 2.07813 A51 2.10696 0.00000 -0.00003 0.00004 0.00001 2.10697 A52 2.09782 -0.00000 0.00006 -0.00005 0.00000 2.09782 A53 2.07824 -0.00000 -0.00002 0.00001 -0.00001 2.07823 A54 2.08864 0.00000 -0.00005 0.00005 -0.00000 2.08864 A55 2.10163 -0.00000 -0.00005 0.00005 -0.00000 2.10163 A56 2.09287 -0.00000 0.00010 -0.00010 0.00000 2.09287 A57 2.09246 0.00000 -0.00005 0.00005 -0.00000 2.09245 A58 2.09358 0.00000 -0.00006 0.00006 -0.00000 2.09358 A59 2.09714 -0.00001 0.00011 -0.00011 0.00000 2.09715 A60 2.08833 0.00000 -0.00008 0.00007 -0.00001 2.08832 A61 2.09289 -0.00000 0.00010 -0.00009 0.00001 2.09290 A62 2.10196 0.00000 -0.00001 0.00002 0.00001 2.10196 A63 2.10710 0.00000 0.00000 0.00002 0.00002 2.10712 A64 2.08250 -0.00001 0.00002 -0.00005 -0.00004 2.08246 A65 2.09355 0.00000 -0.00002 0.00004 0.00002 2.09357 A66 2.10008 -0.00001 0.00002 -0.00003 -0.00000 2.10008 A67 2.13673 0.00001 0.00002 -0.00002 -0.00000 2.13673 A68 2.04575 0.00000 -0.00004 0.00004 -0.00000 2.04575 A69 2.09384 0.00000 0.00004 -0.00002 0.00002 2.09385 A70 2.08738 0.00000 -0.00000 0.00001 0.00001 2.08739 A71 2.10196 -0.00000 -0.00004 0.00001 -0.00003 2.10193 A72 2.07059 -0.00000 0.00001 0.00001 0.00001 2.07061 A73 2.07696 -0.00000 0.00004 -0.00003 0.00002 2.07698 A74 2.13563 0.00000 -0.00005 0.00002 -0.00003 2.13560 A75 2.06336 -0.00000 0.00004 -0.00002 0.00002 2.06338 A76 2.10025 0.00000 -0.00002 0.00000 -0.00002 2.10023 A77 2.11958 -0.00000 -0.00001 0.00001 -0.00000 2.11957 A78 2.08229 0.00000 -0.00003 0.00002 -0.00001 2.08228 A79 2.11938 -0.00000 -0.00001 0.00000 -0.00000 2.11937 A80 2.08152 0.00000 0.00003 -0.00002 0.00001 2.08154 A81 2.08329 0.00001 -0.00001 0.00002 0.00000 2.08329 A82 2.05433 -0.00000 -0.00003 0.00003 -0.00001 2.05433 A83 2.14551 -0.00001 0.00005 -0.00004 0.00000 2.14551 A84 3.14158 -0.00001 -0.00003 -0.00011 -0.00013 3.14145 A85 3.14137 0.00005 0.00008 0.00119 0.00127 3.14264 D1 0.00080 -0.00001 0.00001 -0.00017 -0.00016 0.00064 D2 3.14055 -0.00000 0.00024 -0.00021 0.00003 3.14058 D3 0.00743 0.00000 -0.00003 0.00017 0.00014 0.00757 D4 -3.10967 0.00000 0.00004 0.00002 0.00006 -3.10961 D5 1.28166 -0.00000 0.00006 -0.00032 -0.00026 1.28140 D6 -0.82902 0.00001 0.00002 -0.00027 -0.00025 -0.82927 D7 -2.93599 -0.00000 -0.00001 -0.00028 -0.00029 -2.93628 D8 0.00843 0.00000 0.00005 0.00001 0.00006 0.00849 D9 3.06156 0.00000 0.00001 -0.00016 -0.00015 3.06141 D10 -0.01005 -0.00000 -0.00004 -0.00001 -0.00005 -0.01010 D11 3.13938 0.00000 0.00010 -0.00005 0.00004 3.13942 D12 -3.05406 0.00000 0.00001 0.00017 0.00018 -3.05388 D13 0.09536 0.00001 0.00015 0.00013 0.00028 0.09564 D14 -1.55653 0.00001 0.00037 -0.00011 0.00026 -1.55627 D15 2.58713 0.00000 0.00027 0.00001 0.00028 2.58741 D16 0.53810 0.00001 0.00036 -0.00005 0.00032 0.53842 D17 1.47787 0.00000 0.00032 -0.00032 0.00000 1.47787 D18 -0.66165 -0.00000 0.00022 -0.00020 0.00002 -0.66163 D19 -2.71068 0.00000 0.00031 -0.00026 0.00006 -2.71062 D20 -0.00441 -0.00000 -0.00005 0.00000 -0.00005 -0.00446 D21 3.12929 -0.00000 0.00002 -0.00004 -0.00002 3.12927 D22 -0.00132 0.00000 0.00002 -0.00001 0.00002 -0.00130 D23 -3.13488 0.00000 -0.00004 0.00003 -0.00001 -3.13489 D24 0.00673 0.00000 0.00001 0.00001 0.00002 0.00675 D25 3.14010 -0.00000 -0.00013 0.00005 -0.00008 3.14003 D26 -0.00888 0.00000 0.00001 0.00012 0.00012 -0.00876 D27 3.13454 -0.00000 -0.00022 0.00016 -0.00006 3.13449 D28 0.01497 -0.00000 -0.00003 0.00002 -0.00001 0.01496 D29 -3.13812 -0.00000 -0.00001 -0.00000 -0.00001 -3.13813 D30 0.94274 0.00000 -0.00017 0.00007 -0.00010 0.94263 D31 3.06532 -0.00002 -0.00019 0.00001 -0.00018 3.06513 D32 -1.10491 -0.00000 -0.00013 0.00003 -0.00011 -1.10502 D33 3.06389 0.00001 -0.00001 -0.00007 -0.00008 3.06381 D34 -1.09671 -0.00001 -0.00003 -0.00013 -0.00016 -1.09688 D35 1.01624 0.00000 0.00003 -0.00012 -0.00009 1.01615 D36 -1.12104 0.00001 -0.00019 0.00007 -0.00012 -1.12116 D37 1.00154 -0.00001 -0.00021 0.00001 -0.00020 1.00134 D38 3.11449 0.00000 -0.00015 0.00003 -0.00012 3.11437 D39 -1.03983 -0.00000 0.00008 0.00001 0.00009 -1.03974 D40 1.07951 0.00000 0.00019 -0.00004 0.00016 1.07966 D41 -3.13749 -0.00000 0.00008 0.00001 0.00009 -3.13740 D42 3.12899 0.00000 0.00007 0.00001 0.00009 3.12907 D43 -1.03485 0.00001 0.00018 -0.00003 0.00015 -1.03470 D44 1.03133 0.00000 0.00007 0.00001 0.00008 1.03142 D45 1.03303 -0.00000 0.00008 0.00001 0.00008 1.03312 D46 -3.13081 0.00000 0.00019 -0.00004 0.00015 -3.13066 D47 -1.06462 -0.00000 0.00008 0.00000 0.00008 -1.06454 D48 -0.03451 -0.00001 0.00001 -0.00021 -0.00020 -0.03471 D49 -3.13710 -0.00001 -0.00006 -0.00002 -0.00008 -3.13719 D50 2.04048 0.00000 -0.00002 -0.00015 -0.00017 2.04031 D51 -1.06211 0.00000 -0.00009 0.00004 -0.00005 -1.06216 D52 -2.14169 0.00000 0.00004 -0.00017 -0.00013 -2.14182 D53 1.03890 0.00001 -0.00003 0.00002 -0.00001 1.03889 D54 1.00556 -0.00001 0.00029 -0.00002 0.00027 1.00583 D55 3.10209 -0.00001 0.00031 0.00001 0.00032 3.10241 D56 -1.08648 -0.00001 0.00019 0.00004 0.00024 -1.08624 D57 -1.11398 0.00001 0.00042 -0.00004 0.00038 -1.11360 D58 0.98256 0.00001 0.00044 -0.00001 0.00043 0.98299 D59 3.07717 0.00001 0.00033 0.00002 0.00035 3.07752 D60 3.09167 -0.00000 0.00045 -0.00014 0.00030 3.09197 D61 -1.09498 0.00000 0.00047 -0.00012 0.00035 -1.09463 D62 0.99963 -0.00000 0.00036 -0.00008 0.00027 0.99990 D63 2.33888 -0.00000 -0.00018 -0.00019 -0.00037 2.33851 D64 -0.80472 0.00000 0.00007 -0.00023 -0.00017 -0.80489 D65 -1.80962 -0.00000 -0.00024 -0.00018 -0.00042 -1.81003 D66 1.32997 0.00000 0.00001 -0.00023 -0.00022 1.32975 D67 0.27629 0.00000 -0.00025 -0.00008 -0.00034 0.27595 D68 -2.86732 0.00001 -0.00001 -0.00013 -0.00014 -2.86745 D69 -0.01406 -0.00000 0.00004 -0.00014 -0.00011 -0.01416 D70 3.14001 -0.00000 0.00002 -0.00012 -0.00010 3.13990 D71 3.10054 0.00000 -0.00004 0.00002 -0.00002 3.10052 D72 -0.02858 0.00000 -0.00006 0.00004 -0.00002 -0.02860 D73 2.85342 0.00001 0.00024 0.00021 0.00044 2.85386 D74 -0.28605 0.00001 0.00028 0.00015 0.00043 -0.28563 D75 -0.30124 0.00001 0.00026 0.00018 0.00044 -0.30081 D76 2.84247 0.00000 0.00030 0.00012 0.00042 2.84289 D77 3.13282 0.00000 0.00001 0.00001 0.00002 3.13284 D78 -0.02861 0.00000 0.00009 -0.00004 0.00004 -0.02857 D79 -0.01088 0.00000 -0.00003 0.00007 0.00003 -0.01085 D80 3.11087 0.00000 0.00004 0.00001 0.00006 3.11093 D81 -3.13623 0.00000 -0.00002 0.00002 -0.00001 -3.13624 D82 -0.00338 -0.00000 -0.00000 -0.00001 -0.00001 -0.00339 D83 0.00744 -0.00000 0.00002 -0.00004 -0.00002 0.00742 D84 3.14029 -0.00000 0.00004 -0.00006 -0.00003 3.14026 D85 0.00690 0.00000 0.00003 -0.00004 -0.00000 0.00689 D86 3.13843 -0.00000 0.00005 -0.00007 -0.00002 3.13842 D87 -3.11508 0.00000 -0.00005 0.00002 -0.00003 -3.11511 D88 0.01646 -0.00000 -0.00003 -0.00001 -0.00004 0.01642 D89 3.13850 -0.00000 0.00001 -0.00007 -0.00006 3.13844 D90 0.00062 -0.00000 -0.00001 -0.00003 -0.00004 0.00058 D91 0.00691 -0.00000 -0.00001 -0.00004 -0.00005 0.00686 D92 -3.13097 -0.00000 -0.00003 0.00000 -0.00003 -3.13100 D93 3.14130 0.00000 -0.00002 0.00010 0.00007 3.14137 D94 0.00354 0.00000 -0.00000 0.00005 0.00004 0.00359 D95 -0.00401 0.00000 -0.00000 0.00005 0.00005 -0.00396 D96 3.14142 0.00000 0.00002 0.00001 0.00002 3.14144 D97 -0.00009 -0.00000 0.00000 -0.00002 -0.00002 -0.00011 D98 -3.13288 -0.00000 -0.00002 0.00000 -0.00002 -3.13290 D99 3.13765 0.00000 -0.00002 0.00003 0.00001 3.13766 D100 0.00486 0.00000 -0.00004 0.00005 0.00001 0.00487 D101 -3.10362 0.00000 0.00005 0.00008 0.00012 -3.10350 D102 0.03204 0.00000 0.00007 0.00005 0.00013 0.03217 D103 0.00096 0.00000 0.00011 -0.00010 0.00001 0.00097 D104 3.13662 -0.00000 0.00014 -0.00012 0.00001 3.13664 D105 -0.02778 0.00000 0.00010 -0.00019 -0.00010 -0.02788 D106 3.10246 -0.00000 -0.00008 -0.00004 -0.00013 3.10234 D107 -3.13152 0.00000 0.00003 -0.00001 0.00002 -3.13150 D108 -0.00128 -0.00000 -0.00015 0.00014 -0.00001 -0.00129 D109 3.13932 -0.00000 -0.00004 0.00003 -0.00001 3.13931 D110 0.00010 0.00000 -0.00002 0.00001 -0.00002 0.00008 D111 0.00371 -0.00000 -0.00007 0.00006 -0.00001 0.00370 D112 -3.13551 0.00000 -0.00005 0.00003 -0.00002 -3.13553 D113 -3.14010 0.00000 -0.00002 0.00003 0.00001 -3.14009 D114 0.00089 0.00000 0.00000 -0.00002 -0.00002 0.00087 D115 -0.00089 -0.00000 -0.00004 0.00006 0.00002 -0.00087 D116 3.14010 -0.00000 -0.00002 0.00001 -0.00001 3.14009 D117 0.00058 0.00000 0.00001 -0.00002 -0.00002 0.00056 D118 3.14116 -0.00000 -0.00002 -0.00001 -0.00003 3.14113 D119 -3.14040 0.00000 -0.00002 0.00003 0.00001 -3.14039 D120 0.00018 -0.00000 -0.00004 0.00004 -0.00001 0.00018 D121 3.13093 -0.00000 -0.00009 0.00007 -0.00002 3.13091 D122 0.00051 0.00000 0.00009 -0.00008 0.00001 0.00053 D123 -0.00967 -0.00000 -0.00006 0.00006 -0.00000 -0.00968 D124 -3.14009 0.00000 0.00012 -0.00009 0.00003 -3.14006 Item Value Threshold Converged? Maximum Force 0.000054 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002073 0.000006 NO RMS Displacement 0.000372 0.000004 NO Predicted change in Energy=-7.472328D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995506 7.983281 6.705272 2 9 0 -2.015761 10.796289 2.824581 3 9 0 2.461893 9.478664 0.052690 4 8 0 1.049318 8.394374 4.505602 5 7 0 1.083532 11.158593 5.096378 6 7 0 2.107203 10.873994 5.927766 7 7 0 2.703847 12.486403 4.456594 8 7 0 -0.529147 7.361474 6.476246 9 7 0 3.814643 4.265515 11.913692 10 6 0 3.051193 11.697069 5.505838 11 6 0 1.457288 12.112324 4.225007 12 6 0 -0.144545 10.403749 5.144166 13 6 0 -0.084247 9.167539 4.204021 14 6 0 -1.387513 8.321368 4.371850 15 6 0 -1.375868 7.099115 3.446605 16 6 0 -1.519390 7.873648 5.799365 17 6 0 -2.201456 7.296131 8.061226 18 6 0 -0.888029 7.035744 7.764226 19 6 0 3.016177 4.737986 11.211873 20 6 0 0.111985 6.451210 8.664107 21 6 0 -0.089406 6.418976 10.052383 22 6 0 0.857697 5.854860 10.892233 23 6 0 2.034722 5.317316 10.349856 24 6 0 2.251837 5.351404 8.965049 25 6 0 1.295177 5.914818 8.134346 26 6 0 0.061984 9.644955 2.768132 27 6 0 1.202666 9.324647 2.032207 28 6 0 1.349042 9.802107 0.737678 29 6 0 0.392069 10.601167 0.128012 30 6 0 -0.751341 10.927119 0.851666 31 6 0 -0.895398 10.448500 2.144923 32 1 0 4.023548 11.732736 5.978291 33 1 0 0.798003 12.498679 3.460872 34 1 0 0.851944 7.943525 5.351563 35 1 0 -2.242629 8.955751 4.124637 36 1 0 -2.739612 7.103472 8.978796 37 1 0 -0.985011 6.854262 10.484367 38 1 0 0.698209 5.835233 11.965379 39 1 0 3.163727 4.934592 8.549780 40 1 0 1.454451 5.936500 7.061627 41 1 0 1.972081 8.707625 2.479577 42 1 0 0.540939 10.957542 -0.885556 43 1 0 -1.532221 11.548525 0.426099 44 1 0 -0.974467 11.057244 4.873245 45 1 0 -0.277383 10.078374 6.177134 46 1 0 -0.497229 6.482832 3.650319 47 1 0 -2.272636 6.493589 3.600506 48 1 0 -1.345739 7.412197 2.399729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892104 0.000000 3 F 8.733625 5.428526 0.000000 4 O 4.622569 4.241431 4.795777 0.000000 5 N 5.413843 3.859786 5.491887 2.826853 0.000000 6 N 5.915942 5.160875 6.048906 3.047981 1.349113 7 N 7.603768 5.272064 5.338483 4.414133 2.190394 8 N 2.553825 5.229019 7.395328 2.727980 4.350044 9 N 9.344921 12.619690 13.026520 8.920443 10.072203 10 C 7.196765 5.802979 5.916537 3.989457 2.080697 11 C 6.559580 3.969284 5.035238 3.750777 1.344836 12 C 4.052616 3.005996 5.794171 2.422945 1.442306 13 C 4.016734 2.878616 4.879874 1.404886 2.474733 14 C 2.853910 2.985628 5.900203 2.441590 3.831560 15 C 3.744848 3.803350 5.648833 2.946301 5.024913 16 C 1.735397 4.199710 7.172933 2.922882 4.249737 17 C 1.715022 6.301432 9.520867 4.941268 5.873677 18 C 2.541784 6.309800 8.755434 4.027135 5.291725 19 C 8.184237 11.505222 12.137077 7.887445 9.075164 20 C 3.980047 7.583343 9.425712 4.684832 5.985988 21 C 4.700598 8.666767 10.764045 5.997139 6.957136 22 C 6.075195 9.887441 11.541277 6.875675 7.859549 23 C 6.759701 10.151617 11.114446 6.677920 7.913552 24 C 6.290308 9.250110 9.823876 5.531039 7.074955 25 C 4.973002 7.936289 8.909286 4.401866 6.063927 26 C 5.254567 2.376085 3.627787 2.357452 2.958951 27 C 6.423507 3.626550 2.351140 2.646999 3.573051 28 C 7.602329 4.082335 1.346202 4.033460 4.572616 29 C 7.847887 3.620387 2.355813 4.946231 5.047129 30 C 6.925832 2.346969 3.614036 4.796709 4.630110 31 C 5.593258 1.355767 4.073011 3.684312 3.623739 32 H 7.990872 6.877215 6.529346 4.707390 3.122676 33 H 6.730948 3.349667 4.848167 4.242634 2.133597 34 H 4.078846 4.769448 5.746880 0.978709 3.233483 35 H 2.858706 2.264773 6.243934 3.361129 4.106110 36 H 2.451216 7.213545 10.600592 6.002657 6.792173 37 H 4.427000 8.676079 11.295508 6.500467 7.199761 38 H 6.776900 10.748577 12.581627 7.894350 8.698840 39 H 7.115677 9.693529 9.661351 5.726796 7.415618 40 H 4.911050 7.322055 7.917516 3.569110 5.591962 41 H 6.561867 4.514912 2.593105 2.248198 3.693834 42 H 8.886695 4.508640 2.599509 5.991065 6.009856 43 H 7.367508 2.559762 4.514056 5.766745 5.367095 44 H 4.109765 2.312881 6.126845 3.364780 2.072539 45 H 3.472253 3.844083 6.735881 2.718458 2.046215 46 H 4.222023 4.646902 5.538442 2.603326 5.143213 47 H 3.518706 4.379643 6.626721 3.932881 5.938330 48 H 4.646027 3.475847 4.927163 3.337015 5.216202 6 7 8 9 10 6 N 0.000000 7 N 2.262785 0.000000 8 N 4.425942 6.387186 0.000000 9 N 9.078472 11.154604 7.617039 0.000000 10 C 1.321587 1.358164 5.705953 9.842329 0.000000 11 C 2.203461 1.321922 5.620016 11.235899 2.086503 12 C 2.430129 3.594932 3.343321 9.958894 3.466442 13 C 3.268904 4.341903 2.936463 9.933288 4.233701 14 C 4.598892 5.839000 2.467118 10.019568 5.690640 15 C 5.704178 6.832790 3.156659 10.327742 6.706748 16 C 4.708582 6.396584 1.304252 8.880063 5.966149 17 C 5.993104 7.999643 2.305005 7.760127 7.313589 18 C 5.203476 7.317902 1.376150 6.856192 6.507360 19 C 8.148534 10.284421 6.471335 1.163325 8.999383 20 C 5.570411 7.800287 2.454866 5.389503 6.792101 21 C 6.456372 8.713712 3.724302 4.831507 7.641511 22 C 7.169302 9.423538 4.867664 3.508978 8.243547 23 C 7.101887 9.304519 5.075121 2.592294 8.074587 24 C 6.304364 8.452141 4.238914 3.509418 7.271353 25 C 5.488333 7.661327 2.858367 4.832326 6.589921 26 C 3.959387 4.231332 4.394750 11.254425 4.543300 27 C 4.288828 4.257687 5.157782 11.404429 4.594730 28 C 5.353575 4.782393 6.512715 12.713628 5.405881 29 C 6.054194 5.256906 7.186399 13.811472 6.098602 30 C 5.825881 5.231176 6.663264 13.696481 6.059158 31 C 4.848357 4.738296 5.331438 12.483695 5.332003 32 H 2.100564 2.150625 6.331107 9.541070 1.081647 33 H 3.230971 2.150315 6.102842 12.179297 3.146637 34 H 3.239650 4.986808 1.873795 8.084979 4.353112 35 H 5.084483 6.086323 3.317801 10.925119 6.119402 36 H 6.856911 8.891429 3.348952 7.721779 8.166761 37 H 6.817818 9.036744 4.065723 5.637487 8.033024 38 H 7.989189 10.229492 5.828069 3.489820 9.034563 39 H 6.577818 8.602064 4.881251 3.491026 7.416828 40 H 5.107893 7.158800 2.511550 5.648471 6.176910 41 H 4.074484 4.327036 4.903227 10.589141 4.388566 42 H 6.991532 5.962731 8.262743 14.809494 6.906388 43 H 6.630893 5.921889 7.425755 14.614923 6.843499 44 H 3.262251 3.968134 4.052979 10.891788 4.124983 45 H 2.526152 4.200785 2.744886 9.134665 3.761678 46 H 5.590361 6.851265 2.959544 9.580818 6.574383 47 H 6.617180 7.836587 3.473163 10.541743 7.684376 48 H 6.029419 6.810096 4.157811 11.271497 6.880483 11 12 13 14 15 11 C 0.000000 12 C 2.515939 0.000000 13 C 3.323933 1.554260 0.000000 14 C 4.741920 2.545143 1.562906 0.000000 15 C 5.810761 3.913882 2.553496 1.533009 0.000000 16 C 5.413464 2.953117 2.505776 1.501880 2.481124 17 C 7.162311 4.732591 4.781503 3.914729 4.692029 18 C 6.618024 4.331391 4.226781 3.662038 4.345555 19 C 10.277514 8.883024 8.851190 8.889265 9.228455 20 C 7.318720 5.298902 5.225832 4.916244 5.464047 21 C 8.292453 6.322346 6.462040 6.129652 6.764161 22 C 9.163365 7.398456 7.522850 7.323934 7.872379 23 C 9.166206 7.597382 7.555497 7.514823 7.903278 24 C 8.295140 6.772591 6.533572 6.569858 6.831395 25 C 7.329276 5.582515 5.284927 5.210055 5.523762 26 C 3.187047 2.502790 1.520226 2.534726 3.001506 27 C 3.555889 3.558613 2.529349 3.631739 3.688137 28 C 4.184529 4.691472 3.804278 4.784196 4.697828 29 C 4.494848 5.048636 4.346955 5.135617 5.138387 30 C 4.202640 4.366654 3.844401 4.425646 4.666621 31 C 3.553899 3.092126 2.557091 3.118665 3.625411 32 H 3.131100 4.453647 5.157737 6.595276 7.552057 33 H 1.080661 2.847912 3.525213 4.801696 5.820756 34 H 4.360556 2.662462 1.921332 2.473413 3.050416 35 H 4.864506 2.745559 2.170200 1.093060 2.158262 36 H 8.080909 5.686000 5.840361 4.953322 5.697803 37 H 8.531801 6.467070 6.753175 6.298989 7.052858 38 H 9.994570 8.252910 8.482640 8.257892 8.858256 39 H 8.551926 7.242551 6.881337 7.045504 7.164877 40 H 6.796118 5.117593 4.579642 4.582494 4.736113 41 H 3.860507 3.802233 2.722814 3.875147 3.838126 42 H 5.318935 6.093777 5.431276 6.189399 6.109765 43 H 4.866902 5.049387 4.694509 5.099454 5.380070 44 H 2.728889 1.090515 2.193476 2.811942 4.226488 45 H 3.310111 1.091118 2.181765 2.752909 4.187892 46 H 5.986784 4.210648 2.772146 2.166433 1.092388 47 H 6.772925 4.711795 3.507604 2.172370 1.092951 48 H 5.768865 4.233697 2.815681 2.172004 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.432027 0.000000 18 C 2.227415 1.371532 0.000000 19 C 7.726512 6.610173 5.692872 0.000000 20 C 3.590468 2.535620 1.466797 4.226178 0.000000 21 C 4.716894 3.032303 2.500773 3.716826 1.403178 22 C 5.971880 4.410247 3.771800 2.451248 2.424101 23 C 6.314548 5.205645 4.263913 1.428969 2.797210 24 C 5.532217 4.942740 3.760019 2.451268 2.424687 25 C 4.148606 3.760294 2.481905 3.717251 1.402964 26 C 3.850538 6.217473 5.715895 10.203057 6.705597 27 C 4.868929 7.214707 6.516604 10.420775 7.309468 28 C 6.129236 8.515886 7.875889 11.753018 8.694085 29 C 6.577027 8.976944 8.524239 12.810731 9.495552 30 C 5.864581 8.201503 7.933786 12.642525 9.045072 31 C 4.513776 6.829777 6.574460 11.407015 7.713165 32 H 6.756385 7.922926 7.026726 8.793845 7.099891 33 H 5.677127 7.564821 7.155782 11.190472 8.007257 34 H 2.414257 4.133358 3.110067 7.021583 3.707762 35 H 2.121022 4.272326 4.332202 9.781283 5.694183 36 H 3.491546 1.081048 2.215430 6.611450 2.942122 37 H 4.824308 2.747107 2.727913 4.584474 2.163145 38 H 6.862406 5.077863 4.648340 2.672957 3.409030 39 H 6.175307 5.882239 4.631270 2.673419 3.409741 40 H 3.766906 4.026593 2.681267 4.593470 2.152924 41 H 4.889467 7.110945 6.237222 9.648895 6.841037 42 H 7.644837 10.048461 9.604227 13.825971 10.568212 43 H 6.509752 8.765038 8.638766 13.542684 9.826027 44 H 3.360049 5.080817 4.953555 9.799820 6.063544 45 H 2.558537 3.872046 3.485591 8.044618 4.415084 46 H 2.756371 4.798119 4.169253 8.518545 5.050764 47 H 2.703132 4.532898 4.421270 9.433271 5.597166 48 H 3.435203 5.726977 5.397133 10.189779 6.503145 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411238 1.403038 0.000000 24 C 2.793462 2.431282 1.402138 0.000000 25 C 2.418701 2.793014 2.410896 1.386616 0.000000 26 C 7.968072 8.999944 8.950010 7.850593 6.650634 27 C 8.627607 9.521475 9.270075 8.059263 6.990822 28 C 10.013913 10.905832 10.629086 9.397523 8.356112 29 C 10.780338 11.773389 11.623402 10.445668 9.320882 30 C 10.267166 11.363529 11.377506 10.292456 9.074625 31 C 8.911487 10.034456 10.111161 9.077422 7.824709 32 H 7.858158 8.289684 8.013963 7.265058 6.777960 33 H 9.011010 9.968401 10.027938 9.137458 8.089237 34 H 5.030716 5.921282 5.768784 4.662197 3.472173 35 H 6.797777 8.063988 8.383751 7.524701 6.151512 36 H 2.940190 4.261561 5.278676 5.290038 4.290165 37 H 1.085446 2.135587 3.391030 3.878672 3.406525 38 H 2.149569 1.085110 2.159727 3.413185 3.878082 39 H 3.878671 3.413467 2.159028 1.085230 2.150560 40 H 3.400132 3.877669 3.395961 2.145035 1.084695 41 H 8.175270 8.952816 8.569680 7.307793 6.343058 42 H 11.858939 12.839549 12.660096 11.462564 10.361301 43 H 11.002696 12.151933 12.248755 11.208794 9.957404 44 H 7.008590 8.163935 8.485002 7.727128 6.498508 45 H 5.333299 6.431068 6.739815 6.042654 4.861977 46 H 6.415359 7.394288 7.256239 6.089651 4.862289 47 H 6.811665 7.960919 8.092631 7.110117 5.798273 48 H 7.818438 8.910839 8.889351 7.764847 6.488637 26 27 28 29 30 26 C 0.000000 27 C 1.394754 0.000000 28 C 2.409141 1.387516 0.000000 29 C 2.827284 2.431569 1.387799 0.000000 30 C 2.445053 2.789218 2.385425 1.391872 0.000000 31 C 1.396659 2.382777 2.726843 2.397668 1.386485 32 H 5.509804 5.415519 6.192281 6.978099 7.052012 33 H 3.027434 3.504186 3.871813 3.856591 3.417342 34 H 3.192650 3.612288 4.998937 5.878778 5.632177 35 H 2.761584 4.047766 5.008783 5.061822 4.101532 36 H 7.271893 8.290373 9.587271 10.018866 9.199116 37 H 8.271907 9.073464 10.446796 11.099087 10.460960 38 H 9.975375 10.540322 11.925643 12.764447 12.310285 39 H 8.076867 8.099204 9.381616 10.522278 10.511855 40 H 5.841721 6.069432 7.412582 8.423942 8.266523 41 H 2.147166 1.082984 2.149484 3.407608 3.872115 42 H 3.911742 3.408456 2.150104 1.084659 2.165377 43 H 3.413237 3.873606 3.383597 2.165464 1.084908 44 H 2.738666 3.976593 4.906829 4.959099 4.029865 45 H 3.453160 4.465319 5.684124 6.108466 5.413466 46 H 3.330164 3.685627 4.786416 5.491646 5.258205 47 H 4.009289 4.748913 5.679668 6.002588 5.433842 48 H 2.665073 3.207321 3.966854 4.283714 3.886449 31 32 33 34 35 31 C 0.000000 32 H 6.367104 0.000000 33 H 2.966912 4.162717 0.000000 34 H 4.428390 4.980961 4.932246 0.000000 35 H 2.821807 7.100187 4.715757 3.479415 0.000000 36 H 7.828931 8.727740 8.489432 5.173180 5.219271 37 H 9.081459 8.318046 9.185209 5.559369 6.814985 38 H 10.966457 9.037900 10.804541 6.943421 8.936632 39 H 9.375600 7.318921 9.418548 4.962521 8.061035 40 H 7.074879 6.431969 7.513891 2.704715 5.604479 41 H 3.371213 5.059724 4.088213 3.175982 4.531178 42 H 3.392048 7.735754 4.618726 6.934167 6.071034 43 H 2.137745 7.856675 3.942408 6.552897 4.572345 44 H 2.796527 5.163097 2.685922 3.641402 2.566110 45 H 4.096055 4.612424 3.793733 2.552357 3.055359 46 H 4.260432 7.308787 6.156617 2.616892 3.063777 47 H 4.433602 8.529036 6.746068 3.864132 2.517510 48 H 3.080076 7.765463 5.620850 3.718258 2.482393 36 37 38 39 40 36 H 0.000000 37 H 2.325397 0.000000 38 H 4.727232 2.462732 0.000000 39 H 6.303769 4.963848 4.307697 0.000000 40 H 4.756840 4.302140 4.962755 2.477911 0.000000 41 H 8.186160 8.732469 9.992689 7.245907 5.379801 42 H 11.086989 12.183619 13.835076 11.496978 9.444739 43 H 9.714161 11.113248 13.067957 11.479992 9.189410 44 H 5.966876 7.010696 8.964687 8.253994 6.075416 45 H 4.770946 5.426591 7.242914 6.627909 4.575663 46 H 5.814306 6.861494 8.425478 6.309070 3.967941 47 H 5.432866 7.012532 8.901149 7.515306 5.116726 48 H 6.732185 8.111891 9.907886 8.018537 5.634895 41 42 43 44 45 41 H 0.000000 42 H 4.293532 0.000000 43 H 4.956573 2.523429 0.000000 44 H 4.464583 5.955685 4.508830 0.000000 45 H 4.539931 7.164090 6.067154 1.773200 0.000000 46 H 3.523895 6.455617 6.093279 4.759049 4.400120 47 H 4.916916 6.925881 6.014770 4.912439 4.844660 48 H 3.562646 5.188654 4.586851 4.420689 4.745385 46 47 48 46 H 0.000000 47 H 1.776138 0.000000 48 H 1.774166 1.773370 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327476 0.0737555 0.0661712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8725030191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8180994237 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000279 0.000016 0.000043 Rot= 1.000000 0.000001 -0.000003 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3335 927. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311082 A.U. after 6 cycles NFock= 6 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 -0.000003105 -0.000010005 0.000001818 2 9 0.000005155 0.000002241 -0.000005408 3 9 0.000010224 0.000001709 -0.000005121 4 8 0.000001057 -0.000001798 -0.000000515 5 7 -0.000016310 0.000021712 0.000007279 6 7 0.000011593 -0.000000662 0.000000335 7 7 0.000001726 0.000001794 0.000001783 8 7 -0.000015481 0.000009242 -0.000019012 9 7 -0.000003283 0.000024790 -0.000007745 10 6 -0.000007034 0.000000362 0.000005540 11 6 -0.000005217 -0.000015382 0.000007085 12 6 0.000002253 -0.000020849 -0.000015329 13 6 -0.000015043 0.000016250 -0.000010584 14 6 0.000016296 -0.000000783 0.000007347 15 6 0.000003824 0.000005436 0.000010128 16 6 0.000024484 -0.000016492 0.000000973 17 6 -0.000003236 0.000006531 -0.000005102 18 6 0.000008220 -0.000008348 0.000007652 19 6 0.000003908 -0.000040853 0.000015855 20 6 0.000002426 -0.000001234 -0.000003432 21 6 0.000001411 -0.000005702 -0.000014203 22 6 0.000006709 -0.000000250 -0.000011131 23 6 -0.000002507 0.000017860 0.000000027 24 6 -0.000005903 0.000006887 0.000004390 25 6 -0.000008135 0.000005900 0.000007624 26 6 0.000002319 -0.000006735 0.000000572 27 6 0.000007974 0.000000024 0.000000809 28 6 -0.000021015 0.000004354 0.000015957 29 6 0.000014458 0.000001157 -0.000007870 30 6 0.000003547 -0.000002475 0.000001395 31 6 -0.000015373 -0.000000023 0.000004777 32 1 -0.000001966 0.000005814 0.000001362 33 1 -0.000001678 0.000006161 -0.000000197 34 1 -0.000000131 -0.000007066 0.000008416 35 1 -0.000001341 0.000002600 -0.000001623 36 1 -0.000001321 -0.000000637 -0.000000549 37 1 -0.000003016 -0.000002335 0.000001467 38 1 -0.000000060 -0.000001009 0.000000316 39 1 0.000001263 0.000002254 0.000002091 40 1 0.000001597 0.000000055 -0.000002050 41 1 0.000000487 0.000003484 -0.000000644 42 1 -0.000000212 0.000001197 0.000002796 43 1 -0.000001061 -0.000000630 -0.000001431 44 1 -0.000004996 0.000006326 -0.000006596 45 1 0.000002927 -0.000003624 0.000005029 46 1 0.000001235 0.000001290 -0.000000333 47 1 -0.000000504 -0.000007366 -0.000002348 48 1 0.000002836 -0.000001172 -0.000001598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040853 RMS 0.000008636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031994 RMS 0.000004941 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= -4.40D-08 DEPred=-7.47D-08 R= 5.88D-01 Trust test= 5.88D-01 RLast= 2.28D-03 DXMaxT set to 6.31D-02 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00216 0.00274 0.00355 0.00813 0.00894 Eigenvalues --- 0.01043 0.01152 0.01315 0.01600 0.01639 Eigenvalues --- 0.01802 0.01887 0.02047 0.02064 0.02125 Eigenvalues --- 0.02132 0.02155 0.02164 0.02170 0.02174 Eigenvalues --- 0.02190 0.02200 0.02204 0.02217 0.02220 Eigenvalues --- 0.02229 0.02241 0.02244 0.02258 0.02302 Eigenvalues --- 0.02370 0.02451 0.02509 0.02544 0.03099 Eigenvalues --- 0.04371 0.04521 0.04818 0.05080 0.05387 Eigenvalues --- 0.05559 0.05604 0.05635 0.05983 0.06316 Eigenvalues --- 0.06871 0.08314 0.08479 0.09398 0.12492 Eigenvalues --- 0.15055 0.15724 0.15975 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16025 0.16067 0.16105 0.16380 0.16684 Eigenvalues --- 0.18837 0.19390 0.20527 0.22025 0.22403 Eigenvalues --- 0.22648 0.22971 0.23234 0.23520 0.23711 Eigenvalues --- 0.24309 0.24439 0.24672 0.24970 0.24992 Eigenvalues --- 0.25031 0.25104 0.25241 0.25833 0.26098 Eigenvalues --- 0.26746 0.28200 0.29093 0.30073 0.30469 Eigenvalues --- 0.31197 0.33113 0.34007 0.34433 0.34498 Eigenvalues --- 0.34540 0.34605 0.34826 0.35020 0.35282 Eigenvalues --- 0.35360 0.35384 0.35395 0.35432 0.35449 Eigenvalues --- 0.35642 0.35886 0.35914 0.36146 0.36561 Eigenvalues --- 0.39377 0.41104 0.41567 0.41883 0.42331 Eigenvalues --- 0.43110 0.43698 0.44693 0.45376 0.46398 Eigenvalues --- 0.46567 0.46779 0.46883 0.47033 0.47336 Eigenvalues --- 0.47792 0.47866 0.48888 0.49828 0.52326 Eigenvalues --- 0.53104 0.53937 0.54299 0.56172 0.59753 Eigenvalues --- 0.64400 0.66061 1.26252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.68833465D-08. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73105 0.27694 0.13603 -0.12121 -0.03034 RFO-DIIS coefs: -0.06416 0.04364 0.03352 -0.00548 0.00000 Iteration 1 RMS(Cart)= 0.00050489 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27943 0.00000 0.00003 -0.00001 0.00002 3.27944 R2 3.24092 -0.00001 -0.00001 0.00000 -0.00001 3.24091 R3 2.56203 -0.00001 -0.00001 -0.00000 -0.00001 2.56202 R4 2.54395 0.00001 0.00000 0.00000 0.00001 2.54396 R5 2.65485 0.00001 0.00004 -0.00003 0.00000 2.65485 R6 1.84949 0.00001 -0.00001 0.00002 0.00001 1.84950 R7 2.54945 0.00001 -0.00003 0.00005 0.00002 2.54947 R8 2.54137 -0.00001 0.00003 -0.00004 -0.00001 2.54136 R9 2.72556 0.00000 0.00003 -0.00003 0.00001 2.72557 R10 2.49744 -0.00000 -0.00001 0.00000 -0.00001 2.49743 R11 2.56656 -0.00000 0.00002 -0.00002 -0.00000 2.56656 R12 2.49807 0.00000 -0.00003 0.00003 0.00000 2.49808 R13 2.46468 -0.00003 0.00000 -0.00003 -0.00002 2.46465 R14 2.60055 0.00000 -0.00000 0.00001 0.00000 2.60055 R15 2.19837 -0.00002 0.00001 -0.00002 -0.00001 2.19836 R16 2.04402 0.00000 -0.00001 0.00001 0.00000 2.04402 R17 2.04215 0.00000 -0.00001 0.00001 0.00000 2.04216 R18 2.93712 -0.00001 0.00006 -0.00007 -0.00001 2.93711 R19 2.06078 0.00001 -0.00002 0.00003 0.00001 2.06079 R20 2.06191 0.00001 -0.00002 0.00003 0.00001 2.06192 R21 2.95346 -0.00001 0.00007 -0.00009 -0.00002 2.95344 R22 2.87281 -0.00000 0.00003 -0.00004 -0.00002 2.87279 R23 2.89697 -0.00001 0.00002 -0.00004 -0.00002 2.89695 R24 2.83814 -0.00001 -0.00000 -0.00001 -0.00001 2.83813 R25 2.06558 0.00000 -0.00002 0.00003 0.00001 2.06559 R26 2.06431 -0.00000 0.00000 -0.00001 -0.00000 2.06431 R27 2.06538 0.00001 -0.00002 0.00003 0.00001 2.06539 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.59182 0.00000 0.00001 -0.00000 0.00000 2.59182 R30 2.04288 0.00000 0.00000 -0.00000 0.00000 2.04289 R31 2.77185 -0.00001 0.00001 -0.00002 -0.00001 2.77183 R32 2.70036 0.00001 -0.00003 0.00004 0.00002 2.70037 R33 2.65162 -0.00001 0.00003 -0.00004 -0.00002 2.65161 R34 2.65122 -0.00001 0.00004 -0.00005 -0.00002 2.65120 R35 2.61888 -0.00000 -0.00001 0.00001 0.00000 2.61888 R36 2.05119 0.00000 -0.00001 0.00001 0.00000 2.05120 R37 2.65136 -0.00001 0.00003 -0.00005 -0.00002 2.65134 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64966 -0.00001 0.00002 -0.00003 -0.00001 2.64965 R40 2.62032 -0.00000 -0.00001 0.00001 0.00000 2.62032 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 2.63570 -0.00000 0.00001 -0.00001 -0.00000 2.63570 R44 2.63930 0.00001 0.00000 0.00001 0.00001 2.63931 R45 2.62202 -0.00001 0.00001 -0.00002 -0.00001 2.62201 R46 2.04654 -0.00000 0.00000 -0.00001 -0.00000 2.04654 R47 2.62256 -0.00001 0.00001 -0.00002 -0.00001 2.62255 R48 2.63026 0.00000 -0.00001 0.00001 0.00000 2.63026 R49 2.04971 -0.00000 0.00000 -0.00001 -0.00000 2.04971 R50 2.62008 0.00000 0.00000 0.00001 0.00001 2.62008 R51 2.05018 0.00000 -0.00000 0.00000 0.00000 2.05018 A1 1.56439 -0.00000 -0.00002 0.00001 -0.00000 1.56438 A2 1.85079 0.00000 0.00007 -0.00006 0.00001 1.85079 A3 1.91561 -0.00000 0.00007 -0.00008 -0.00002 1.91559 A4 2.11209 0.00000 -0.00010 0.00008 -0.00002 2.11208 A5 2.25140 0.00000 0.00002 -0.00000 0.00002 2.25142 A6 1.78632 0.00000 -0.00012 0.00014 0.00001 1.78633 A7 1.78446 0.00000 -0.00009 0.00010 0.00000 1.78447 A8 1.96133 0.00000 -0.00004 0.00004 0.00001 1.96133 A9 2.01077 -0.00000 0.00014 -0.00015 -0.00001 2.01076 A10 2.12140 0.00000 -0.00008 0.00010 0.00002 2.12142 A11 2.15099 -0.00000 -0.00006 0.00005 -0.00001 2.15098 A12 1.92756 0.00000 0.00001 -0.00000 0.00001 1.92757 A13 2.14379 0.00000 0.00000 0.00001 0.00001 2.14379 A14 2.21180 -0.00001 -0.00001 -0.00000 -0.00001 2.21179 A15 1.94248 0.00002 0.00001 0.00004 0.00005 1.94253 A16 1.90302 -0.00001 0.00007 -0.00006 0.00001 1.90302 A17 1.86617 -0.00001 -0.00003 -0.00003 -0.00006 1.86611 A18 1.93465 -0.00000 0.00004 -0.00004 0.00001 1.93466 A19 1.91791 -0.00001 -0.00004 0.00002 -0.00002 1.91789 A20 1.89784 0.00001 -0.00005 0.00007 0.00002 1.89785 A21 1.91684 0.00000 -0.00003 0.00003 -0.00000 1.91684 A22 1.93031 -0.00001 0.00002 -0.00007 -0.00004 1.93027 A23 1.87337 -0.00000 -0.00002 0.00001 -0.00000 1.87336 A24 1.91061 -0.00000 0.00002 -0.00004 -0.00002 1.91060 A25 1.90210 0.00000 0.00001 0.00002 0.00003 1.90213 A26 1.93014 0.00001 -0.00000 0.00004 0.00004 1.93018 A27 1.93962 0.00001 0.00000 0.00000 0.00000 1.93962 A28 1.91419 -0.00001 -0.00005 0.00004 -0.00001 1.91418 A29 1.89004 -0.00000 0.00007 -0.00007 0.00000 1.89004 A30 1.91416 -0.00001 0.00005 -0.00007 -0.00002 1.91413 A31 1.90940 0.00000 -0.00003 0.00004 0.00002 1.90941 A32 1.89577 0.00000 -0.00005 0.00006 0.00001 1.89578 A33 1.92129 -0.00000 0.00003 -0.00004 -0.00001 1.92128 A34 1.92890 0.00000 -0.00003 0.00005 0.00002 1.92892 A35 1.92824 0.00000 0.00000 -0.00001 -0.00001 1.92823 A36 1.89772 -0.00000 -0.00000 -0.00000 -0.00000 1.89772 A37 1.89443 0.00000 0.00001 -0.00001 -0.00000 1.89443 A38 1.89247 -0.00000 -0.00001 0.00001 -0.00000 1.89247 A39 1.98198 0.00001 0.00003 -0.00003 -0.00000 1.98198 A40 2.15559 0.00000 -0.00003 0.00000 -0.00003 2.15556 A41 2.14561 -0.00001 0.00000 0.00002 0.00003 2.14564 A42 1.92649 -0.00000 0.00000 0.00000 0.00000 1.92649 A43 2.10830 0.00000 -0.00000 0.00000 0.00000 2.10830 A44 2.24809 0.00000 0.00000 -0.00000 -0.00000 2.24808 A45 1.99048 -0.00000 0.00002 -0.00003 -0.00000 1.99048 A46 2.08372 -0.00000 -0.00002 0.00002 -0.00000 2.08371 A47 2.20892 0.00000 -0.00001 0.00001 0.00001 2.20893 A48 2.11565 0.00000 -0.00001 0.00001 0.00000 2.11565 A49 2.08940 0.00000 -0.00001 0.00002 0.00000 2.08941 A50 2.07813 -0.00000 0.00002 -0.00003 -0.00001 2.07813 A51 2.10697 0.00000 -0.00001 0.00002 0.00000 2.10697 A52 2.09782 0.00000 0.00002 -0.00002 0.00000 2.09782 A53 2.07823 -0.00000 -0.00001 -0.00000 -0.00001 2.07823 A54 2.08864 0.00000 -0.00002 0.00003 0.00001 2.08865 A55 2.10163 -0.00000 -0.00002 0.00002 0.00000 2.10163 A56 2.09287 -0.00000 0.00004 -0.00005 -0.00001 2.09286 A57 2.09245 0.00000 -0.00002 0.00002 0.00001 2.09246 A58 2.09358 0.00000 -0.00003 0.00004 0.00001 2.09359 A59 2.09715 -0.00001 0.00004 -0.00006 -0.00002 2.09713 A60 2.08832 0.00000 -0.00003 0.00004 0.00001 2.08833 A61 2.09290 -0.00000 0.00004 -0.00005 -0.00001 2.09289 A62 2.10196 -0.00000 -0.00001 0.00001 -0.00000 2.10196 A63 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A64 2.08246 0.00000 0.00001 -0.00001 -0.00000 2.08245 A65 2.09357 -0.00000 -0.00001 0.00001 0.00000 2.09357 A66 2.10008 -0.00001 -0.00000 -0.00002 -0.00002 2.10006 A67 2.13673 0.00001 0.00002 -0.00000 0.00001 2.13674 A68 2.04575 0.00000 -0.00001 0.00002 0.00000 2.04576 A69 2.09385 -0.00000 0.00001 -0.00001 -0.00000 2.09385 A70 2.08739 0.00000 0.00000 0.00000 0.00001 2.08740 A71 2.10193 -0.00000 -0.00001 0.00001 -0.00000 2.10193 A72 2.07061 -0.00000 -0.00000 0.00000 -0.00000 2.07061 A73 2.07698 -0.00001 0.00002 -0.00003 -0.00001 2.07697 A74 2.13560 0.00001 -0.00001 0.00002 0.00001 2.13561 A75 2.06338 -0.00000 0.00001 -0.00002 -0.00001 2.06337 A76 2.10023 0.00000 -0.00000 0.00001 0.00001 2.10024 A77 2.11957 0.00000 -0.00001 0.00001 -0.00000 2.11957 A78 2.08228 0.00000 -0.00001 0.00002 0.00001 2.08228 A79 2.11937 -0.00000 -0.00000 -0.00000 -0.00001 2.11937 A80 2.08154 -0.00000 0.00001 -0.00001 -0.00000 2.08153 A81 2.08329 0.00001 -0.00000 0.00002 0.00001 2.08331 A82 2.05433 -0.00000 -0.00001 0.00001 -0.00000 2.05432 A83 2.14551 -0.00001 0.00001 -0.00003 -0.00001 2.14550 A84 3.14145 0.00000 -0.00018 0.00017 -0.00001 3.14144 A85 3.14264 -0.00003 -0.00028 -0.00022 -0.00050 3.14214 D1 0.00064 0.00000 0.00003 0.00004 0.00007 0.00072 D2 3.14058 0.00000 0.00001 0.00008 0.00010 3.14067 D3 0.00757 -0.00000 -0.00004 -0.00004 -0.00008 0.00749 D4 -3.10961 -0.00000 0.00000 -0.00006 -0.00006 -3.10967 D5 1.28140 -0.00000 0.00001 -0.00011 -0.00011 1.28129 D6 -0.82927 0.00001 -0.00001 -0.00005 -0.00006 -0.82933 D7 -2.93628 0.00000 -0.00001 -0.00006 -0.00007 -2.93635 D8 0.00849 0.00000 0.00003 0.00003 0.00007 0.00856 D9 3.06141 -0.00000 0.00000 -0.00007 -0.00007 3.06135 D10 -0.01010 -0.00000 -0.00004 -0.00002 -0.00006 -0.01016 D11 3.13942 0.00000 0.00005 -0.00004 0.00001 3.13943 D12 -3.05388 0.00000 0.00001 0.00008 0.00009 -3.05379 D13 0.09564 0.00000 0.00010 0.00006 0.00016 0.09580 D14 -1.55627 0.00000 0.00003 0.00001 0.00004 -1.55623 D15 2.58741 0.00000 -0.00007 0.00007 -0.00000 2.58741 D16 0.53842 0.00000 -0.00003 0.00003 0.00000 0.53842 D17 1.47787 0.00000 -0.00001 -0.00012 -0.00012 1.47775 D18 -0.66163 -0.00000 -0.00011 -0.00005 -0.00017 -0.66179 D19 -2.71062 -0.00000 -0.00007 -0.00009 -0.00016 -2.71078 D20 -0.00446 -0.00000 -0.00003 -0.00003 -0.00006 -0.00452 D21 3.12927 -0.00000 0.00001 -0.00005 -0.00003 3.12924 D22 -0.00130 0.00000 0.00001 0.00002 0.00003 -0.00127 D23 -3.13489 0.00000 -0.00003 0.00004 0.00000 -3.13488 D24 0.00675 0.00000 0.00002 0.00000 0.00002 0.00677 D25 3.14003 -0.00000 -0.00007 0.00002 -0.00005 3.13998 D26 -0.00876 -0.00000 -0.00002 -0.00003 -0.00004 -0.00880 D27 3.13449 -0.00000 0.00000 -0.00007 -0.00007 3.13442 D28 0.01496 -0.00000 -0.00001 -0.00001 -0.00002 0.01494 D29 -3.13813 0.00000 -0.00000 0.00002 0.00002 -3.13812 D30 0.94263 0.00000 -0.00035 -0.00002 -0.00037 0.94226 D31 3.06513 -0.00001 -0.00033 -0.00010 -0.00043 3.06470 D32 -1.10502 -0.00000 -0.00032 -0.00006 -0.00038 -1.10540 D33 3.06381 0.00000 -0.00023 -0.00009 -0.00033 3.06348 D34 -1.09688 -0.00001 -0.00021 -0.00018 -0.00039 -1.09727 D35 1.01615 0.00000 -0.00020 -0.00014 -0.00034 1.01581 D36 -1.12116 0.00000 -0.00029 -0.00002 -0.00031 -1.12147 D37 1.00134 -0.00001 -0.00028 -0.00010 -0.00038 1.00097 D38 3.11437 0.00000 -0.00026 -0.00006 -0.00033 3.11405 D39 -1.03974 0.00000 0.00004 -0.00007 -0.00003 -1.03977 D40 1.07966 -0.00000 0.00008 -0.00014 -0.00006 1.07960 D41 -3.13740 -0.00000 0.00003 -0.00008 -0.00005 -3.13745 D42 3.12907 0.00001 0.00006 -0.00005 0.00001 3.12908 D43 -1.03470 -0.00000 0.00009 -0.00012 -0.00002 -1.03473 D44 1.03142 0.00000 0.00004 -0.00006 -0.00001 1.03140 D45 1.03312 0.00000 0.00004 -0.00008 -0.00004 1.03307 D46 -3.13066 -0.00000 0.00007 -0.00014 -0.00007 -3.13074 D47 -1.06454 -0.00000 0.00002 -0.00009 -0.00007 -1.06461 D48 -0.03471 -0.00000 -0.00005 -0.00001 -0.00006 -0.03477 D49 -3.13719 -0.00000 -0.00010 0.00010 -0.00000 -3.13719 D50 2.04031 0.00000 -0.00010 0.00005 -0.00005 2.04027 D51 -1.06216 0.00000 -0.00014 0.00015 0.00001 -1.06215 D52 -2.14182 0.00000 -0.00007 0.00004 -0.00002 -2.14184 D53 1.03889 0.00000 -0.00011 0.00015 0.00003 1.03892 D54 1.00583 -0.00000 0.00007 -0.00008 -0.00001 1.00582 D55 3.10241 -0.00000 0.00007 -0.00007 -0.00000 3.10241 D56 -1.08624 -0.00000 0.00003 -0.00003 0.00000 -1.08624 D57 -1.11360 0.00000 0.00009 -0.00008 0.00002 -1.11358 D58 0.98299 0.00000 0.00009 -0.00007 0.00002 0.98301 D59 3.07752 0.00000 0.00006 -0.00003 0.00002 3.07754 D60 3.09197 0.00000 0.00014 -0.00013 0.00001 3.09198 D61 -1.09463 -0.00000 0.00014 -0.00013 0.00001 -1.09461 D62 0.99990 0.00000 0.00010 -0.00009 0.00002 0.99992 D63 2.33851 0.00000 0.00027 -0.00010 0.00017 2.33868 D64 -0.80489 0.00000 0.00025 -0.00005 0.00019 -0.80470 D65 -1.81003 0.00000 0.00027 -0.00012 0.00015 -1.80988 D66 1.32975 0.00000 0.00025 -0.00007 0.00018 1.32993 D67 0.27595 0.00000 0.00024 -0.00007 0.00017 0.27612 D68 -2.86745 0.00000 0.00022 -0.00003 0.00019 -2.86726 D69 -0.01416 0.00000 0.00004 0.00004 0.00007 -0.01409 D70 3.13990 0.00000 0.00002 0.00001 0.00003 3.13994 D71 3.10052 0.00000 -0.00001 0.00006 0.00005 3.10057 D72 -0.02860 0.00000 -0.00002 0.00003 0.00001 -0.02859 D73 2.85386 0.00000 -0.00004 0.00018 0.00014 2.85400 D74 -0.28563 0.00000 -0.00002 0.00016 0.00014 -0.28548 D75 -0.30081 0.00000 -0.00003 0.00021 0.00018 -0.30062 D76 2.84289 0.00000 0.00000 0.00018 0.00019 2.84308 D77 3.13284 0.00000 0.00001 0.00001 0.00002 3.13285 D78 -0.02857 0.00000 0.00003 -0.00002 0.00002 -0.02855 D79 -0.01085 0.00000 -0.00002 0.00003 0.00001 -0.01083 D80 3.11093 0.00000 0.00001 0.00001 0.00001 3.11095 D81 -3.13624 -0.00000 -0.00002 0.00000 -0.00002 -3.13625 D82 -0.00339 -0.00000 -0.00001 -0.00001 -0.00002 -0.00341 D83 0.00742 -0.00000 0.00001 -0.00002 -0.00001 0.00741 D84 3.14026 -0.00000 0.00002 -0.00003 -0.00001 3.14025 D85 0.00689 -0.00000 0.00001 -0.00002 -0.00001 0.00688 D86 3.13842 0.00000 0.00002 -0.00002 -0.00000 3.13841 D87 -3.11511 -0.00000 -0.00001 0.00000 -0.00001 -3.11512 D88 0.01642 0.00000 -0.00001 0.00000 -0.00000 0.01641 D89 3.13844 0.00000 0.00001 0.00000 0.00001 3.13845 D90 0.00058 0.00000 0.00000 0.00001 0.00001 0.00059 D91 0.00686 0.00000 0.00000 -0.00000 0.00000 0.00687 D92 -3.13100 0.00000 -0.00001 0.00001 0.00000 -3.13100 D93 3.14137 -0.00000 -0.00002 0.00001 -0.00001 3.14136 D94 0.00359 -0.00000 -0.00001 0.00001 -0.00000 0.00359 D95 -0.00396 -0.00000 -0.00001 0.00000 -0.00001 -0.00396 D96 3.14144 -0.00000 0.00000 -0.00000 0.00000 3.14145 D97 -0.00011 0.00000 0.00000 0.00000 0.00001 -0.00010 D98 -3.13290 0.00000 -0.00001 0.00002 0.00001 -3.13288 D99 3.13766 -0.00000 -0.00001 0.00001 0.00000 3.13766 D100 0.00487 -0.00000 -0.00002 0.00002 0.00000 0.00487 D101 -3.10350 0.00000 0.00002 0.00003 0.00005 -3.10344 D102 0.03217 0.00000 0.00002 0.00002 0.00004 0.03221 D103 0.00097 -0.00000 0.00007 -0.00007 0.00000 0.00097 D104 3.13664 -0.00000 0.00006 -0.00008 -0.00001 3.13662 D105 -0.02788 0.00000 0.00004 -0.00003 0.00001 -0.02787 D106 3.10234 -0.00000 -0.00003 -0.00003 -0.00006 3.10227 D107 -3.13150 0.00000 -0.00001 0.00007 0.00006 -3.13144 D108 -0.00129 -0.00000 -0.00008 0.00007 -0.00001 -0.00130 D109 3.13931 -0.00000 -0.00002 0.00001 -0.00001 3.13930 D110 0.00008 0.00000 -0.00002 0.00003 0.00001 0.00010 D111 0.00370 -0.00000 -0.00002 0.00002 0.00000 0.00370 D112 -3.13553 0.00000 -0.00002 0.00005 0.00003 -3.13550 D113 -3.14009 0.00000 -0.00002 0.00002 0.00001 -3.14008 D114 0.00087 0.00000 -0.00000 0.00001 0.00001 0.00088 D115 -0.00087 -0.00000 -0.00002 -0.00000 -0.00002 -0.00089 D116 3.14009 -0.00000 -0.00000 -0.00001 -0.00002 3.14008 D117 0.00056 0.00000 0.00001 0.00000 0.00001 0.00058 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14039 0.00000 -0.00001 0.00002 0.00001 -3.14038 D120 0.00018 -0.00000 -0.00002 0.00001 -0.00001 0.00017 D121 3.13091 -0.00000 -0.00003 -0.00004 -0.00007 3.13085 D122 0.00053 -0.00000 0.00004 -0.00004 0.00000 0.00053 D123 -0.00968 -0.00000 -0.00002 -0.00003 -0.00005 -0.00973 D124 -3.14006 0.00000 0.00005 -0.00003 0.00002 -3.14005 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002550 0.000006 NO RMS Displacement 0.000505 0.000004 NO Predicted change in Energy=-2.184225D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995675 7.982990 6.705131 2 9 0 -2.015883 10.796412 2.824427 3 9 0 2.461808 9.478665 0.052658 4 8 0 1.049052 8.394246 4.505428 5 7 0 1.083578 11.158203 5.096749 6 7 0 2.106915 10.873237 5.928437 7 7 0 2.704530 12.485513 4.457529 8 7 0 -0.529232 7.361525 6.476098 9 7 0 3.815271 4.266723 11.913608 10 6 0 3.051289 11.696051 5.506870 11 6 0 1.457931 12.111821 4.225517 12 6 0 -0.144704 10.403655 5.144072 13 6 0 -0.084467 9.167491 4.203872 14 6 0 -1.387740 8.321357 4.371732 15 6 0 -1.376175 7.099140 3.446457 16 6 0 -1.519532 7.873567 5.799225 17 6 0 -2.201503 7.296047 8.061112 18 6 0 -0.888056 7.035779 7.764092 19 6 0 3.016526 4.738644 11.211743 20 6 0 0.112043 6.451400 8.663967 21 6 0 -0.089390 6.419022 10.052225 22 6 0 0.857811 5.855067 10.892074 23 6 0 2.034973 5.317822 10.349720 24 6 0 2.252125 5.352058 8.964927 25 6 0 1.295369 5.915308 8.134222 26 6 0 0.061787 9.644921 2.767999 27 6 0 1.202487 9.324597 2.032108 28 6 0 1.348933 9.802111 0.737612 29 6 0 0.392037 10.601251 0.127941 30 6 0 -0.751394 10.927213 0.851560 31 6 0 -0.895540 10.448537 2.144789 32 1 0 4.023502 11.731420 5.979641 33 1 0 0.799014 12.498434 3.461193 34 1 0 0.851688 7.943441 5.351419 35 1 0 -2.242856 8.955777 4.124600 36 1 0 -2.739611 7.103387 8.978711 37 1 0 -0.985113 6.854067 10.484211 38 1 0 0.698287 5.835329 11.965213 39 1 0 3.164123 4.935477 8.549666 40 1 0 1.454677 5.937090 7.061510 41 1 0 1.971865 8.707534 2.479480 42 1 0 0.540971 10.957679 -0.885598 43 1 0 -1.532219 11.548686 0.425989 44 1 0 -0.974391 11.057385 4.872970 45 1 0 -0.277890 10.078228 6.176982 46 1 0 -0.497541 6.482833 3.650110 47 1 0 -2.272951 6.493618 3.600371 48 1 0 -1.346085 7.412259 2.399590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892361 0.000000 3 F 8.733645 5.428524 0.000000 4 O 4.622514 4.241462 4.795728 0.000000 5 N 5.413794 3.860181 5.492105 2.826714 0.000000 6 N 5.915505 5.161225 6.049426 3.047856 1.349122 7 N 7.603733 5.272797 5.338814 4.413770 2.190397 8 N 2.553823 5.229080 7.395214 2.727826 4.349543 9 N 9.344937 12.619525 13.026064 8.920176 10.070958 10 C 7.196417 5.803540 5.917154 3.989205 2.080713 11 C 6.559750 3.969980 5.035279 3.750453 1.344832 12 C 4.052722 3.006048 5.794136 2.422942 1.442310 13 C 4.016773 2.878649 4.879849 1.404888 2.474771 14 C 2.853891 2.985735 5.900236 2.441545 3.831547 15 C 3.744720 3.803415 5.648905 2.946260 5.024922 16 C 1.735407 4.199858 7.172896 2.922780 4.249528 17 C 1.715017 6.301578 9.520800 4.941158 5.873283 18 C 2.541784 6.309885 8.755313 4.026998 5.291166 19 C 8.184246 11.505162 12.136749 7.887270 9.074148 20 C 3.980040 7.583365 9.425517 4.684665 5.985225 21 C 4.700588 8.666833 10.763892 5.997043 6.956467 22 C 6.075188 9.887464 11.541067 6.875555 7.858754 23 C 6.759702 10.151573 11.114149 6.677737 7.912579 24 C 6.290301 9.250007 9.823512 5.530770 7.073869 25 C 4.972994 7.936214 8.908972 4.401585 6.062924 26 C 5.254625 2.376095 3.627785 2.357443 2.959249 27 C 6.423520 3.626556 2.351138 2.646962 3.573272 28 C 7.602374 4.082330 1.346206 4.033416 4.572907 29 C 7.848013 3.620387 2.355806 4.946204 5.047522 30 C 6.926004 2.346965 3.614028 4.796695 4.630563 31 C 5.593407 1.355763 4.073015 3.684314 3.624169 32 H 7.990363 6.877775 6.530154 4.707163 3.122696 33 H 6.731421 3.350522 4.847886 4.242324 2.133598 34 H 4.078762 4.769496 5.746849 0.978713 3.233160 35 H 2.858704 2.264929 6.244037 3.361102 4.106204 36 H 2.451212 7.213697 10.600525 6.002545 6.791755 37 H 4.426994 8.676224 11.295445 6.500448 7.199293 38 H 6.776892 10.748629 12.581449 7.894269 8.698116 39 H 7.115670 9.693368 9.660898 5.726471 7.414420 40 H 4.911043 7.321930 7.917138 3.568711 5.590887 41 H 6.561824 4.514924 2.593097 2.248154 3.693904 42 H 8.886832 4.508635 2.599504 5.991035 6.010250 43 H 7.367734 2.559756 4.514047 5.766739 5.367576 44 H 4.110268 2.312865 6.126600 3.364776 2.072553 45 H 3.472076 3.843961 6.735931 2.718578 2.046178 46 H 4.221883 4.646943 5.538449 2.603271 5.143130 47 H 3.518535 4.379749 6.626818 3.932838 5.938331 48 H 4.645918 3.475861 4.927289 3.336995 5.216323 6 7 8 9 10 6 N 0.000000 7 N 2.262775 0.000000 8 N 4.425079 6.386477 0.000000 9 N 9.076716 11.152370 7.617022 0.000000 10 C 1.321584 1.358163 5.705055 9.839963 0.000000 11 C 2.203454 1.321924 5.619541 11.234293 2.086509 12 C 2.430128 3.594942 3.343159 9.958411 3.466450 13 C 3.268921 4.341902 2.936383 9.933052 4.233719 14 C 4.598699 5.839026 2.467118 10.019544 5.690525 15 C 5.704029 6.832820 3.156721 10.327940 6.706663 16 C 4.708060 6.396319 1.304239 8.880041 5.965673 17 C 5.992250 7.999095 2.305005 7.760161 7.312730 18 C 5.202457 7.317078 1.376152 6.856197 6.506276 19 C 8.147020 10.282544 6.471339 1.163322 8.997349 20 C 5.569136 7.799079 2.454859 5.389515 6.790640 21 C 6.455185 8.712573 3.724306 4.831512 7.640102 22 C 7.167983 9.422131 4.867664 3.508980 8.241897 23 C 7.100391 9.302796 5.075118 2.592299 8.072664 24 C 6.302759 8.450295 4.238888 3.509429 7.269324 25 C 5.486816 7.659726 2.858337 4.832338 6.588112 26 C 3.959757 4.231733 4.394678 11.254146 4.543750 27 C 4.289249 4.257956 5.157669 11.404068 4.595196 28 C 5.354112 4.782893 6.512617 12.713230 5.406555 29 C 6.054795 5.257699 7.186353 13.811109 6.099433 30 C 5.826451 5.232086 6.663251 13.696184 6.059985 31 C 4.848824 4.739044 5.331422 12.483444 5.332667 32 H 2.100573 2.150620 6.330074 9.538188 1.081648 33 H 3.230970 2.150312 6.102600 12.177939 3.146642 34 H 3.239174 4.986229 1.873625 8.084764 4.352527 35 H 5.084386 6.086584 3.317784 10.925052 6.119455 36 H 6.856002 8.890840 3.348952 7.721837 8.165829 37 H 6.816850 9.035903 4.065748 5.637483 8.031891 38 H 7.987954 10.228160 5.828075 3.489810 9.032988 39 H 6.576133 8.599991 4.881215 3.491036 7.414628 40 H 5.106350 7.157143 2.511497 5.648485 6.175088 41 H 4.074777 4.326962 4.903079 10.588754 4.388790 42 H 6.992166 5.963578 8.262701 14.809105 6.907281 43 H 6.631476 5.922922 7.425774 14.614651 6.844386 44 H 3.262264 3.968198 4.053094 10.891489 4.125023 45 H 2.526085 4.200758 2.744653 9.134354 3.761626 46 H 5.590135 6.851084 2.959614 9.581069 6.574146 47 H 6.616961 7.836634 3.473272 10.542078 7.684242 48 H 6.029456 6.810323 4.157853 11.271669 6.880622 11 12 13 14 15 11 C 0.000000 12 C 2.515951 0.000000 13 C 3.323934 1.554254 0.000000 14 C 4.742029 2.545115 1.562895 0.000000 15 C 5.810857 3.913852 2.553481 1.532998 0.000000 16 C 5.413376 2.953087 2.505754 1.501872 2.481089 17 C 7.162048 4.732523 4.781469 3.914715 4.692013 18 C 6.617505 4.331243 4.226715 3.662035 4.345601 19 C 10.276200 8.882700 8.851051 8.889271 9.228620 20 C 7.317897 5.298670 5.225727 4.916235 5.464135 21 C 8.291724 6.322210 6.461993 6.129649 6.764211 22 C 9.162429 7.398258 7.522772 7.323930 7.872460 23 C 9.165002 7.597070 7.555358 7.514821 7.903422 24 C 8.293801 6.772175 6.533363 6.569840 6.831572 25 C 7.328108 5.582120 5.284723 5.210036 5.523926 26 C 3.187346 2.502806 1.520217 2.534740 3.001506 27 C 3.555968 3.558596 2.529326 3.631750 3.688162 28 C 4.184749 4.691449 3.804252 4.784228 4.697883 29 C 4.495340 5.048634 4.346946 5.135688 5.138473 30 C 4.203332 4.366674 3.844400 4.425724 4.666689 31 C 3.554542 3.092162 2.557096 3.118723 3.625439 32 H 3.131103 4.453658 5.157760 6.595107 7.551923 33 H 1.080663 2.847944 3.525236 4.801974 5.821000 34 H 4.360112 2.662413 1.921340 2.473387 3.050426 35 H 4.864835 2.745526 2.170196 1.093063 2.158267 36 H 8.080633 5.685928 5.840326 4.953308 5.697790 37 H 8.531336 6.467067 6.753203 6.299003 7.052870 38 H 9.993713 8.252769 8.482595 8.257893 8.858319 39 H 8.550396 7.242056 6.881076 7.045479 7.165088 40 H 6.794863 5.117108 4.579361 4.582463 4.736316 41 H 3.860303 3.802202 2.722791 3.875138 3.838144 42 H 5.319432 6.093768 5.431266 6.189478 6.109866 43 H 4.867703 5.049416 4.694515 5.099550 5.380152 44 H 2.728959 1.090522 2.193480 2.812107 4.226591 45 H 3.310104 1.091121 2.181747 2.752688 4.187716 46 H 5.986691 4.210613 2.772124 2.166417 1.092386 47 H 6.773071 4.711776 3.507602 2.172377 1.092956 48 H 5.769090 4.233669 2.815663 2.171990 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.432026 0.000000 18 C 2.227410 1.371533 0.000000 19 C 7.726507 6.610190 5.692880 0.000000 20 C 3.590452 2.535619 1.466790 4.226193 0.000000 21 C 4.716887 3.032281 2.500762 3.716835 1.403170 22 C 5.971869 4.410235 3.771791 2.451252 2.424097 23 C 6.314535 5.205654 4.263913 1.428977 2.797217 24 C 5.532185 4.942751 3.760008 2.451279 2.424681 25 C 4.148573 3.760306 2.481894 3.717264 1.402955 26 C 3.850531 6.217454 5.715835 10.202883 6.705485 27 C 4.868885 7.214642 6.516494 10.420527 7.309301 28 C 6.129216 8.515844 7.875794 11.752743 8.693921 29 C 6.577068 8.976972 8.524203 12.810495 9.495441 30 C 5.864655 8.201575 7.933791 12.642349 9.045006 31 C 4.513838 6.829833 6.574461 11.406874 7.713106 32 H 6.755798 7.921852 7.025433 8.791348 7.098150 33 H 5.677275 7.564866 7.155540 11.189402 8.006710 34 H 2.414145 4.133223 3.109912 7.021442 3.707592 35 H 2.121024 4.272299 4.332179 9.781252 5.694147 36 H 3.491548 1.081049 2.215429 6.611471 2.942123 37 H 4.824322 2.747064 2.727909 4.584477 2.163142 38 H 6.862401 5.077842 4.648331 2.672950 3.409025 39 H 6.175267 5.882255 4.631258 2.673422 3.409732 40 H 3.766859 4.026614 2.681257 4.593482 2.152916 41 H 4.889382 7.110831 6.237070 9.648617 6.840830 42 H 7.644885 10.048499 9.604195 13.825716 10.568099 43 H 6.509863 8.765157 8.638810 13.542534 9.825996 44 H 3.360331 5.081114 4.953721 9.799691 6.063588 45 H 2.558302 3.871791 3.485358 8.044448 4.414864 46 H 2.756320 4.798098 4.169305 8.518753 5.050876 47 H 2.703119 4.532902 4.421362 9.433529 5.597319 48 H 3.435172 5.726960 5.397167 10.189927 6.503215 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411237 1.403030 0.000000 24 C 2.793443 2.431261 1.402134 0.000000 25 C 2.418681 2.792997 2.410899 1.386616 0.000000 26 C 7.968013 8.999846 8.949846 7.850360 6.650420 27 C 8.627491 9.521315 9.269841 8.058957 6.990542 28 C 10.013795 10.905662 10.628834 9.397203 8.355833 29 C 10.780271 11.773266 11.623194 10.445395 9.320655 30 C 10.267146 11.363456 11.377353 10.292240 9.074448 31 C 8.911477 10.034401 10.111036 9.077234 7.824548 32 H 7.856424 8.287649 8.011622 7.262641 6.775846 33 H 9.010562 9.967737 10.026994 9.136373 8.088332 34 H 5.030613 5.921166 5.768627 4.661966 3.471912 35 H 6.797741 8.063947 8.383714 7.524653 6.151468 36 H 2.940146 4.261538 5.278690 5.290064 4.290193 37 H 1.085447 2.135585 3.391026 3.878655 3.406510 38 H 2.149571 1.085110 2.159713 3.413163 3.878065 39 H 3.878651 3.413444 2.159019 1.085229 2.150559 40 H 3.400115 3.877654 3.395963 2.145037 1.084696 41 H 8.175116 8.952621 8.569411 7.307447 6.342734 42 H 11.858868 12.839416 12.659874 11.462280 10.361070 43 H 11.002710 12.151892 12.248632 11.208609 9.957262 44 H 7.008732 8.163987 8.484907 7.726919 6.498348 45 H 5.333182 6.430941 6.739625 6.042375 4.861670 46 H 6.415430 7.394398 7.256422 6.089877 4.862497 47 H 6.811749 7.961052 8.092862 7.110410 5.798547 48 H 7.818480 8.910908 8.889477 7.764998 6.488771 26 27 28 29 30 26 C 0.000000 27 C 1.394754 0.000000 28 C 2.409134 1.387511 0.000000 29 C 2.827286 2.431569 1.387795 0.000000 30 C 2.445052 2.789215 2.385417 1.391872 0.000000 31 C 1.396662 2.382783 2.726843 2.397676 1.386489 32 H 5.510290 5.416081 6.193094 6.979055 7.052914 33 H 3.027633 3.504043 3.871752 3.856878 3.417995 34 H 3.192653 3.612267 4.998912 5.878772 5.632184 35 H 2.761642 4.047831 5.008884 5.061969 4.101684 36 H 7.271875 8.290308 9.587232 10.018903 9.199198 37 H 8.271927 9.073431 10.446766 11.099111 10.461028 38 H 9.975312 10.540198 11.925507 12.764357 12.310245 39 H 8.076572 8.098824 9.381216 10.521925 10.511565 40 H 5.841436 6.069076 7.412236 8.423656 8.266290 41 H 2.147169 1.082983 2.149476 3.407604 3.872110 42 H 3.911742 3.408455 2.150105 1.084658 2.165376 43 H 3.413238 3.873604 3.383589 2.165462 1.084909 44 H 2.738544 3.976411 4.906601 4.958879 4.029692 45 H 3.453158 4.465362 5.684148 6.108458 5.413419 46 H 3.330130 3.685600 4.786409 5.491666 5.258216 47 H 4.009308 4.748953 5.679750 6.002715 5.433954 48 H 2.665072 3.207383 3.966950 4.283822 3.886510 31 32 33 34 35 31 C 0.000000 32 H 6.367797 0.000000 33 H 2.967577 4.162717 0.000000 34 H 4.428407 4.980346 4.931905 0.000000 35 H 2.821922 7.100183 4.716302 3.479383 0.000000 36 H 7.828992 8.726558 8.489488 5.173043 5.219244 37 H 9.081530 8.316607 9.185030 5.559328 6.814965 38 H 10.966435 9.035929 10.803956 6.943338 8.936595 39 H 9.375347 7.316311 9.417251 4.962256 8.060983 40 H 7.074660 6.429896 7.512883 2.704339 5.604432 41 H 3.371220 5.060061 4.087819 3.175951 4.531216 42 H 3.392054 7.736808 4.618994 6.934158 6.071193 43 H 2.137747 7.857638 3.943239 6.552913 4.572516 44 H 2.796406 5.163136 2.686020 3.641445 2.566284 45 H 4.095998 4.612370 3.793762 2.552414 3.055038 46 H 4.260423 7.308502 6.156639 2.616916 3.063775 47 H 4.433662 8.528822 6.746418 3.864132 2.517528 48 H 3.080082 7.765589 5.621178 3.718286 2.482400 36 37 38 39 40 36 H 0.000000 37 H 2.325286 0.000000 38 H 4.727188 2.462728 0.000000 39 H 6.303808 4.963830 4.307672 0.000000 40 H 4.756886 4.302128 4.962740 2.477911 0.000000 41 H 8.186043 8.732398 9.992531 7.245484 5.379390 42 H 11.087037 12.183641 13.834976 11.496610 9.444453 43 H 9.714295 11.113352 13.067949 11.479734 9.189216 44 H 5.967178 7.010993 8.964799 8.253675 6.075154 45 H 4.770685 5.426564 7.242840 6.627592 4.575282 46 H 5.814289 6.861522 8.425569 6.309338 3.968204 47 H 5.432875 7.012538 8.901245 7.515656 5.117070 48 H 6.732173 8.111903 9.907941 8.018719 5.635059 41 42 43 44 45 41 H 0.000000 42 H 4.293526 0.000000 43 H 4.956569 2.523424 0.000000 44 H 4.464417 5.955448 4.508679 0.000000 45 H 4.540013 7.164078 6.067084 1.773220 0.000000 46 H 3.523867 6.455648 6.093306 4.759128 4.400023 47 H 4.916939 6.926032 6.014906 4.912609 4.844442 48 H 3.562712 5.188781 4.586914 4.420714 4.745222 46 47 48 46 H 0.000000 47 H 1.776139 0.000000 48 H 1.774164 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327377 0.0737632 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 3134.8931483888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8387455527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000339 -0.000107 0.000109 Rot= 1.000000 0.000003 0.000001 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2392 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3335 927. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311084 A.U. after 6 cycles NFock= 6 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 0.000000141 -0.000003225 0.000002248 2 9 0.000003305 -0.000003386 -0.000002990 3 9 0.000009602 0.000001019 -0.000004137 4 8 0.000007225 0.000001430 -0.000004812 5 7 -0.000005357 0.000010188 -0.000001036 6 7 0.000003466 0.000000579 0.000008382 7 7 -0.000000454 0.000004941 0.000000722 8 7 -0.000010737 0.000003856 -0.000009602 9 7 -0.000006816 0.000004944 -0.000005289 10 6 -0.000009755 -0.000002347 -0.000001374 11 6 -0.000007178 -0.000008927 0.000004877 12 6 0.000000928 -0.000011631 -0.000006266 13 6 -0.000006497 0.000007883 -0.000005183 14 6 0.000011235 0.000001304 0.000003604 15 6 0.000000390 0.000001788 0.000003228 16 6 0.000006587 -0.000011940 0.000001144 17 6 -0.000002293 -0.000000440 -0.000005831 18 6 0.000005278 -0.000004482 0.000007317 19 6 0.000011200 -0.000003013 0.000011427 20 6 0.000000576 -0.000000033 -0.000003569 21 6 0.000000528 -0.000003692 -0.000005645 22 6 0.000000443 0.000000041 -0.000005858 23 6 -0.000003807 0.000001481 -0.000001099 24 6 -0.000003752 0.000003235 0.000001080 25 6 -0.000001190 0.000004208 0.000003756 26 6 0.000002672 -0.000000178 0.000001656 27 6 0.000006859 -0.000000423 0.000000069 28 6 -0.000014807 0.000005180 0.000010493 29 6 0.000009334 0.000000184 -0.000006031 30 6 0.000002279 -0.000002274 0.000001973 31 6 -0.000008274 0.000005086 0.000002574 32 1 -0.000002898 0.000004190 0.000001860 33 1 -0.000001380 0.000003664 0.000000147 34 1 -0.000000106 -0.000005311 0.000008114 35 1 -0.000001488 0.000001634 -0.000001750 36 1 -0.000001716 -0.000001888 -0.000001738 37 1 -0.000001519 -0.000002714 0.000001329 38 1 -0.000001397 -0.000001041 0.000000505 39 1 0.000001710 0.000001630 0.000000831 40 1 0.000002629 -0.000000416 -0.000000358 41 1 0.000000322 0.000002959 0.000000066 42 1 0.000000231 0.000001193 0.000001882 43 1 -0.000000873 -0.000000700 -0.000000923 44 1 -0.000001528 0.000002817 -0.000003629 45 1 -0.000000310 -0.000001130 0.000003053 46 1 0.000002479 0.000000476 -0.000000408 47 1 0.000002020 -0.000004438 -0.000002398 48 1 0.000002693 -0.000002280 -0.000002412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014807 RMS 0.000004729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012799 RMS 0.000002358 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= -1.99D-08 DEPred=-2.18D-08 R= 9.12D-01 Trust test= 9.12D-01 RLast= 1.41D-03 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00247 0.00319 0.00391 0.00749 0.00824 Eigenvalues --- 0.01010 0.01154 0.01318 0.01607 0.01640 Eigenvalues --- 0.01803 0.01886 0.02045 0.02065 0.02125 Eigenvalues --- 0.02132 0.02160 0.02167 0.02170 0.02178 Eigenvalues --- 0.02188 0.02201 0.02204 0.02217 0.02219 Eigenvalues --- 0.02229 0.02240 0.02244 0.02254 0.02328 Eigenvalues --- 0.02372 0.02454 0.02519 0.02560 0.03165 Eigenvalues --- 0.04511 0.04763 0.04861 0.05107 0.05428 Eigenvalues --- 0.05575 0.05632 0.05845 0.06030 0.06748 Eigenvalues --- 0.06823 0.08374 0.08476 0.09394 0.12556 Eigenvalues --- 0.15638 0.15740 0.15966 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16007 Eigenvalues --- 0.16013 0.16027 0.16188 0.16376 0.16899 Eigenvalues --- 0.18837 0.19767 0.20785 0.22027 0.22349 Eigenvalues --- 0.22560 0.22936 0.23365 0.23493 0.23746 Eigenvalues --- 0.24243 0.24646 0.24808 0.24972 0.24993 Eigenvalues --- 0.25017 0.25107 0.25369 0.25841 0.26088 Eigenvalues --- 0.27170 0.28208 0.29122 0.30143 0.30423 Eigenvalues --- 0.31169 0.33094 0.34120 0.34444 0.34503 Eigenvalues --- 0.34539 0.34603 0.34796 0.34992 0.35282 Eigenvalues --- 0.35360 0.35390 0.35395 0.35433 0.35437 Eigenvalues --- 0.35648 0.35879 0.35912 0.36104 0.36617 Eigenvalues --- 0.39914 0.40983 0.41575 0.42062 0.42331 Eigenvalues --- 0.42934 0.43374 0.44928 0.45381 0.46321 Eigenvalues --- 0.46544 0.46729 0.46912 0.47020 0.47412 Eigenvalues --- 0.47725 0.47848 0.49125 0.49564 0.52345 Eigenvalues --- 0.52980 0.54025 0.54444 0.56073 0.59605 Eigenvalues --- 0.63279 0.66313 1.26085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.69983194D-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: 1.20210 -0.13180 0.03112 -0.10141 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020882 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27944 0.00000 0.00001 -0.00000 0.00001 3.27946 R2 3.24091 -0.00000 -0.00000 -0.00001 -0.00001 3.24090 R3 2.56202 -0.00000 -0.00000 -0.00001 -0.00001 2.56201 R4 2.54396 0.00001 -0.00000 0.00002 0.00002 2.54398 R5 2.65485 0.00001 -0.00001 0.00003 0.00002 2.65487 R6 1.84950 0.00001 -0.00001 0.00003 0.00002 1.84952 R7 2.54947 0.00000 0.00000 0.00001 0.00001 2.54948 R8 2.54136 -0.00001 0.00000 -0.00001 -0.00001 2.54135 R9 2.72557 -0.00000 0.00000 -0.00001 -0.00000 2.72557 R10 2.49743 -0.00000 -0.00000 -0.00000 -0.00001 2.49742 R11 2.56656 -0.00000 0.00001 -0.00000 0.00000 2.56656 R12 2.49808 -0.00000 -0.00000 0.00000 0.00000 2.49808 R13 2.46465 -0.00001 -0.00000 -0.00002 -0.00003 2.46463 R14 2.60055 0.00000 0.00000 0.00000 0.00001 2.60056 R15 2.19836 -0.00001 0.00000 -0.00001 -0.00001 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93711 -0.00001 0.00001 -0.00003 -0.00003 2.93709 R19 2.06079 0.00000 -0.00000 0.00001 0.00001 2.06080 R20 2.06192 0.00000 -0.00000 0.00001 0.00001 2.06193 R21 2.95344 -0.00000 0.00002 -0.00002 -0.00000 2.95344 R22 2.87279 -0.00000 -0.00001 -0.00000 -0.00001 2.87278 R23 2.89695 -0.00000 -0.00001 -0.00000 -0.00002 2.89693 R24 2.83813 -0.00000 -0.00001 -0.00000 -0.00001 2.83812 R25 2.06559 0.00000 -0.00000 0.00001 0.00001 2.06560 R26 2.06431 -0.00000 -0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00001 0.00001 2.06540 R28 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R29 2.59182 0.00000 0.00000 0.00001 0.00001 2.59183 R30 2.04289 0.00000 -0.00000 0.00000 0.00000 2.04289 R31 2.77183 -0.00000 0.00001 -0.00002 -0.00001 2.77182 R32 2.70037 0.00001 -0.00000 0.00002 0.00001 2.70039 R33 2.65161 -0.00000 -0.00000 -0.00001 -0.00001 2.65160 R34 2.65120 -0.00000 0.00000 -0.00001 -0.00001 2.65119 R35 2.61888 -0.00000 0.00000 -0.00001 -0.00000 2.61887 R36 2.05120 0.00000 -0.00000 0.00000 0.00000 2.05120 R37 2.65134 -0.00000 -0.00000 -0.00001 -0.00001 2.65133 R38 2.05056 0.00000 -0.00000 0.00000 0.00000 2.05056 R39 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R40 2.62032 -0.00000 0.00000 -0.00001 -0.00000 2.62032 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 2.63570 0.00000 0.00000 0.00000 0.00000 2.63571 R44 2.63931 0.00000 -0.00001 0.00001 0.00001 2.63932 R45 2.62201 -0.00000 -0.00000 -0.00001 -0.00001 2.62201 R46 2.04654 -0.00000 0.00000 -0.00001 -0.00000 2.04654 R47 2.62255 -0.00000 0.00001 -0.00001 -0.00001 2.62255 R48 2.63026 0.00000 -0.00001 0.00001 0.00000 2.63026 R49 2.04971 -0.00000 0.00000 -0.00001 -0.00000 2.04970 R50 2.62008 0.00000 0.00001 0.00000 0.00001 2.62009 R51 2.05018 0.00000 -0.00000 0.00000 0.00000 2.05018 A1 1.56438 -0.00000 -0.00000 -0.00000 -0.00000 1.56438 A2 1.85079 0.00000 0.00001 0.00002 0.00002 1.85082 A3 1.91559 0.00000 -0.00000 0.00001 0.00001 1.91560 A4 2.11208 0.00000 -0.00002 0.00001 -0.00000 2.11207 A5 2.25142 -0.00001 0.00002 -0.00003 -0.00002 2.25141 A6 1.78633 -0.00001 0.00001 -0.00002 -0.00002 1.78631 A7 1.78447 -0.00000 0.00000 -0.00001 -0.00001 1.78446 A8 1.96133 0.00000 0.00000 0.00001 0.00001 1.96134 A9 2.01076 0.00000 -0.00000 0.00002 0.00002 2.01078 A10 2.12142 -0.00000 0.00001 -0.00000 0.00000 2.12142 A11 2.15098 -0.00000 -0.00000 -0.00002 -0.00002 2.15096 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14379 0.00000 -0.00002 0.00003 0.00001 2.14381 A14 2.21179 -0.00000 0.00001 -0.00003 -0.00001 2.21177 A15 1.94253 0.00000 -0.00000 0.00001 0.00001 1.94254 A16 1.90302 -0.00000 0.00000 -0.00005 -0.00004 1.90298 A17 1.86611 -0.00000 -0.00000 -0.00000 -0.00001 1.86610 A18 1.93466 -0.00000 -0.00001 -0.00000 -0.00001 1.93464 A19 1.91789 0.00000 0.00002 0.00001 0.00003 1.91792 A20 1.89785 0.00000 -0.00001 0.00003 0.00002 1.89788 A21 1.91684 0.00000 0.00001 0.00000 0.00001 1.91685 A22 1.93027 0.00000 -0.00002 0.00001 -0.00001 1.93026 A23 1.87336 -0.00000 0.00000 0.00001 0.00001 1.87337 A24 1.91060 -0.00000 0.00000 -0.00003 -0.00003 1.91057 A25 1.90213 -0.00000 -0.00002 0.00000 -0.00001 1.90212 A26 1.93018 0.00000 0.00002 0.00001 0.00003 1.93021 A27 1.93962 0.00000 -0.00001 0.00002 0.00001 1.93963 A28 1.91418 0.00000 -0.00003 0.00004 0.00001 1.91419 A29 1.89004 -0.00000 0.00001 -0.00002 -0.00001 1.89003 A30 1.91413 -0.00001 0.00004 -0.00005 -0.00002 1.91412 A31 1.90941 0.00000 -0.00000 0.00001 0.00001 1.90942 A32 1.89578 0.00000 -0.00001 0.00000 -0.00000 1.89578 A33 1.92128 -0.00000 0.00002 -0.00003 -0.00001 1.92128 A34 1.92892 0.00000 -0.00001 0.00002 0.00002 1.92894 A35 1.92823 0.00000 -0.00002 0.00002 0.00001 1.92824 A36 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-0.00002 -0.00001 -0.00090 D116 3.14008 0.00000 -0.00000 -0.00000 -0.00000 3.14007 D117 0.00058 0.00000 -0.00000 0.00002 0.00001 0.00059 D118 3.14113 0.00000 -0.00000 0.00002 0.00002 3.14114 D119 -3.14038 -0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 -0.00000 0.00000 0.00000 0.00017 D121 3.13085 0.00000 0.00000 -0.00001 -0.00001 3.13084 D122 0.00053 -0.00000 0.00000 -0.00002 -0.00001 0.00051 D123 -0.00973 0.00000 0.00000 -0.00001 -0.00001 -0.00974 D124 -3.14005 -0.00000 0.00000 -0.00002 -0.00001 -3.14006 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001187 0.000006 NO RMS Displacement 0.000209 0.000004 NO Predicted change in Energy=-5.331963D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995705 7.983073 6.705200 2 9 0 -2.015877 10.796346 2.824405 3 9 0 2.461958 9.478747 0.052801 4 8 0 1.049002 8.394123 4.505461 5 7 0 1.083583 11.158169 5.096705 6 7 0 2.106998 10.873181 5.928301 7 7 0 2.704515 12.485391 4.457263 8 7 0 -0.529302 7.361497 6.476114 9 7 0 3.815363 4.266841 11.913566 10 6 0 3.051353 11.695933 5.506582 11 6 0 1.457878 12.111733 4.225401 12 6 0 -0.144676 10.403592 5.144093 13 6 0 -0.084479 9.167440 4.203899 14 6 0 -1.387798 8.321381 4.371780 15 6 0 -1.376346 7.099185 3.446489 16 6 0 -1.519585 7.873555 5.799256 17 6 0 -2.201537 7.296115 8.061166 18 6 0 -0.888102 7.035787 7.764127 19 6 0 3.016596 4.738731 11.211710 20 6 0 0.112008 6.451407 8.663977 21 6 0 -0.089553 6.418703 10.052204 22 6 0 0.857679 5.854774 10.892033 23 6 0 2.035002 5.317874 10.349700 24 6 0 2.252272 5.352426 8.964935 25 6 0 1.295486 5.915649 8.134249 26 6 0 0.061812 9.644885 2.768043 27 6 0 1.202552 9.324602 2.032194 28 6 0 1.349038 9.802151 0.737721 29 6 0 0.392168 10.601294 0.128019 30 6 0 -0.751303 10.927211 0.851597 31 6 0 -0.895504 10.448506 2.144813 32 1 0 4.023620 11.731297 5.979243 33 1 0 0.798892 12.498373 3.461147 34 1 0 0.851625 7.943308 5.351454 35 1 0 -2.242882 8.955870 4.124694 36 1 0 -2.739632 7.103529 8.978788 37 1 0 -0.985408 6.853461 10.484208 38 1 0 0.698047 5.834787 11.965151 39 1 0 3.164390 4.936105 8.549677 40 1 0 1.454900 5.937660 7.061556 41 1 0 1.971924 8.707541 2.479575 42 1 0 0.541136 10.957751 -0.885503 43 1 0 -1.532124 11.548673 0.426000 44 1 0 -0.974363 11.057332 4.872997 45 1 0 -0.277809 10.078190 6.177023 46 1 0 -0.497755 6.482813 3.650116 47 1 0 -2.273160 6.493713 3.600406 48 1 0 -1.346253 7.412312 2.399624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892355 0.000000 3 F 8.733701 5.428523 0.000000 4 O 4.622496 4.241476 4.795730 0.000000 5 N 5.413786 3.860171 5.491934 2.826786 0.000000 6 N 5.915562 5.161218 6.049127 3.047878 1.349128 7 N 7.603723 5.272685 5.338354 4.413788 2.190395 8 N 2.553818 5.229061 7.395224 2.727789 4.349584 9 N 9.344951 12.619455 13.025874 8.920046 10.070879 10 C 7.196453 5.803461 5.916673 3.989186 2.080700 11 C 6.559699 3.969888 5.035015 3.750499 1.344825 12 C 4.052695 3.006095 5.794060 2.422950 1.442307 13 C 4.016773 2.878653 4.879843 1.404898 2.474767 14 C 2.853886 2.985684 5.900313 2.441548 3.831527 15 C 3.744699 3.803287 5.649072 2.946286 5.024919 16 C 1.735413 4.199852 7.172940 2.922762 4.249559 17 C 1.715010 6.301568 9.520817 4.941119 5.873287 18 C 2.541785 6.309876 8.755313 4.026953 5.291192 19 C 8.184263 11.505103 12.136582 7.887147 9.074084 20 C 3.980037 7.583337 9.425466 4.684587 5.985231 21 C 4.700576 8.666924 10.763927 5.997079 6.956705 22 C 6.075179 9.887522 11.541050 6.875551 7.858934 23 C 6.759710 10.151519 11.114013 6.677622 7.912534 24 C 6.290308 9.249837 9.823269 5.530523 7.073591 25 C 4.973002 7.936043 8.908767 4.401328 6.062639 26 C 5.254639 2.376096 3.627787 2.357451 2.959174 27 C 6.423554 3.626558 2.351140 2.646964 3.573143 28 C 7.602410 4.082319 1.346216 4.033414 4.572745 29 C 7.848062 3.620390 2.355802 4.946214 5.047376 30 C 6.926034 2.346965 3.614023 4.796702 4.630453 31 C 5.593419 1.355756 4.073020 3.684325 3.624096 32 H 7.990439 6.877693 6.529585 4.707134 3.122686 33 H 6.731328 3.350412 4.847757 4.242407 2.133600 34 H 4.078745 4.769526 5.746866 0.978722 3.233270 35 H 2.858686 2.264870 6.244136 3.361108 4.106129 36 H 2.451199 7.213678 10.600540 6.002503 6.791734 37 H 4.426988 8.676450 11.295605 6.500606 7.199751 38 H 6.776875 10.748753 12.581490 7.894324 8.698424 39 H 7.115679 9.693108 9.660533 5.726119 7.413963 40 H 4.911069 7.321652 7.916824 3.568275 5.590369 41 H 6.561867 4.514928 2.593091 2.248161 3.693792 42 H 8.886884 4.508634 2.599504 5.991044 6.010094 43 H 7.367762 2.559757 4.514041 5.766750 5.367485 44 H 4.110213 2.312919 6.126542 3.364784 2.072524 45 H 3.472095 3.844045 6.735855 2.718571 2.046174 46 H 4.221857 4.646834 5.538609 2.603301 5.143170 47 H 3.518524 4.379615 6.627011 3.932867 5.938332 48 H 4.645906 3.475705 4.927494 3.337027 5.216300 6 7 8 9 10 6 N 0.000000 7 N 2.262786 0.000000 8 N 4.425167 6.386519 0.000000 9 N 9.076654 11.152354 7.617013 0.000000 10 C 1.321580 1.358165 5.705122 9.839947 0.000000 11 C 2.203460 1.321924 5.619550 11.234232 2.086499 12 C 2.430129 3.594929 3.343136 9.958282 3.466431 13 C 3.268897 4.341830 2.936368 9.932955 4.233640 14 C 4.598699 5.838948 2.467107 10.019516 5.690469 15 C 5.704044 6.832738 3.156726 10.327991 6.706608 16 C 4.708133 6.396328 1.304225 8.880025 5.965711 17 C 5.992327 7.999128 2.305002 7.760191 7.312807 18 C 5.202545 7.317133 1.376154 6.856201 6.506364 19 C 8.146979 10.282543 6.471334 1.163318 8.997352 20 C 5.569201 7.799135 2.454849 5.389526 6.790725 21 C 6.455524 8.712915 3.724333 4.831516 7.640492 22 C 7.168253 9.422428 4.867676 3.508982 8.242234 23 C 7.100380 9.302815 5.075107 2.592303 8.072694 24 C 6.302459 8.450019 4.238838 3.509440 7.269031 25 C 5.486518 7.659445 2.858275 4.832347 6.587821 26 C 3.959637 4.231527 4.394664 11.254026 4.543540 27 C 4.289028 4.257633 5.157667 11.403913 4.594850 28 C 5.353852 4.782477 6.512612 12.713061 5.406138 29 C 6.054571 5.257293 7.186356 13.810962 6.099053 30 C 5.826296 5.231771 6.663242 13.696062 6.059704 31 C 4.848726 4.738825 5.331407 12.483340 5.332471 32 H 2.100571 2.150609 6.330176 9.538221 1.081647 33 H 3.230981 2.150306 6.102592 12.177873 3.146633 34 H 3.239270 4.986312 1.873585 8.084643 4.352593 35 H 5.084343 6.086449 3.317765 10.925011 6.119354 36 H 6.856061 8.890859 3.348953 7.721896 8.165899 37 H 6.817434 9.036494 4.065827 5.637470 8.032542 38 H 7.988374 10.228628 5.828100 3.489810 9.033504 39 H 6.575604 8.599480 4.881142 3.491050 7.414073 40 H 5.105768 7.156582 2.511396 5.648488 6.174489 41 H 4.074549 4.326672 4.903090 10.588591 4.388442 42 H 6.991923 5.963140 8.262704 14.808949 6.906870 43 H 6.631350 5.922637 7.425764 14.614543 6.844141 44 H 3.262264 3.968165 4.053056 10.891366 4.125001 45 H 2.526100 4.200768 2.744654 9.134208 3.761636 46 H 5.590187 6.851055 2.959619 9.581133 6.574135 47 H 6.616995 7.836560 3.473297 10.542187 7.684207 48 H 6.029437 6.810193 4.157855 11.271706 6.880518 11 12 13 14 15 11 C 0.000000 12 C 2.515934 0.000000 13 C 3.323882 1.554240 0.000000 14 C 4.741948 2.545078 1.562895 0.000000 15 C 5.810781 3.913819 2.553481 1.532990 0.000000 16 C 5.413360 2.953084 2.505760 1.501867 2.481064 17 C 7.162024 4.732484 4.781453 3.914704 4.692010 18 C 6.617510 4.331208 4.226698 3.662030 4.345618 19 C 10.276151 8.882582 8.850963 8.889247 9.228670 20 C 7.317898 5.298607 5.225681 4.916215 5.464155 21 C 8.291971 6.322336 6.462063 6.129669 6.764197 22 C 9.162629 7.398329 7.522802 7.323934 7.872455 23 C 9.164968 7.596964 7.555278 7.514794 7.903460 24 C 8.293521 6.771888 6.533162 6.569770 6.831638 25 C 7.327819 5.581821 5.284515 5.209965 5.523997 26 C 3.187198 2.502776 1.520210 2.534759 3.001529 27 C 3.555763 3.558533 2.529318 3.631808 3.688283 28 C 4.184487 4.691378 3.804237 4.784280 4.697997 29 C 4.495075 5.048593 4.346945 5.135737 5.138547 30 C 4.203109 4.366658 3.844395 4.425739 4.666683 31 C 3.554374 3.092158 2.557094 3.118718 3.625400 32 H 3.131090 4.453646 5.157682 6.595067 7.551883 33 H 1.080665 2.847936 3.525215 4.801888 5.820920 34 H 4.360197 2.662445 1.921373 2.473401 3.050457 35 H 4.864694 2.745459 2.170194 1.093068 2.158269 36 H 8.080588 5.685868 5.840303 4.953296 5.697798 37 H 8.531808 6.467386 6.753403 6.299085 7.052850 38 H 9.994055 8.252938 8.482686 8.257916 8.858296 39 H 8.549924 7.241638 6.880780 7.045376 7.165174 40 H 6.794334 5.116625 4.579014 4.582352 4.736434 41 H 3.860139 3.802137 2.722792 3.875215 3.838313 42 H 5.319156 6.093723 5.431263 6.189528 6.109945 43 H 4.867504 5.049418 4.694515 5.099552 5.380108 44 H 2.728909 1.090528 2.193462 2.812040 4.226516 45 H 3.310097 1.091125 2.181756 2.752699 4.187728 46 H 5.986668 4.210598 2.772127 2.166404 1.092384 47 H 6.772992 4.711748 3.507612 2.172385 1.092960 48 H 5.768984 4.233634 2.815662 2.171988 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432022 0.000000 18 C 2.227407 1.371536 0.000000 19 C 7.726495 6.610224 5.692888 0.000000 20 C 3.590435 2.535626 1.466783 4.226208 0.000000 21 C 4.716901 3.032253 2.500754 3.716843 1.403165 22 C 5.971871 4.410224 3.771782 2.451259 2.424094 23 C 6.314518 5.205678 4.263913 1.428984 2.797224 24 C 5.532135 4.942786 3.760000 2.451288 2.424679 25 C 4.148520 3.760345 2.481886 3.717274 1.402950 26 C 3.850543 6.217445 5.715819 10.202775 6.705435 27 C 4.868914 7.214643 6.516484 10.420388 7.309246 28 C 6.129243 8.515846 7.875782 11.752593 8.693864 29 C 6.577104 8.976989 8.524206 12.810366 9.495401 30 C 5.864674 8.201580 7.933786 12.642242 9.044966 31 C 4.513846 6.829826 6.574450 11.406783 7.713066 32 H 6.755864 7.921983 7.025570 8.791404 7.098291 33 H 5.677239 7.564802 7.155517 11.189347 8.006688 34 H 2.414131 4.133182 3.109861 7.021326 3.707507 35 H 2.121020 4.272272 4.332161 9.781216 5.694114 36 H 3.491544 1.081049 2.215436 6.611534 2.942146 37 H 4.824387 2.747006 2.727921 4.584472 2.163148 38 H 6.862414 5.077811 4.648320 2.672954 3.409019 39 H 6.175196 5.882300 4.631247 2.673429 3.409727 40 H 3.766783 4.026680 2.681259 4.593485 2.152916 41 H 4.889423 7.110841 6.237067 9.648470 6.840779 42 H 7.644922 10.048517 9.604197 13.825580 10.568058 43 H 6.509880 8.765165 8.638808 13.542441 9.825963 44 H 3.360306 5.081056 4.953675 9.799579 6.063520 45 H 2.558345 3.871777 3.485336 8.044315 4.414799 46 H 2.756284 4.798092 4.169321 8.518814 5.050900 47 H 2.703106 4.532919 4.421403 9.433634 5.597372 48 H 3.435154 5.726959 5.397181 10.189963 6.503228 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411236 1.403023 0.000000 24 C 2.793429 2.431244 1.402132 0.000000 25 C 2.418666 2.792982 2.410900 1.386614 0.000000 26 C 7.968072 8.999865 8.949750 7.850146 6.650213 27 C 8.627534 9.521312 9.269722 8.058721 6.990327 28 C 10.013834 10.905653 10.628708 9.396965 8.355621 29 C 10.780333 11.773281 11.623089 10.445176 9.320460 30 C 10.267216 11.363485 11.377263 10.292033 9.074256 31 C 8.911549 10.034435 10.110955 9.077037 7.824358 32 H 7.856898 8.288076 8.011709 7.262370 6.775583 33 H 9.010758 9.967895 10.026948 9.136113 8.088062 34 H 5.030635 5.921150 5.768513 4.661730 3.471651 35 H 6.797751 8.063942 8.383675 7.524570 6.151384 36 H 2.940090 4.261519 5.278740 5.290148 4.290278 37 H 1.085448 2.135572 3.391017 3.878642 3.406504 38 H 2.149567 1.085111 2.159706 3.413149 3.878051 39 H 3.878637 3.413429 2.159015 1.085228 2.150555 40 H 3.400105 3.877640 3.395960 2.145030 1.084697 41 H 8.175156 8.952612 8.569287 7.307208 6.342521 42 H 11.858927 12.839428 12.659764 11.462058 10.360876 43 H 11.002791 12.151933 12.248553 11.208414 9.957080 44 H 7.008848 8.164054 8.484806 7.726648 6.498067 45 H 5.333321 6.431010 6.739505 6.042070 4.861351 46 H 6.415408 7.394389 7.256470 6.089969 4.862595 47 H 6.811716 7.961044 8.092949 7.110573 5.798718 48 H 7.818474 8.910906 8.889502 7.765038 6.488814 26 27 28 29 30 26 C 0.000000 27 C 1.394756 0.000000 28 C 2.409127 1.387506 0.000000 29 C 2.827292 2.431574 1.387792 0.000000 30 C 2.445052 2.789214 2.385405 1.391874 0.000000 31 C 1.396666 2.382789 2.726839 2.397687 1.386492 32 H 5.510068 5.415699 6.192621 6.978623 7.052602 33 H 3.027552 3.503950 3.871604 3.856692 3.417807 34 H 3.192677 3.612286 4.998925 5.878798 5.632208 35 H 2.761677 4.047905 5.008959 5.062047 4.101726 36 H 7.271859 8.290305 9.587230 10.018915 9.199198 37 H 8.272117 9.073601 10.446933 11.099307 10.461235 38 H 9.975392 10.540255 11.925559 12.764437 12.310340 39 H 8.076255 8.098475 9.380862 10.521593 10.511253 40 H 5.841102 6.068734 7.411909 8.423350 8.265987 41 H 2.147175 1.082980 2.149469 3.407601 3.872107 42 H 3.911747 3.408460 2.150109 1.084656 2.165374 43 H 3.413239 3.873604 3.383578 2.165461 1.084910 44 H 2.738520 3.976364 4.906545 4.958850 4.029683 45 H 3.453149 4.465308 5.684086 6.108434 5.413427 46 H 3.330145 3.685713 4.786512 5.491723 5.258200 47 H 4.009340 4.749084 5.679881 6.002805 5.433958 48 H 2.665101 3.207533 3.967095 4.283913 3.886498 31 32 33 34 35 31 C 0.000000 32 H 6.367588 0.000000 33 H 2.967434 4.162701 0.000000 34 H 4.428434 4.980415 4.932004 0.000000 35 H 2.821936 7.100099 4.716144 3.479396 0.000000 36 H 7.828978 8.726688 8.489397 5.172998 5.219211 37 H 9.081736 8.317352 9.185431 5.559462 6.815041 38 H 10.966533 9.036556 10.804241 6.943373 8.936610 39 H 9.375051 7.315739 9.416826 4.961933 8.060867 40 H 7.074355 6.429304 7.512406 2.703888 5.604315 41 H 3.371227 5.059667 4.087773 3.175974 4.531300 42 H 3.392061 7.736330 4.618800 6.934183 6.071273 43 H 2.137749 7.857362 3.943054 6.552939 4.572542 44 H 2.796404 5.163124 2.685955 3.641469 2.566172 45 H 4.096022 4.612394 3.793752 2.552432 3.055024 46 H 4.260383 7.308504 6.156619 2.616948 3.063773 47 H 4.433630 8.528810 6.746320 3.864166 2.517541 48 H 3.080029 7.765490 5.621076 3.718322 2.482414 36 37 38 39 40 36 H 0.000000 37 H 2.325108 0.000000 38 H 4.727125 2.462704 0.000000 39 H 6.303915 4.963817 4.307661 0.000000 40 H 4.757009 4.302132 4.962727 2.477896 0.000000 41 H 8.186049 8.732558 9.992579 7.245126 5.379043 42 H 11.087051 12.183835 13.835052 11.496273 9.444153 43 H 9.714297 11.113570 13.068059 11.479435 9.188927 44 H 5.967097 7.011300 8.964964 8.253282 6.074714 45 H 4.770646 5.426915 7.243010 6.627161 4.574786 46 H 5.814297 6.861486 8.425538 6.309461 3.968372 47 H 5.432906 7.012450 8.901192 7.515875 5.117342 48 H 6.732180 8.111905 9.907929 8.018768 5.635128 41 42 43 44 45 41 H 0.000000 42 H 4.293524 0.000000 43 H 4.956567 2.523418 0.000000 44 H 4.464369 5.955415 4.508691 0.000000 45 H 4.539945 7.164047 6.067115 1.773243 0.000000 46 H 3.524045 6.455711 6.093257 4.759077 4.400041 47 H 4.917117 6.926130 6.014866 4.912533 4.844466 48 H 3.562907 5.188876 4.586854 4.420638 4.745231 46 47 48 46 H 0.000000 47 H 1.776135 0.000000 48 H 1.774161 1.773375 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327404 0.0737649 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 3134.9081224496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8537185953 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000043 -0.000047 0.000080 Rot= 1.000000 0.000002 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2106 1194. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1358 730. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 A.U. after 5 cycles NFock= 5 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 -0.000000645 -0.000003675 -0.000001216 2 9 0.000000463 -0.000001532 -0.000001084 3 9 0.000004829 0.000001696 -0.000000380 4 8 0.000005103 0.000002584 -0.000003761 5 7 -0.000005510 0.000001321 0.000002497 6 7 0.000000750 0.000001167 -0.000000605 7 7 -0.000001203 0.000000137 0.000002188 8 7 -0.000003254 -0.000001616 -0.000001411 9 7 -0.000000597 0.000001554 -0.000000279 10 6 -0.000000901 0.000005542 0.000003403 11 6 -0.000005999 -0.000001373 0.000001952 12 6 -0.000000957 0.000000171 -0.000001715 13 6 -0.000003853 -0.000002173 0.000003489 14 6 0.000006284 0.000002175 -0.000000931 15 6 -0.000001305 -0.000001846 -0.000002037 16 6 -0.000001137 -0.000000181 0.000000462 17 6 0.000001109 -0.000001116 -0.000002722 18 6 0.000000776 -0.000004236 0.000003355 19 6 0.000000186 0.000002547 0.000002906 20 6 -0.000000659 0.000000676 -0.000003260 21 6 -0.000000585 -0.000003072 0.000000572 22 6 -0.000002431 0.000000913 -0.000000761 23 6 0.000002264 -0.000001062 -0.000000152 24 6 -0.000000731 0.000001510 0.000000454 25 6 0.000002567 0.000001372 0.000000076 26 6 0.000001910 -0.000001732 -0.000002012 27 6 0.000002329 -0.000000023 0.000001331 28 6 -0.000003752 0.000004452 0.000002626 29 6 0.000003903 0.000000031 -0.000001770 30 6 0.000000461 -0.000001087 0.000002401 31 6 -0.000001653 0.000001722 -0.000001918 32 1 -0.000002523 0.000003035 0.000002659 33 1 -0.000001251 0.000001648 0.000000740 34 1 -0.000002564 0.000001324 0.000000376 35 1 0.000000699 -0.000001420 -0.000001538 36 1 -0.000001620 -0.000002508 -0.000002448 37 1 -0.000000672 -0.000002690 -0.000000016 38 1 -0.000001477 -0.000000854 0.000000181 39 1 0.000001916 0.000001744 0.000000577 40 1 0.000002246 -0.000000564 0.000001254 41 1 0.000000996 0.000002246 0.000001346 42 1 0.000001111 0.000001167 0.000000941 43 1 -0.000000398 -0.000000698 -0.000000262 44 1 -0.000002506 -0.000001267 -0.000000676 45 1 -0.000002301 -0.000001286 -0.000000404 46 1 0.000004087 -0.000000463 -0.000000425 47 1 0.000003782 -0.000002010 -0.000002055 48 1 0.000002716 -0.000002248 -0.000001950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006284 RMS 0.000002193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005887 RMS 0.000001146 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= -5.99D-09 DEPred=-5.33D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 8.43D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00243 0.00321 0.00374 0.00590 0.00815 Eigenvalues --- 0.00991 0.01151 0.01379 0.01603 0.01644 Eigenvalues --- 0.01804 0.01885 0.02044 0.02065 0.02124 Eigenvalues --- 0.02132 0.02156 0.02168 0.02171 0.02180 Eigenvalues --- 0.02191 0.02201 0.02204 0.02217 0.02221 Eigenvalues --- 0.02229 0.02239 0.02244 0.02272 0.02334 Eigenvalues --- 0.02417 0.02477 0.02534 0.02587 0.03209 Eigenvalues --- 0.04507 0.04798 0.04866 0.05120 0.05463 Eigenvalues --- 0.05580 0.05633 0.05890 0.06041 0.06712 Eigenvalues --- 0.06819 0.08327 0.08502 0.09478 0.12535 Eigenvalues --- 0.15291 0.15712 0.15882 0.15981 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16020 0.16040 0.16174 0.16679 0.16872 Eigenvalues --- 0.18841 0.19533 0.20953 0.22030 0.22193 Eigenvalues --- 0.22481 0.22967 0.23320 0.23490 0.23809 Eigenvalues --- 0.24046 0.24626 0.24892 0.24954 0.25001 Eigenvalues --- 0.25005 0.25158 0.25509 0.25851 0.26016 Eigenvalues --- 0.27258 0.28340 0.29408 0.30152 0.30499 Eigenvalues --- 0.31429 0.33222 0.34437 0.34447 0.34529 Eigenvalues --- 0.34598 0.34760 0.34775 0.35017 0.35291 Eigenvalues --- 0.35360 0.35388 0.35421 0.35427 0.35470 Eigenvalues --- 0.35645 0.35888 0.35915 0.36415 0.36633 Eigenvalues --- 0.40282 0.41073 0.41608 0.42097 0.42328 Eigenvalues --- 0.42993 0.43946 0.45284 0.45452 0.46407 Eigenvalues --- 0.46603 0.46797 0.47000 0.47265 0.47519 Eigenvalues --- 0.47744 0.47871 0.49455 0.50471 0.52351 Eigenvalues --- 0.52620 0.53815 0.54265 0.55973 0.59649 Eigenvalues --- 0.64358 0.66866 1.26036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.32530591D-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: 1.60286 -0.60286 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018741 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 3.27946 -0.00000 0.00001 -0.00000 0.00000 3.27946 R2 3.24090 0.00000 -0.00001 0.00000 -0.00001 3.24089 R3 2.56201 -0.00000 -0.00001 0.00000 -0.00001 2.56200 R4 2.54398 0.00000 0.00001 0.00000 0.00001 2.54399 R5 2.65487 -0.00000 0.00001 -0.00001 0.00000 2.65488 R6 1.84952 0.00000 0.00001 -0.00001 0.00000 1.84952 R7 2.54948 0.00000 0.00001 0.00000 0.00001 2.54949 R8 2.54135 -0.00000 -0.00001 0.00000 -0.00001 2.54134 R9 2.72557 0.00000 -0.00000 0.00001 0.00000 2.72557 R10 2.49742 0.00000 -0.00000 0.00000 -0.00000 2.49742 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46463 0.00000 -0.00002 0.00001 -0.00001 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00001 2.60056 R15 2.19835 -0.00000 -0.00000 0.00000 -0.00000 2.19835 R16 2.04402 0.00000 -0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 0.00000 2.04216 R18 2.93709 -0.00000 -0.00002 0.00000 -0.00001 2.93708 R19 2.06080 0.00000 0.00001 -0.00000 0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 0.00000 2.06193 R21 2.95344 -0.00000 -0.00000 -0.00001 -0.00001 2.95343 R22 2.87278 0.00000 -0.00001 0.00001 -0.00000 2.87278 R23 2.89693 0.00000 -0.00001 0.00001 0.00000 2.89693 R24 2.83812 0.00000 -0.00001 0.00001 0.00000 2.83812 R25 2.06560 0.00000 0.00001 -0.00000 0.00000 2.06560 R26 2.06431 0.00000 -0.00000 0.00000 0.00000 2.06431 R27 2.06540 -0.00000 0.00000 -0.00000 0.00000 2.06540 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 -0.00001 0.00001 0.00000 2.77182 R32 2.70039 -0.00000 0.00001 -0.00001 0.00000 2.70039 R33 2.65160 0.00000 -0.00001 0.00001 0.00000 2.65160 R34 2.65119 0.00000 -0.00001 0.00001 0.00000 2.65119 R35 2.61887 -0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 -0.00001 0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64965 -0.00000 -0.00000 0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 -0.00000 0.00000 -0.00000 2.62032 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 2.63571 -0.00000 0.00000 -0.00000 0.00000 2.63571 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 0.00000 -0.00001 0.00000 -0.00000 2.62200 R46 2.04654 -0.00000 -0.00000 0.00000 -0.00000 2.04653 R47 2.62255 -0.00000 -0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.62009 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A18 1.93464 -0.00000 -0.00001 -0.00000 -0.00001 1.93463 A19 1.91792 -0.00000 0.00002 -0.00002 -0.00000 1.91792 A20 1.89788 0.00000 0.00001 -0.00001 0.00000 1.89788 A21 1.91685 0.00000 0.00001 -0.00000 0.00000 1.91686 A22 1.93026 0.00000 -0.00000 -0.00000 -0.00000 1.93026 A23 1.87337 -0.00000 0.00000 -0.00001 -0.00000 1.87337 A24 1.91057 -0.00000 -0.00002 -0.00000 -0.00002 1.91055 A25 1.90212 0.00000 -0.00001 0.00002 0.00001 1.90213 A26 1.93021 -0.00000 0.00002 -0.00000 0.00001 1.93022 A27 1.93963 -0.00000 0.00001 0.00000 0.00001 1.93964 A28 1.91419 0.00000 0.00001 -0.00000 0.00001 1.91420 A29 1.89003 -0.00000 -0.00000 -0.00001 -0.00001 1.89002 A30 1.91412 -0.00000 -0.00001 0.00000 -0.00001 1.91411 A31 1.90942 0.00000 0.00000 0.00000 0.00001 1.90942 A32 1.89578 -0.00000 -0.00000 0.00000 -0.00000 1.89578 A33 1.92128 -0.00000 -0.00000 -0.00000 -0.00001 1.92127 A34 1.92894 0.00000 0.00001 -0.00000 0.00001 1.92895 A35 1.92824 0.00000 0.00000 0.00001 0.00002 1.92825 A36 1.89771 0.00000 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2.08866 A55 2.10163 -0.00000 -0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 -0.00000 0.00000 0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 0.00000 2.09247 A58 2.09359 0.00000 0.00000 -0.00000 0.00000 2.09360 A59 2.09712 -0.00000 -0.00001 0.00000 -0.00001 2.09711 A60 2.08833 0.00000 0.00000 0.00000 0.00000 2.08834 A61 2.09289 -0.00000 -0.00000 0.00000 -0.00000 2.09289 A62 2.10196 -0.00000 -0.00000 -0.00000 -0.00000 2.10196 A63 2.10713 0.00000 0.00000 0.00000 0.00001 2.10713 A64 2.08246 0.00000 0.00000 0.00001 0.00001 2.08247 A65 2.09356 -0.00000 -0.00001 -0.00001 -0.00002 2.09355 A66 2.10005 -0.00000 -0.00000 0.00000 -0.00000 2.10005 A67 2.13674 0.00000 0.00000 -0.00000 0.00000 2.13675 A68 2.04576 0.00000 0.00000 -0.00000 0.00000 2.04576 A69 2.09384 -0.00000 -0.00000 -0.00000 -0.00001 2.09384 A70 2.08740 -0.00000 0.00001 -0.00000 0.00000 2.08741 A71 2.10192 0.00000 -0.00000 0.00000 0.00000 2.10193 A72 2.07060 -0.00000 -0.00000 -0.00000 -0.00000 2.07060 A73 2.07695 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0.00007 -0.82924 D7 -2.93636 0.00000 -0.00001 0.00006 0.00006 -2.93630 D8 0.00855 0.00000 -0.00001 0.00004 0.00004 0.00859 D9 3.06122 0.00000 -0.00007 0.00005 -0.00002 3.06120 D10 -0.01016 -0.00000 -0.00000 -0.00001 -0.00001 -0.01018 D11 3.13946 -0.00000 0.00002 -0.00002 -0.00000 3.13946 D12 -3.05367 0.00000 0.00007 -0.00001 0.00006 -3.05362 D13 0.09595 0.00000 0.00009 -0.00003 0.00006 0.09601 D14 -1.55618 0.00000 0.00003 0.00007 0.00010 -1.55608 D15 2.58750 0.00000 0.00005 0.00006 0.00012 2.58762 D16 0.53851 0.00000 0.00005 0.00006 0.00012 0.53862 D17 1.47767 -0.00000 -0.00005 0.00008 0.00003 1.47770 D18 -0.66184 -0.00000 -0.00003 0.00007 0.00004 -0.66179 D19 -2.71083 -0.00000 -0.00003 0.00007 0.00004 -2.71078 D20 -0.00450 -0.00000 0.00001 -0.00007 -0.00005 -0.00455 D21 3.12922 0.00000 -0.00001 0.00001 -0.00000 3.12922 D22 -0.00130 0.00000 -0.00002 0.00006 0.00005 -0.00126 D23 -3.13487 -0.00000 0.00001 -0.00001 -0.00000 -3.13487 D24 0.00679 -0.00000 0.00001 -0.00003 -0.00002 0.00677 D25 3.13996 -0.00000 -0.00001 -0.00002 -0.00003 3.13993 D26 -0.00878 0.00000 0.00001 -0.00000 0.00001 -0.00878 D27 3.13436 0.00000 -0.00004 0.00009 0.00006 3.13442 D28 0.01494 -0.00000 -0.00000 -0.00001 -0.00001 0.01492 D29 -3.13810 -0.00000 0.00001 -0.00001 -0.00000 -3.13811 D30 0.94237 -0.00000 0.00006 -0.00004 0.00002 0.94238 D31 3.06478 0.00000 0.00005 -0.00005 0.00000 3.06479 D32 -1.10531 0.00000 0.00006 -0.00004 0.00001 -1.10530 D33 3.06353 -0.00000 0.00003 -0.00002 0.00000 3.06353 D34 -1.09724 0.00000 0.00002 -0.00003 -0.00001 -1.09725 D35 1.01585 0.00000 0.00002 -0.00002 -0.00000 1.01585 D36 -1.12138 -0.00000 0.00005 -0.00005 0.00000 -1.12138 D37 1.00104 0.00000 0.00004 -0.00005 -0.00001 1.00102 D38 3.11413 -0.00000 0.00005 -0.00005 -0.00000 3.11412 D39 -1.03981 0.00000 -0.00002 0.00003 0.00000 -1.03981 D40 1.07955 0.00000 -0.00003 0.00003 0.00000 1.07956 D41 -3.13750 0.00000 -0.00003 0.00003 -0.00000 -3.13751 D42 3.12905 0.00000 -0.00002 0.00003 0.00001 3.12906 D43 -1.03477 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0.00001 -0.00004 -0.00003 -1.09463 D62 0.99994 0.00000 0.00001 -0.00003 -0.00002 0.99992 D63 2.33867 -0.00000 -0.00001 -0.00006 -0.00007 2.33859 D64 -0.80463 -0.00000 0.00004 -0.00017 -0.00013 -0.80476 D65 -1.80989 0.00000 -0.00001 -0.00006 -0.00007 -1.80995 D66 1.33000 -0.00000 0.00004 -0.00016 -0.00012 1.32988 D67 0.27610 0.00000 -0.00001 -0.00006 -0.00006 0.27604 D68 -2.86719 -0.00000 0.00004 -0.00016 -0.00012 -2.86731 D69 -0.01410 0.00000 -0.00001 0.00002 0.00001 -0.01409 D70 3.13991 0.00000 -0.00001 0.00002 0.00000 3.13992 D71 3.10061 0.00000 0.00002 -0.00000 0.00002 3.10063 D72 -0.02856 0.00000 0.00002 -0.00000 0.00001 -0.02855 D73 2.85433 0.00000 0.00020 0.00010 0.00030 2.85463 D74 -0.28514 0.00000 0.00020 0.00008 0.00029 -0.28485 D75 -0.30028 0.00000 0.00021 0.00010 0.00031 -0.29997 D76 2.84343 0.00000 0.00021 0.00008 0.00030 2.84373 D77 3.13288 0.00000 0.00002 -0.00000 0.00001 3.13289 D78 -0.02851 0.00000 0.00002 -0.00000 0.00002 -0.02849 D79 -0.01082 0.00000 0.00001 0.00001 0.00002 -0.01080 D80 3.11097 0.00000 0.00002 0.00001 0.00003 3.11100 D81 -3.13627 0.00000 -0.00001 0.00001 -0.00001 -3.13628 D82 -0.00343 -0.00000 -0.00002 -0.00000 -0.00002 -0.00346 D83 0.00739 -0.00000 -0.00001 -0.00001 -0.00002 0.00738 D84 3.14023 -0.00000 -0.00001 -0.00002 -0.00003 3.14020 D85 0.00687 -0.00000 -0.00000 -0.00001 -0.00001 0.00686 D86 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D87 -3.11514 -0.00000 -0.00001 -0.00001 -0.00002 -3.11516 D88 0.01640 -0.00000 -0.00001 -0.00000 -0.00001 0.01640 D89 3.13844 0.00000 -0.00001 0.00001 0.00000 3.13845 D90 0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D91 0.00685 -0.00000 -0.00001 0.00000 -0.00001 0.00684 D92 -3.13101 -0.00000 -0.00001 -0.00001 -0.00002 -3.13103 D93 3.14137 0.00000 0.00001 -0.00001 0.00000 3.14137 D94 0.00360 -0.00000 0.00001 -0.00001 0.00000 0.00360 D95 -0.00396 0.00000 0.00001 0.00000 0.00001 -0.00395 D96 3.14145 0.00000 0.00001 0.00000 0.00001 3.14146 D97 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13288 0.00000 0.00000 0.00001 0.00001 -3.13286 D99 3.13766 -0.00000 0.00000 -0.00000 0.00000 3.13766 D100 0.00488 0.00000 0.00000 0.00001 0.00001 0.00489 D101 -3.10343 -0.00000 0.00001 0.00000 0.00001 -3.10341 D102 0.03223 -0.00000 0.00002 -0.00000 0.00001 0.03224 D103 0.00096 -0.00000 -0.00000 -0.00000 -0.00001 0.00096 D104 3.13662 -0.00000 -0.00000 -0.00000 -0.00001 3.13661 D105 -0.02789 0.00000 -0.00001 0.00000 -0.00001 -0.02790 D106 3.10226 0.00000 -0.00001 0.00000 -0.00001 3.10225 D107 -3.13144 0.00000 0.00000 0.00001 0.00001 -3.13143 D108 -0.00129 0.00000 0.00001 0.00001 0.00001 -0.00128 D109 3.13929 0.00000 -0.00000 0.00001 0.00000 3.13930 D110 0.00011 -0.00000 0.00001 -0.00001 -0.00000 0.00011 D111 0.00369 0.00000 -0.00001 0.00001 0.00000 0.00369 D112 -3.13550 0.00000 0.00000 -0.00001 -0.00000 -3.13550 D113 -3.14008 0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D114 0.00090 -0.00000 0.00001 -0.00001 -0.00000 0.00090 D115 -0.00090 0.00000 -0.00001 0.00001 0.00001 -0.00090 D116 3.14007 0.00000 -0.00000 0.00001 0.00001 3.14008 D117 0.00059 -0.00000 0.00001 -0.00001 -0.00000 0.00059 D118 3.14114 -0.00000 0.00001 -0.00001 0.00000 3.14115 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D121 3.13084 -0.00000 -0.00000 -0.00000 -0.00001 3.13083 D122 0.00051 -0.00000 -0.00001 -0.00000 -0.00001 0.00050 D123 -0.00974 -0.00000 -0.00001 -0.00000 -0.00001 -0.00975 D124 -3.14006 -0.00000 -0.00001 -0.00000 -0.00001 -3.14007 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001191 0.000006 NO RMS Displacement 0.000187 0.000004 NO Predicted change in Energy=-1.903901D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995633 7.983330 6.705323 2 9 0 -2.015863 10.796332 2.824331 3 9 0 2.461993 9.478647 0.052803 4 8 0 1.049030 8.394196 4.505497 5 7 0 1.083555 11.158294 5.096632 6 7 0 2.107037 10.873307 5.928153 7 7 0 2.704437 12.485531 4.457085 8 7 0 -0.529293 7.361542 6.476180 9 7 0 3.815298 4.266541 11.913516 10 6 0 3.051343 11.696095 5.506398 11 6 0 1.457786 12.111860 4.225306 12 6 0 -0.144678 10.403674 5.144044 13 6 0 -0.084460 9.167491 4.203902 14 6 0 -1.387764 8.321433 4.371842 15 6 0 -1.376318 7.099180 3.446625 16 6 0 -1.519543 7.873681 5.799343 17 6 0 -2.201489 7.296307 8.061267 18 6 0 -0.888083 7.035853 7.764205 19 6 0 3.016537 4.738489 11.211695 20 6 0 0.112003 6.451384 8.664025 21 6 0 -0.089678 6.418372 10.052228 22 6 0 0.857535 5.854378 10.892033 23 6 0 2.034962 5.317704 10.349708 24 6 0 2.252349 5.352546 8.964969 25 6 0 1.295584 5.915838 8.134307 26 6 0 0.061827 9.644871 2.768024 27 6 0 1.202576 9.324570 2.032197 28 6 0 1.349060 9.802073 0.737708 29 6 0 0.392193 10.601180 0.127961 30 6 0 -0.751284 10.927116 0.851524 31 6 0 -0.895490 10.448467 2.144760 32 1 0 4.023641 11.731476 5.978995 33 1 0 0.798754 12.498505 3.461095 34 1 0 0.851611 7.943388 5.351488 35 1 0 -2.242852 8.955909 4.124728 36 1 0 -2.739591 7.103790 8.978900 37 1 0 -0.985618 6.852931 10.484253 38 1 0 0.697797 5.834157 11.965132 39 1 0 3.164542 4.936393 8.549709 40 1 0 1.455101 5.938052 7.061634 41 1 0 1.971951 8.707533 2.479604 42 1 0 0.541159 10.957596 -0.885574 43 1 0 -1.532112 11.548552 0.425899 44 1 0 -0.974380 11.057384 4.872910 45 1 0 -0.277814 10.078309 6.176987 46 1 0 -0.497707 6.482839 3.650272 47 1 0 -2.273111 6.493692 3.600601 48 1 0 -1.346254 7.412226 2.399733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892343 0.000000 3 F 8.733709 5.428523 0.000000 4 O 4.622482 4.241479 4.795726 0.000000 5 N 5.413692 3.860150 5.491950 2.826813 0.000000 6 N 5.915505 5.161196 6.049034 3.047839 1.349134 7 N 7.603630 5.272619 5.338336 4.413813 2.190397 8 N 2.553814 5.229118 7.395248 2.727832 4.349685 9 N 9.344976 12.619583 13.025897 8.920119 10.071176 10 C 7.196386 5.803416 5.916596 3.989185 2.080704 11 C 6.559587 3.969834 5.035079 3.750548 1.344822 12 C 4.052604 3.006091 5.794061 2.422949 1.442309 13 C 4.016749 2.878656 4.879842 1.404900 2.474777 14 C 2.853890 2.985703 5.900328 2.441541 3.831517 15 C 3.744732 3.803315 5.649116 2.946284 5.024929 16 C 1.735414 4.199871 7.172954 2.922762 4.249542 17 C 1.715007 6.301597 9.520828 4.941126 5.873289 18 C 2.541794 6.309948 8.755339 4.026993 5.291296 19 C 8.184288 11.505233 12.136618 7.887228 9.074377 20 C 3.980048 7.583430 9.425492 4.684644 5.985416 21 C 4.700579 8.667134 10.764052 5.997229 6.957102 22 C 6.075186 9.887726 11.541166 6.875695 7.859344 23 C 6.759734 10.151642 11.114047 6.677699 7.912805 24 C 6.290337 9.249858 9.823206 5.530506 7.073671 25 C 4.973034 7.936040 8.908693 4.401284 6.062654 26 C 5.254626 2.376095 3.627789 2.357450 2.959187 27 C 6.423550 3.626557 2.351142 2.646958 3.573160 28 C 7.602409 4.082311 1.346223 4.033407 4.572751 29 C 7.848069 3.620391 2.355802 4.946215 5.047380 30 C 6.926033 2.346963 3.614023 4.796700 4.630445 31 C 5.593410 1.355753 4.073024 3.684327 3.624089 32 H 7.990392 6.877646 6.529451 4.707116 3.122693 33 H 6.731211 3.350363 4.847924 4.242496 2.133602 34 H 4.078696 4.769509 5.746861 0.978724 3.233322 35 H 2.858682 2.264886 6.244148 3.361099 4.106102 36 H 2.451184 7.213693 10.600548 6.002510 6.791720 37 H 4.426994 8.676763 11.295820 6.500832 7.200284 38 H 6.776870 10.749017 12.581664 7.894511 8.698939 39 H 7.115712 9.693061 9.660386 5.726032 7.413927 40 H 4.911126 7.321558 7.916651 3.568105 5.590189 41 H 6.561864 4.514928 2.593091 2.248156 3.693820 42 H 8.886893 4.508632 2.599508 5.991043 6.010096 43 H 7.367759 2.559752 4.514042 5.766748 5.367472 44 H 4.110110 2.312901 6.126541 3.364781 2.072518 45 H 3.471976 3.844043 6.735856 2.718571 2.046182 46 H 4.221901 4.646848 5.538634 2.603284 5.143173 47 H 3.518573 4.379666 6.627068 3.932858 5.938335 48 H 4.645935 3.475749 4.927567 3.337048 5.216345 6 7 8 9 10 6 N 0.000000 7 N 2.262785 0.000000 8 N 4.425275 6.386628 0.000000 9 N 9.077008 11.152766 7.617028 0.000000 10 C 1.321579 1.358165 5.705242 9.840379 0.000000 11 C 2.203458 1.321927 5.619648 11.234565 2.086500 12 C 2.430145 3.594927 3.343215 9.958492 3.466440 13 C 3.268870 4.341824 2.936423 9.933054 4.233627 14 C 4.598674 5.838929 2.467105 10.019524 5.690451 15 C 5.704014 6.832743 3.156659 10.327873 6.706600 16 C 4.708124 6.396314 1.304221 8.880039 5.965708 17 C 5.992370 7.999143 2.304994 7.760221 7.312848 18 C 5.202680 7.317256 1.376158 6.856213 6.506506 19 C 8.147330 10.282939 6.471353 1.163317 8.997772 20 C 5.569430 7.799358 2.454854 5.389538 6.790973 21 C 6.456005 8.713388 3.724372 4.831522 7.641005 22 C 7.168752 9.422940 4.867708 3.508991 8.242786 23 C 7.100709 9.303169 5.075125 2.592303 8.073076 24 C 6.302552 8.450141 4.238828 3.509436 7.269162 25 C 5.486535 7.659484 2.858254 4.832346 6.587865 26 C 3.959590 4.231508 4.394706 11.254110 4.543503 27 C 4.288952 4.257622 5.157697 11.403966 4.594795 28 C 5.353765 4.782443 6.512639 12.713109 5.406061 29 C 6.054500 5.257239 7.186396 13.811032 6.098976 30 C 5.826239 5.231705 6.663284 13.696152 6.059633 31 C 4.848683 4.738771 5.331455 12.483442 5.332418 32 H 2.100574 2.150607 6.330302 9.538721 1.081648 33 H 3.230983 2.150301 6.102692 12.178185 3.146631 34 H 3.239300 4.986380 1.873599 8.084730 4.352658 35 H 5.084318 6.086407 3.317774 10.925043 6.119324 36 H 6.856101 8.890860 3.348949 7.721950 8.165933 37 H 6.818063 9.037115 4.065903 5.637464 8.033202 38 H 7.988998 10.229279 5.828142 3.489827 9.034198 39 H 6.575547 8.599463 4.881115 3.491043 7.414050 40 H 5.105540 7.156396 2.511354 5.648472 6.174286 41 H 4.074471 4.326688 4.903115 10.588628 4.388402 42 H 6.991849 5.963083 8.262741 14.809014 6.906787 43 H 6.631302 5.922561 7.425807 14.614644 6.844070 44 H 3.262293 3.968149 4.053126 10.891588 4.125010 45 H 2.526154 4.200786 2.744738 9.134439 3.761676 46 H 5.590138 6.851057 2.959539 9.580980 6.574116 47 H 6.616965 7.836561 3.473186 10.541986 7.684196 48 H 6.029432 6.810229 4.157814 11.271602 6.880535 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323896 1.554234 0.000000 14 C 4.741937 2.545052 1.562889 0.000000 15 C 5.810805 3.913803 2.553483 1.532991 0.000000 16 C 5.413339 2.953056 2.505762 1.501868 2.481059 17 C 7.162014 4.732482 4.781465 3.914702 4.691982 18 C 6.617609 4.331294 4.226754 3.662038 4.345559 19 C 10.276475 8.882792 8.851068 8.889260 9.228562 20 C 7.318083 5.298749 5.225756 4.916220 5.464065 21 C 8.292374 6.322652 6.462244 6.129720 6.764092 22 C 9.163058 7.398642 7.522976 7.323976 7.872340 23 C 9.165260 7.597161 7.555378 7.514807 7.903357 24 C 8.293615 6.771935 6.533165 6.569744 6.831550 25 C 7.327843 5.581818 5.284491 5.209931 5.523922 26 C 3.187225 2.502778 1.520209 2.534765 3.001550 27 C 3.555818 3.558533 2.529316 3.631816 3.688314 28 C 4.184528 4.691373 3.804232 4.784290 4.698037 29 C 4.495095 5.048597 4.346948 5.135759 5.138596 30 C 4.203096 4.366657 3.844395 4.425757 4.666724 31 C 3.554357 3.092157 2.557095 3.118734 3.625434 32 H 3.131090 4.453660 5.157661 6.595047 7.551862 33 H 1.080665 2.847929 3.525264 4.801901 5.820985 34 H 4.360263 2.662449 1.921356 2.473344 3.050387 35 H 4.864654 2.745425 2.170182 1.093069 2.158275 36 H 8.080557 5.685853 5.840308 4.953290 5.697772 37 H 8.532349 6.467827 6.753672 6.299190 7.052766 38 H 9.994600 8.253332 8.482908 8.257976 8.858171 39 H 8.549901 7.241592 6.880715 7.045322 7.165091 40 H 6.794164 5.116466 4.578882 4.582289 4.736396 41 H 3.860217 3.802138 2.722790 3.875219 3.838337 42 H 5.319175 6.093726 5.431265 6.189549 6.109994 43 H 4.867473 5.049417 4.694513 5.099568 5.380146 44 H 2.728872 1.090530 2.193451 2.812007 4.226491 45 H 3.310090 1.091127 2.181751 2.752663 4.187696 46 H 5.986693 4.210574 2.772117 2.166401 1.092385 47 H 6.773009 4.711730 3.507616 2.172392 1.092960 48 H 5.769048 4.233650 2.815689 2.172002 1.093107 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227415 1.371539 0.000000 19 C 7.726513 6.610252 5.692901 0.000000 20 C 3.590442 2.535638 1.466783 4.226221 0.000000 21 C 4.716934 3.032234 2.500757 3.716846 1.403166 22 C 5.971899 4.410218 3.771786 2.451261 2.424098 23 C 6.314535 5.205704 4.263925 1.428986 2.797236 24 C 5.532132 4.942829 3.760009 2.451291 2.424684 25 C 4.148511 3.760392 2.481896 3.717277 1.402952 26 C 3.850551 6.217457 5.715866 10.202866 6.705498 27 C 4.868923 7.214652 6.516517 10.420450 7.309288 28 C 6.129253 8.515855 7.875814 11.752650 8.693902 29 C 6.577124 8.977010 8.524253 12.810445 9.495457 30 C 5.864691 8.201601 7.933839 12.642338 9.045032 31 C 4.513862 6.829847 6.574508 11.406889 7.713140 32 H 6.755868 7.922047 7.025730 8.791887 7.098568 33 H 5.677227 7.564781 7.155609 11.189648 8.006858 34 H 2.414086 4.133164 3.109881 7.021418 3.707559 35 H 2.121021 4.272275 4.332183 9.781253 5.694138 36 H 3.491537 1.081049 2.215442 6.611583 2.942171 37 H 4.824457 2.746960 2.727936 4.584461 2.163156 38 H 6.862449 5.077786 4.648319 2.672959 3.409022 39 H 6.175179 5.882352 4.631255 2.673433 3.409730 40 H 3.766769 4.026757 2.681284 4.593478 2.152923 41 H 4.889428 7.110845 6.237092 9.648517 6.840809 42 H 7.644942 10.048537 9.604242 13.825653 10.568110 43 H 6.509896 8.765187 8.638863 13.542546 9.826034 44 H 3.360275 5.081054 4.953760 9.799798 6.063663 45 H 2.558299 3.871766 3.485431 8.044546 4.414963 46 H 2.756283 4.798070 4.169252 8.518673 5.050787 47 H 2.703091 4.532864 4.421294 9.433444 5.597215 48 H 3.435159 5.726938 5.397141 10.189872 6.503159 21 22 23 24 25 21 C 0.000000 22 C 1.385847 0.000000 23 C 2.411237 1.403022 0.000000 24 C 2.793422 2.431237 1.402131 0.000000 25 C 2.418660 2.792976 2.410902 1.386614 0.000000 26 C 7.968242 9.000028 8.949836 7.850132 6.650175 27 C 8.627677 9.521449 9.269781 8.058681 6.990268 28 C 10.013975 10.905788 10.628762 9.396917 8.355558 29 C 10.780499 11.773441 11.623163 10.445145 9.320414 30 C 10.267397 11.363661 11.377353 10.292018 9.074221 31 C 8.911737 10.034617 10.111056 9.077035 7.824334 32 H 7.857461 8.288694 8.012144 7.262525 6.775641 33 H 9.011125 9.968286 10.027218 9.136208 8.088093 34 H 5.030772 5.921287 5.768599 4.661735 3.471621 35 H 6.797832 8.064013 8.383711 7.524559 6.151364 36 H 2.940046 4.261504 5.278786 5.290228 4.290362 37 H 1.085447 2.135557 3.391008 3.878635 3.406505 38 H 2.149564 1.085111 2.159706 3.413144 3.878046 39 H 3.878631 3.413424 2.159015 1.085229 2.150553 40 H 3.400103 3.877633 3.395953 2.145019 1.084696 41 H 8.175281 8.952730 8.569332 7.307156 6.342452 42 H 11.859090 12.839585 12.659833 11.462022 10.360826 43 H 11.002981 12.152119 12.248652 11.208406 9.957052 44 H 7.009170 8.164375 8.485009 7.726700 6.498071 45 H 5.333670 6.431351 6.739726 6.042136 4.861363 46 H 6.415270 7.394237 7.256335 6.089858 4.862504 47 H 6.811501 7.960819 8.092767 7.110446 5.798619 48 H 7.818402 8.910821 8.889417 7.764956 6.488745 26 27 28 29 30 26 C 0.000000 27 C 1.394756 0.000000 28 C 2.409122 1.387504 0.000000 29 C 2.827296 2.431577 1.387789 0.000000 30 C 2.445051 2.789213 2.385398 1.391875 0.000000 31 C 1.396667 2.382792 2.726834 2.397691 1.386491 32 H 5.510011 5.415609 6.192501 6.978508 7.052507 33 H 3.027646 3.504096 3.871747 3.856801 3.417856 34 H 3.192662 3.612275 4.998913 5.878789 5.632191 35 H 2.761676 4.047910 5.008965 5.062067 4.101742 36 H 7.271865 8.290310 9.587234 10.018929 9.199208 37 H 8.272379 9.073834 10.447168 11.099573 10.461518 38 H 9.975609 10.540445 11.925752 12.764659 12.310578 39 H 8.076168 8.098356 9.380735 10.521482 10.511161 40 H 5.840960 6.068568 7.411744 8.423204 8.265855 41 H 2.147175 1.082979 2.149468 3.407603 3.872105 42 H 3.911749 3.408464 2.150112 1.084654 2.165374 43 H 3.413238 3.873604 3.383573 2.165463 1.084911 44 H 2.738514 3.976360 4.906535 4.958849 4.029676 45 H 3.453151 4.465307 5.684082 6.108438 5.413428 46 H 3.330148 3.685725 4.786533 5.491751 5.258221 47 H 4.009370 4.749123 5.679936 6.002877 5.434025 48 H 2.665152 3.207597 3.967168 4.283991 3.886566 31 32 33 34 35 31 C 0.000000 32 H 6.367521 0.000000 33 H 2.967467 4.162698 0.000000 34 H 4.428418 4.980477 4.932086 0.000000 35 H 2.821947 7.100071 4.716117 3.479345 0.000000 36 H 7.828988 8.726753 8.489347 5.172986 5.219204 37 H 9.082024 8.318066 9.185926 5.559657 6.815183 38 H 10.966774 9.037336 10.804738 6.943544 8.936705 39 H 9.374977 7.315721 9.416820 4.961883 8.060824 40 H 7.074233 6.429096 7.512272 2.703733 5.604261 41 H 3.371229 5.059585 4.087931 3.175971 4.531300 42 H 3.392063 7.736205 4.618905 6.934174 6.071291 43 H 2.137746 7.857272 3.943065 6.552921 4.572557 44 H 2.796392 5.163142 2.685900 3.641463 2.566124 45 H 4.096022 4.612448 3.793734 2.552438 3.054983 46 H 4.260399 7.308469 6.156691 2.616868 3.063775 47 H 4.433685 8.528788 6.746377 3.864080 2.517566 48 H 3.080091 7.765488 5.621191 3.718279 2.482428 36 37 38 39 40 36 H 0.000000 37 H 2.324960 0.000000 38 H 4.727069 2.462679 0.000000 39 H 6.304015 4.963811 4.307659 0.000000 40 H 4.757131 4.302143 4.962720 2.477877 0.000000 41 H 8.186053 8.732764 9.992747 7.244995 5.378863 42 H 11.087064 12.184100 13.835273 11.496155 9.444005 43 H 9.714306 11.113865 13.068309 11.479351 9.188805 44 H 5.967079 7.011756 8.965371 8.253245 6.074574 45 H 4.770622 5.427393 7.243429 6.627136 4.574640 46 H 5.814284 6.861365 8.425373 6.309362 3.968330 47 H 5.432856 7.012229 8.900935 7.515778 5.117328 48 H 6.732158 8.111864 9.907840 8.018680 5.635078 41 42 43 44 45 41 H 0.000000 42 H 4.293526 0.000000 43 H 4.956566 2.523418 0.000000 44 H 4.464367 5.955414 4.508683 0.000000 45 H 4.539946 7.164050 6.067115 1.773247 0.000000 46 H 3.524051 6.455740 6.093277 4.759046 4.400005 47 H 4.917141 6.926205 6.014934 4.912510 4.844425 48 H 3.562960 5.188951 4.586912 4.420641 4.745230 46 47 48 46 H 0.000000 47 H 1.776132 0.000000 48 H 1.774159 1.773373 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327422 0.0737630 0.0661733 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9009523820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8465488186 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000356 0.000012 0.000032 Rot= 1.000000 0.000001 -0.000004 0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 4.07D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2770 367. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 A.U. after 5 cycles NFock= 5 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 -0.000000023 -0.000003494 -0.000002036 2 9 -0.000001692 -0.000001326 0.000000196 3 9 0.000001136 0.000002868 0.000002260 4 8 0.000001344 0.000000983 0.000001509 5 7 -0.000002036 -0.000003777 0.000001080 6 7 -0.000004725 0.000004505 0.000003420 7 7 -0.000005116 0.000003579 0.000005177 8 7 0.000002094 -0.000002286 -0.000000569 9 7 0.000000975 0.000000410 0.000001965 10 6 0.000000822 0.000000412 -0.000002111 11 6 -0.000002063 0.000002210 -0.000000957 12 6 -0.000000165 0.000004406 0.000000699 13 6 -0.000001028 -0.000003021 0.000001779 14 6 0.000002179 0.000002399 -0.000002492 15 6 0.000000396 -0.000002896 -0.000002367 16 6 -0.000004473 -0.000002066 -0.000000890 17 6 0.000001257 -0.000002667 -0.000000679 18 6 -0.000001073 -0.000001610 -0.000000306 19 6 -0.000001755 0.000004110 -0.000000502 20 6 -0.000000394 -0.000000008 -0.000002083 21 6 -0.000000529 -0.000001827 0.000001219 22 6 -0.000002926 0.000000484 0.000000541 23 6 0.000002696 -0.000001419 0.000000429 24 6 0.000000515 0.000000904 0.000000567 25 6 0.000001278 0.000000754 -0.000000615 26 6 0.000001270 0.000000258 -0.000001235 27 6 -0.000000016 0.000000767 0.000001647 28 6 0.000003138 0.000001917 -0.000002274 29 6 0.000000759 0.000000590 0.000001252 30 6 -0.000000294 -0.000000155 0.000000920 31 6 0.000002052 -0.000000578 -0.000003068 32 1 -0.000003153 0.000002646 0.000003035 33 1 -0.000001912 0.000000426 0.000000732 34 1 0.000002084 0.000000695 -0.000001255 35 1 0.000000659 -0.000002420 -0.000001473 36 1 -0.000001319 -0.000002657 -0.000002189 37 1 -0.000000952 -0.000002103 -0.000001045 38 1 -0.000001244 -0.000000803 -0.000000230 39 1 0.000001580 0.000001943 0.000000785 40 1 0.000001559 0.000000541 0.000000565 41 1 0.000001571 0.000001868 0.000001478 42 1 0.000001677 0.000001154 0.000000370 43 1 0.000000127 -0.000000746 -0.000000207 44 1 -0.000001733 -0.000001782 0.000000832 45 1 -0.000002199 -0.000000883 -0.000000884 46 1 0.000003511 -0.000000308 -0.000000562 47 1 0.000003422 -0.000001235 -0.000001525 48 1 0.000002718 -0.000000762 -0.000000905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005177 RMS 0.000001952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002524 RMS 0.000000717 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= -1.96D-09 DEPred=-1.90D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 7.12D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00232 0.00321 0.00340 0.00489 0.00821 Eigenvalues --- 0.00975 0.01148 0.01358 0.01639 0.01647 Eigenvalues --- 0.01804 0.01884 0.02046 0.02065 0.02124 Eigenvalues --- 0.02131 0.02150 0.02168 0.02170 0.02179 Eigenvalues --- 0.02192 0.02202 0.02204 0.02217 0.02222 Eigenvalues --- 0.02229 0.02239 0.02245 0.02274 0.02334 Eigenvalues --- 0.02422 0.02480 0.02535 0.03077 0.03274 Eigenvalues --- 0.04550 0.04809 0.04873 0.05159 0.05466 Eigenvalues --- 0.05565 0.05634 0.05923 0.06054 0.06729 Eigenvalues --- 0.06912 0.08461 0.08497 0.09471 0.12480 Eigenvalues --- 0.14891 0.15711 0.15883 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16020 Eigenvalues --- 0.16033 0.16097 0.16130 0.16715 0.17581 Eigenvalues --- 0.18895 0.19499 0.20815 0.22033 0.22436 Eigenvalues --- 0.22611 0.23002 0.23390 0.23481 0.23855 Eigenvalues --- 0.24003 0.24617 0.24848 0.24951 0.25000 Eigenvalues --- 0.25036 0.25151 0.25545 0.25870 0.26366 Eigenvalues --- 0.27313 0.28708 0.29362 0.30151 0.30471 Eigenvalues --- 0.31507 0.33225 0.34440 0.34462 0.34532 Eigenvalues --- 0.34614 0.34745 0.34830 0.35051 0.35295 Eigenvalues --- 0.35361 0.35390 0.35419 0.35427 0.35477 Eigenvalues --- 0.35650 0.35892 0.35917 0.36414 0.36685 Eigenvalues --- 0.40368 0.41178 0.41671 0.41973 0.42340 Eigenvalues --- 0.43128 0.43752 0.45332 0.45612 0.46396 Eigenvalues --- 0.46626 0.46817 0.47000 0.47337 0.47490 Eigenvalues --- 0.47736 0.47836 0.49431 0.50137 0.52363 Eigenvalues --- 0.53260 0.54131 0.54749 0.56113 0.59905 Eigenvalues --- 0.64480 0.66964 1.26437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.41988073D-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: 1.36752 -0.36752 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27946 -0.00000 0.00000 -0.00000 -0.00000 3.27946 R2 3.24089 0.00000 -0.00000 0.00000 -0.00000 3.24089 R3 2.56200 0.00000 -0.00000 0.00000 0.00000 2.56200 R4 2.54399 -0.00000 0.00001 -0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84952 R7 2.54949 -0.00000 0.00000 -0.00000 0.00000 2.54950 R8 2.54134 0.00000 -0.00000 0.00000 0.00000 2.54135 R9 2.72557 -0.00000 0.00000 -0.00000 -0.00000 2.72557 R10 2.49742 0.00000 -0.00000 0.00000 0.00000 2.49742 R11 2.56656 -0.00000 -0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 0.00000 2.49808 R13 2.46462 0.00000 -0.00000 0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 -0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 -0.00000 0.00001 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 0.00000 -0.00000 -0.00000 -0.00000 2.95343 R22 2.87278 0.00000 -0.00000 0.00000 0.00000 2.87278 R23 2.89693 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06540 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 0.00000 2.59183 R30 2.04289 -0.00000 -0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65160 R34 2.65119 0.00000 0.00000 -0.00000 0.00000 2.65120 R35 2.61887 -0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 -0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 -0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 0.00000 2.05056 R39 2.64964 0.00000 -0.00000 0.00000 -0.00000 2.64964 R40 2.62032 0.00000 -0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R43 2.63571 -0.00000 0.00000 -0.00000 -0.00000 2.63571 R44 2.63932 -0.00000 0.00000 -0.00000 0.00000 2.63932 R45 2.62200 0.00000 -0.00000 0.00000 0.00000 2.62200 R46 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R47 2.62254 0.00000 -0.00000 0.00000 -0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 -0.00000 0.00000 -0.00000 2.04970 R50 2.62009 -0.00000 -0.00000 -0.00000 -0.00000 2.62009 R51 2.05018 -0.00000 0.00000 -0.00000 0.00000 2.05019 A1 1.56438 0.00000 -0.00000 0.00000 -0.00000 1.56438 A2 1.85079 0.00000 -0.00001 0.00002 0.00001 1.85080 A3 1.91559 -0.00000 -0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00001 0.00000 0.00001 2.11209 A5 2.25139 -0.00000 -0.00001 0.00000 -0.00000 2.25139 A6 1.78631 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 0.00000 -0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 -0.00000 0.00000 1.96135 A9 2.01078 -0.00000 -0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15095 0.00000 -0.00000 0.00001 0.00000 2.15095 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 0.00000 -0.00001 0.00000 -0.00000 2.21176 A15 1.94256 -0.00000 0.00001 -0.00000 0.00000 1.94256 A16 1.90297 0.00000 -0.00000 0.00001 0.00000 1.90297 A17 1.86611 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93463 0.00000 -0.00000 0.00000 -0.00000 1.93463 A19 1.91792 -0.00000 -0.00000 -0.00001 -0.00001 1.91791 A20 1.89788 -0.00000 0.00000 -0.00001 -0.00000 1.89788 A21 1.91686 -0.00000 0.00000 -0.00000 0.00000 1.91686 A22 1.93026 0.00000 -0.00000 0.00001 0.00001 1.93027 A23 1.87337 -0.00000 -0.00000 -0.00001 -0.00001 1.87336 A24 1.91055 0.00000 -0.00001 0.00001 0.00000 1.91055 A25 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93022 -0.00000 0.00000 -0.00001 -0.00001 1.93021 A27 1.93964 -0.00000 0.00000 -0.00000 -0.00000 1.93963 A28 1.91420 0.00000 0.00000 0.00001 0.00001 1.91421 A29 1.89002 -0.00000 -0.00000 0.00000 -0.00000 1.89002 A30 1.91411 -0.00000 -0.00000 -0.00001 -0.00001 1.91410 A31 1.90942 0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 -0.00000 -0.00000 0.00000 0.00000 1.89578 A33 1.92127 -0.00000 -0.00000 -0.00000 -0.00000 1.92126 A34 1.92895 -0.00000 0.00000 -0.00000 0.00000 1.92895 A35 1.92825 -0.00000 0.00001 -0.00000 0.00000 1.92826 A36 1.89770 0.00000 -0.00000 0.00000 0.00000 1.89770 A37 1.89442 0.00000 -0.00000 0.00000 -0.00000 1.89442 A38 1.89246 0.00000 -0.00000 0.00000 0.00000 1.89246 A39 1.98198 -0.00000 -0.00000 0.00000 -0.00000 1.98198 A40 2.15556 0.00000 0.00000 0.00001 0.00001 2.15556 A41 2.14565 -0.00000 0.00000 -0.00001 -0.00001 2.14564 A42 1.92651 0.00000 0.00000 -0.00000 0.00000 1.92651 A43 2.10827 -0.00000 -0.00001 -0.00000 -0.00001 2.10826 A44 2.24810 0.00000 0.00000 0.00000 0.00001 2.24811 A45 1.99045 0.00000 -0.00001 0.00000 -0.00000 1.99045 A46 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00001 -0.00000 0.00001 2.20897 A48 2.11566 0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08942 0.00000 0.00000 -0.00000 0.00000 2.08943 A50 2.07810 -0.00000 -0.00000 -0.00000 -0.00001 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 0.00000 2.09786 A53 2.07819 -0.00000 -0.00001 0.00000 -0.00001 2.07818 A54 2.08866 -0.00000 0.00000 -0.00000 0.00000 2.08866 A55 2.10162 0.00000 -0.00000 0.00000 -0.00000 2.10162 A56 2.09286 0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 -0.00000 -0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A61 2.09289 -0.00000 -0.00000 -0.00000 -0.00000 2.09288 A62 2.10196 -0.00000 -0.00000 -0.00000 -0.00000 2.10195 A63 2.10713 0.00000 0.00000 -0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 -0.00000 0.00000 2.08247 A65 2.09355 -0.00000 -0.00001 0.00000 -0.00001 2.09354 A66 2.10005 0.00000 -0.00000 0.00000 -0.00000 2.10005 A67 2.13675 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 -0.00000 0.00000 -0.00000 2.09383 A70 2.08741 -0.00000 0.00000 -0.00000 -0.00000 2.08741 A71 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A72 2.07060 -0.00000 -0.00000 -0.00000 -0.00000 2.07060 A73 2.07695 0.00000 -0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 0.00000 2.13564 A75 2.06335 0.00000 -0.00000 0.00000 -0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 0.00000 2.10026 A77 2.11957 0.00000 -0.00000 0.00000 0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 0.00000 2.08230 A79 2.11936 0.00000 -0.00000 0.00000 0.00000 2.11936 A80 2.08153 -0.00000 -0.00000 -0.00000 -0.00000 2.08152 A81 2.08332 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 -0.00000 0.00000 2.05433 A83 2.14549 0.00000 -0.00000 0.00000 0.00000 2.14549 A84 3.14145 0.00000 0.00001 0.00000 0.00001 3.14145 A85 3.14214 0.00000 -0.00000 0.00002 0.00002 3.14215 D1 0.00070 0.00000 -0.00000 0.00001 0.00001 0.00070 D2 3.14068 0.00000 -0.00002 0.00003 0.00001 3.14069 D3 0.00750 -0.00000 -0.00000 -0.00001 -0.00001 0.00749 D4 -3.10971 -0.00000 -0.00001 -0.00001 -0.00001 -3.10973 D5 1.28134 0.00000 0.00002 0.00001 0.00003 1.28136 D6 -0.82924 -0.00000 0.00003 -0.00001 0.00002 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0.00000 -0.01079 D80 3.11100 -0.00000 0.00001 -0.00000 0.00001 3.11101 D81 -3.13628 0.00000 -0.00000 0.00000 0.00000 -3.13628 D82 -0.00346 0.00000 -0.00001 0.00001 -0.00000 -0.00346 D83 0.00738 0.00000 -0.00001 0.00000 -0.00000 0.00737 D84 3.14020 0.00000 -0.00001 0.00000 -0.00001 3.14019 D85 0.00686 0.00000 -0.00000 0.00000 -0.00000 0.00686 D86 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D87 -3.11516 0.00000 -0.00001 0.00000 -0.00001 -3.11517 D88 0.01640 -0.00000 -0.00000 -0.00000 -0.00000 0.01639 D89 3.13845 -0.00000 0.00000 -0.00000 0.00000 3.13845 D90 0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D91 0.00684 -0.00000 -0.00000 0.00000 -0.00000 0.00684 D92 -3.13103 -0.00000 -0.00001 0.00000 -0.00000 -3.13103 D93 3.14137 0.00000 0.00000 -0.00000 -0.00000 3.14137 D94 0.00360 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D95 -0.00395 0.00000 0.00000 -0.00000 0.00000 -0.00395 D96 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 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-0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 -0.00000 -0.00000 -0.00000 0.00059 D118 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 -0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D121 3.13083 0.00000 -0.00000 0.00000 -0.00000 3.13083 D122 0.00050 0.00000 -0.00000 0.00001 0.00000 0.00051 D123 -0.00975 0.00000 -0.00000 0.00000 -0.00000 -0.00975 D124 -3.14007 0.00000 -0.00000 0.00001 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000521 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-6.006004D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995627 7.983386 6.705353 2 9 0 -2.015832 10.796361 2.824341 3 9 0 2.461974 9.478548 0.052794 4 8 0 1.049048 8.394217 4.505518 5 7 0 1.083559 11.158341 5.096605 6 7 0 2.107074 10.873373 5.928095 7 7 0 2.704397 12.485614 4.457018 8 7 0 -0.529301 7.361545 6.476197 9 7 0 3.815270 4.266446 11.913500 10 6 0 3.051370 11.696145 5.506284 11 6 0 1.457748 12.111917 4.225271 12 6 0 -0.144661 10.403705 5.144047 13 6 0 -0.084447 9.167507 4.203921 14 6 0 -1.387754 8.321458 4.371864 15 6 0 -1.376309 7.099197 3.446655 16 6 0 -1.519545 7.873706 5.799365 17 6 0 -2.201486 7.296356 8.061295 18 6 0 -0.888088 7.035864 7.764226 19 6 0 3.016516 4.738426 11.211692 20 6 0 0.111994 6.451376 8.664038 21 6 0 -0.089748 6.418222 10.052231 22 6 0 0.857459 5.854211 10.892029 23 6 0 2.034947 5.317658 10.349712 24 6 0 2.252393 5.352640 8.964986 25 6 0 1.295632 5.915948 8.134329 26 6 0 0.061837 9.644863 2.768033 27 6 0 1.202573 9.324528 2.032202 28 6 0 1.349052 9.802006 0.737702 29 6 0 0.392193 10.601118 0.127950 30 6 0 -0.751271 10.927086 0.851519 31 6 0 -0.895473 10.448463 2.144763 32 1 0 4.023683 11.731536 5.978848 33 1 0 0.798685 12.498566 3.461088 34 1 0 0.851635 7.943396 5.351501 35 1 0 -2.242837 8.955937 4.124742 36 1 0 -2.739591 7.103869 8.978933 37 1 0 -0.985736 6.852679 10.484258 38 1 0 0.697671 5.833881 11.965118 39 1 0 3.164632 4.936581 8.549729 40 1 0 1.455202 5.938261 7.061667 41 1 0 1.971941 8.707488 2.479616 42 1 0 0.541156 10.957512 -0.885592 43 1 0 -1.532093 11.548529 0.425893 44 1 0 -0.974378 11.057398 4.872922 45 1 0 -0.277779 10.078347 6.176994 46 1 0 -0.497687 6.482869 3.650298 47 1 0 -2.273093 6.493701 3.600651 48 1 0 -1.346262 7.412233 2.399761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892349 0.000000 3 F 8.733697 5.428522 0.000000 4 O 4.622494 4.241479 4.795715 0.000000 5 N 5.413703 3.860109 5.491973 2.826829 0.000000 6 N 5.915548 5.161160 6.049021 3.047845 1.349135 7 N 7.603640 5.272549 5.338390 4.413849 2.190397 8 N 2.553813 5.229129 7.395238 2.727851 4.349742 9 N 9.344985 12.619602 13.025889 8.920128 10.071272 10 C 7.196424 5.803358 5.916560 3.989180 2.080708 11 C 6.559583 3.969767 5.035143 3.750582 1.344822 12 C 4.052607 3.006077 5.794077 2.422953 1.442308 13 C 4.016750 2.878655 4.879842 1.404901 2.474782 14 C 2.853896 2.985708 5.900307 2.441548 3.831520 15 C 3.744742 3.803326 5.649073 2.946290 5.024932 16 C 1.735414 4.199879 7.172942 2.922780 4.249571 17 C 1.715007 6.301602 9.520815 4.941136 5.873316 18 C 2.541796 6.309961 8.755330 4.027008 5.291353 19 C 8.184297 11.505249 12.136609 7.887237 9.074466 20 C 3.980051 7.583442 9.425482 4.684655 5.985486 21 C 4.700581 8.667196 10.764090 5.997286 6.957271 22 C 6.075188 9.887782 11.541200 6.875744 7.859507 23 C 6.759743 10.151660 11.114039 6.677710 7.912891 24 C 6.290348 9.249831 9.823147 5.530469 7.073664 25 C 4.973045 7.936007 8.908630 4.401238 6.062626 26 C 5.254624 2.376095 3.627788 2.357446 2.959186 27 C 6.423542 3.626557 2.351142 2.646949 3.573178 28 C 7.602399 4.082310 1.346224 4.033399 4.572764 29 C 7.848062 3.620391 2.355802 4.946208 5.047377 30 C 6.926029 2.346962 3.614024 4.796695 4.630425 31 C 5.593410 1.355753 4.073023 3.684325 3.624068 32 H 7.990442 6.877588 6.529396 4.707107 3.122696 33 H 6.731189 3.350291 4.848041 4.242546 2.133605 34 H 4.078718 4.769520 5.746841 0.978723 3.233363 35 H 2.858689 2.264892 6.244127 3.361104 4.106095 36 H 2.451177 7.213690 10.600535 6.002518 6.791737 37 H 4.426996 8.676870 11.295900 6.500925 7.200523 38 H 6.776868 10.749098 12.581726 7.894582 8.699153 39 H 7.115725 9.693003 9.660285 5.725957 7.413854 40 H 4.911148 7.321485 7.916535 3.567994 5.590065 41 H 6.561853 4.514927 2.593093 2.248144 3.693851 42 H 8.886885 4.508632 2.599509 5.991036 6.010093 43 H 7.367754 2.559749 4.514045 5.766742 5.367442 44 H 4.110086 2.312888 6.126575 3.364784 2.072518 45 H 3.471992 3.844042 6.735862 2.718565 2.046184 46 H 4.221921 4.646846 5.538567 2.603275 5.143169 47 H 3.518578 4.379695 6.627025 3.932857 5.938339 48 H 4.645939 3.475761 4.927532 3.337067 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262782 0.000000 8 N 4.425361 6.386702 0.000000 9 N 9.077141 11.152931 7.617033 0.000000 10 C 1.321580 1.358164 5.705321 9.840548 0.000000 11 C 2.203458 1.321927 5.619703 11.234687 2.086502 12 C 2.430150 3.594925 3.343248 9.958538 3.466443 13 C 3.268870 4.341836 2.936432 9.933066 4.233616 14 C 4.598689 5.838933 2.467102 10.019524 5.690451 15 C 5.704025 6.832751 3.156640 10.327848 6.706590 16 C 4.708177 6.396349 1.304221 8.880045 5.965752 17 C 5.992435 7.999181 2.304992 7.760231 7.312914 18 C 5.202772 7.317332 1.376159 6.856218 6.506600 19 C 8.147457 10.283091 6.471359 1.163317 8.997930 20 C 5.569541 7.799461 2.454855 5.389543 6.791093 21 C 6.456229 8.713605 3.724390 4.831524 7.641252 22 C 7.168972 9.423165 4.867723 3.508994 8.243038 23 C 7.100835 9.303310 5.075131 2.592302 8.073227 24 C 6.302564 8.450172 4.238820 3.509435 7.269185 25 C 5.486526 7.659488 2.858240 4.832345 6.587862 26 C 3.959573 4.231508 4.394708 11.254119 4.543466 27 C 4.288942 4.257661 5.157692 11.403966 4.594765 28 C 5.353746 4.782471 6.512633 12.713108 5.406018 29 C 6.054471 5.257228 7.186392 13.811036 6.098917 30 C 5.826203 5.231661 6.663284 13.696162 6.059568 31 C 4.848653 4.738731 5.331460 12.483455 5.332364 32 H 2.100574 2.150608 6.330390 9.538925 1.081648 33 H 3.230984 2.150299 6.102738 12.178294 3.146632 34 H 3.239344 4.986439 1.873626 8.084734 4.352691 35 H 5.084326 6.086391 3.317775 10.925051 6.119316 36 H 6.856160 8.890889 3.348950 7.721972 8.165997 37 H 6.818363 9.037404 4.065936 5.637462 8.033531 38 H 7.989277 10.229568 5.828162 3.489834 9.034521 39 H 6.575476 8.599418 4.881099 3.491041 7.413980 40 H 5.105414 7.156292 2.511327 5.648466 6.174156 41 H 4.074472 4.326759 4.903105 10.588621 4.388389 42 H 6.991817 5.963069 8.262736 14.809016 6.906724 43 H 6.631259 5.922495 7.425807 14.614655 6.843998 44 H 3.262300 3.968143 4.053136 10.891625 4.125020 45 H 2.526171 4.200789 2.744776 9.134481 3.761695 46 H 5.590139 6.851065 2.959523 9.580952 6.574096 47 H 6.616977 7.836568 3.473144 10.541930 7.684190 48 H 6.029441 6.810238 4.157803 11.271585 6.880520 11 12 13 14 15 11 C 0.000000 12 C 2.515920 0.000000 13 C 3.323908 1.554235 0.000000 14 C 4.741935 2.545053 1.562886 0.000000 15 C 5.810808 3.913805 2.553482 1.532992 0.000000 16 C 5.413361 2.953073 2.505768 1.501870 2.481054 17 C 7.162032 4.732492 4.781464 3.914703 4.691982 18 C 6.617663 4.331324 4.226762 3.662040 4.345548 19 C 10.276585 8.882834 8.851078 8.889261 9.228540 20 C 7.318158 5.298783 5.225763 4.916219 5.464046 21 C 8.292549 6.322765 6.462301 6.129739 6.764067 22 C 9.163236 7.398745 7.523025 7.323991 7.872312 23 C 9.165363 7.597203 7.555390 7.514809 7.903337 24 C 8.293624 6.771905 6.533129 6.569728 6.831539 25 C 7.327827 5.581773 5.284446 5.209912 5.523915 26 C 3.187235 2.502783 1.520210 2.534755 3.001534 27 C 3.555869 3.558546 2.529316 3.631798 3.688280 28 C 4.184572 4.691386 3.804232 4.784272 4.697999 29 C 4.495104 5.048606 4.346949 5.135744 5.138566 30 C 4.203069 4.366658 3.844395 4.425747 4.666706 31 C 3.554327 3.092156 2.557097 3.118729 3.625426 32 H 3.131094 4.453664 5.157649 6.595049 7.551853 33 H 1.080665 2.847929 3.525290 4.801901 5.820996 34 H 4.360314 2.662473 1.921364 2.473355 3.050385 35 H 4.864632 2.745425 2.170180 1.093069 2.158276 36 H 8.080563 5.685853 5.840303 4.953289 5.697776 37 H 8.532592 6.468002 6.753769 6.299230 7.052743 38 H 9.994833 8.253473 8.482980 8.257999 8.858139 39 H 8.549844 7.241514 6.880647 7.045294 7.165084 40 H 6.794055 5.116348 4.578784 4.582256 4.736406 41 H 3.860290 3.802151 2.722788 3.875200 3.838300 42 H 5.319183 6.093735 5.431265 6.189533 6.109962 43 H 4.867425 5.049413 4.694512 5.099560 5.380133 44 H 2.728864 1.090529 2.193451 2.811993 4.226481 45 H 3.310088 1.091127 2.181748 2.752671 4.187703 46 H 5.986693 4.210566 2.772102 2.166399 1.092386 47 H 6.773011 4.711733 3.507613 2.172393 1.092959 48 H 5.769054 4.233658 2.815699 2.172004 1.093107 16 17 18 19 20 16 C 0.000000 17 C 2.432016 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610261 5.692906 0.000000 20 C 3.590444 2.535642 1.466783 4.226226 0.000000 21 C 4.716950 3.032224 2.500759 3.716845 1.403167 22 C 5.971911 4.410213 3.771789 2.451262 2.424102 23 C 6.314542 5.205715 4.263931 1.428985 2.797242 24 C 5.532128 4.942847 3.760012 2.451291 2.424686 25 C 4.148505 3.760412 2.481899 3.717279 1.402952 26 C 3.850551 6.217454 5.715870 10.202873 6.705501 27 C 4.868915 7.214643 6.516513 10.420449 7.309283 28 C 6.129243 8.515845 7.875809 11.752648 8.693896 29 C 6.577117 8.977003 8.524252 12.810448 9.495455 30 C 5.864688 8.201597 7.933842 12.642346 9.045035 31 C 4.513863 6.829847 6.574515 11.406901 7.713147 32 H 6.755919 7.922130 7.025838 8.792077 7.098708 33 H 5.677240 7.564781 7.155649 11.189746 8.006918 34 H 2.414111 4.133182 3.109902 7.021423 3.707572 35 H 2.121023 4.272279 4.332190 9.781260 5.694143 36 H 3.491534 1.081049 2.215446 6.611604 2.942183 37 H 4.824487 2.746935 2.727942 4.584456 2.163159 38 H 6.862465 5.077773 4.648321 2.672960 3.409025 39 H 6.175169 5.882375 4.631258 2.673434 3.409732 40 H 3.766758 4.026791 2.681292 4.593475 2.152925 41 H 4.889418 7.110832 6.237083 9.648510 6.840798 42 H 7.644934 10.048530 9.604240 13.825655 10.568107 43 H 6.509892 8.765183 8.638867 13.542556 9.826038 44 H 3.360268 5.081039 4.953768 9.799829 6.063679 45 H 2.558326 3.871784 3.485467 8.044583 4.415000 46 H 2.756286 4.798082 4.169247 8.518650 5.050771 47 H 2.703072 4.532851 4.421260 9.433393 5.597170 48 H 3.435156 5.726937 5.397135 10.189858 6.503147 21 22 23 24 25 21 C 0.000000 22 C 1.385847 0.000000 23 C 2.411237 1.403023 0.000000 24 C 2.793419 2.431235 1.402131 0.000000 25 C 2.418658 2.792976 2.410904 1.386614 0.000000 26 C 7.968295 9.000075 8.949844 7.850092 6.650127 27 C 8.627721 9.521488 9.269780 8.058630 6.990210 28 C 10.014019 10.905828 10.628760 9.396866 8.355501 29 C 10.780549 11.773487 11.623166 10.445098 9.320361 30 C 10.267452 11.363710 11.377362 10.291978 9.074175 31 C 8.911795 10.034669 10.111068 9.077000 7.824292 32 H 7.857740 8.288984 8.012324 7.262562 6.775650 33 H 9.011274 9.968439 10.027308 9.136215 8.088078 34 H 5.030827 5.921332 5.768607 4.661696 3.471572 35 H 6.797861 8.064038 8.383720 7.524547 6.151349 36 H 2.940025 4.261497 5.278807 5.290265 4.290401 37 H 1.085446 2.135552 3.391005 3.878631 3.406504 38 H 2.149563 1.085111 2.159707 3.413143 3.878045 39 H 3.878629 3.413423 2.159015 1.085230 2.150553 40 H 3.400103 3.877632 3.395952 2.145015 1.084695 41 H 8.175317 8.952762 8.569325 7.307099 6.342387 42 H 11.859139 12.839630 12.659835 11.461973 10.360772 43 H 11.003036 12.152169 12.248662 11.208368 9.957008 44 H 7.009263 8.164461 8.485038 7.726662 6.498018 45 H 5.333791 6.431457 6.739765 6.042100 4.861312 46 H 6.415243 7.394207 7.256315 6.089850 4.862503 47 H 6.811430 7.960747 8.092720 7.110425 5.798606 48 H 7.818388 8.910804 8.889406 7.764949 6.488740 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409121 1.387505 0.000000 29 C 2.827296 2.431578 1.387789 0.000000 30 C 2.445050 2.789214 2.385397 1.391876 0.000000 31 C 1.396668 2.382792 2.726833 2.397691 1.386490 32 H 5.509969 5.415567 6.192443 6.978436 7.052434 33 H 3.027687 3.504191 3.871843 3.856858 3.417859 34 H 3.192660 3.612261 4.998900 5.878781 5.632190 35 H 2.761666 4.047893 5.008946 5.062050 4.101730 36 H 7.271858 8.290299 9.587222 10.018918 9.199199 37 H 8.272474 9.073918 10.447254 11.099667 10.461618 38 H 9.975682 10.540511 11.925820 12.764733 12.310656 39 H 8.076092 8.098266 9.380642 10.521395 10.511084 40 H 5.840861 6.068455 7.411635 8.423103 8.265763 41 H 2.147174 1.082979 2.149470 3.407605 3.872106 42 H 3.911749 3.408465 2.150111 1.084654 2.165375 43 H 3.413236 3.873605 3.383574 2.165465 1.084911 44 H 2.738531 3.976387 4.906565 4.958878 4.029695 45 H 3.453153 4.465310 5.684087 6.108444 5.413432 46 H 3.330114 3.685667 4.786473 5.491702 5.258187 47 H 4.009360 4.749091 5.679902 6.002855 5.434020 48 H 2.665146 3.207574 3.967136 4.283963 3.886549 31 32 33 34 35 31 C 0.000000 32 H 6.367463 0.000000 33 H 2.967457 4.162699 0.000000 34 H 4.428422 4.980508 4.932143 0.000000 35 H 2.821939 7.100066 4.716091 3.479358 0.000000 36 H 7.828982 8.726837 8.489332 5.173004 5.219204 37 H 9.082125 8.318428 9.186138 5.559747 6.815237 38 H 10.966852 9.037705 10.804941 6.943607 8.936740 39 H 9.374907 7.315655 9.416772 4.961809 8.060797 40 H 7.074146 6.428968 7.512176 2.703613 5.604229 41 H 3.371229 5.059559 4.088042 3.175949 4.531283 42 H 3.392062 7.736126 4.618960 6.934164 6.071274 43 H 2.137743 7.857191 3.943033 6.552921 4.572546 44 H 2.796405 5.163153 2.685887 3.641480 2.566107 45 H 4.096025 4.612469 3.793729 2.552456 3.054996 46 H 4.260376 7.308450 6.156702 2.616850 3.063773 47 H 4.433688 8.528782 6.746384 3.864068 2.517577 48 H 3.080086 7.765472 5.621209 3.718287 2.482424 36 37 38 39 40 36 H 0.000000 37 H 2.324890 0.000000 38 H 4.727044 2.462671 0.000000 39 H 6.304063 4.963807 4.307659 0.000000 40 H 4.757188 4.302146 4.962719 2.477871 0.000000 41 H 8.186040 8.732839 9.992804 7.244897 5.378739 42 H 11.087052 12.184193 13.835348 11.496066 9.443903 43 H 9.714296 11.113966 13.068388 11.479277 9.188718 44 H 5.967051 7.011911 8.965496 8.253164 6.074457 45 H 4.770629 5.427584 7.243574 6.627052 4.574514 46 H 5.814304 6.861339 8.425337 6.309360 3.968352 47 H 5.432849 7.012147 8.900849 7.515774 5.117356 48 H 6.732159 8.111855 9.907821 8.018674 5.635083 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523422 0.000000 44 H 4.464391 5.955444 4.508695 0.000000 45 H 4.539945 7.164057 6.067117 1.773245 0.000000 46 H 3.523988 6.455689 6.093250 4.759029 4.400002 47 H 4.917102 6.926181 6.014936 4.912501 4.844431 48 H 3.562939 5.188921 4.586898 4.420640 4.745241 46 47 48 46 H 0.000000 47 H 1.776132 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737624 0.0661731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8981912402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8437877691 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000131 -0.000010 0.000025 Rot= 1.000000 0.000001 -0.000002 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 472. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 472. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2392 71. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000354 -0.000002702 -0.000002117 2 9 -0.000001800 -0.000001503 -0.000000064 3 9 0.000000554 0.000003059 0.000002422 4 8 -0.000000011 0.000000834 0.000002322 5 7 -0.000000967 -0.000001631 0.000001749 6 7 -0.000002740 -0.000002322 -0.000001088 7 7 -0.000002258 -0.000001724 -0.000001198 8 7 0.000002518 -0.000001953 -0.000000043 9 7 0.000000900 0.000001216 0.000002073 10 6 -0.000005214 0.000007750 0.000004762 11 6 -0.000001626 0.000004807 0.000001569 12 6 -0.000000735 0.000002518 0.000001491 13 6 0.000000826 -0.000002155 0.000000959 14 6 0.000000846 -0.000000167 -0.000001626 15 6 0.000001851 -0.000002616 -0.000002367 16 6 -0.000002303 -0.000001243 -0.000001099 17 6 0.000000435 -0.000003512 -0.000000571 18 6 -0.000000992 -0.000000608 -0.000001573 19 6 -0.000001575 0.000002566 -0.000000795 20 6 -0.000000128 -0.000000588 -0.000001001 21 6 -0.000000431 -0.000001452 0.000000826 22 6 -0.000002073 0.000000153 0.000000303 23 6 0.000001642 -0.000000235 0.000000372 24 6 0.000000935 0.000000873 0.000000669 25 6 0.000001009 0.000000386 -0.000000206 26 6 0.000000983 0.000001016 -0.000000555 27 6 0.000000133 0.000001371 0.000000961 28 6 0.000004221 0.000001226 -0.000002007 29 6 0.000000152 0.000000821 0.000001519 30 6 -0.000000216 0.000000058 -0.000000148 31 6 0.000002302 -0.000000765 -0.000001830 32 1 -0.000003294 0.000002549 0.000002680 33 1 -0.000002288 0.000000292 0.000000888 34 1 0.000000766 0.000001549 -0.000001337 35 1 0.000000627 -0.000002204 -0.000001360 36 1 -0.000001125 -0.000003075 -0.000002048 37 1 -0.000001261 -0.000001917 -0.000001171 38 1 -0.000001258 -0.000000755 -0.000000336 39 1 0.000001376 0.000001959 0.000000840 40 1 0.000001343 0.000000686 0.000000267 41 1 0.000001543 0.000001889 0.000001101 42 1 0.000001657 0.000001203 0.000000261 43 1 0.000000323 -0.000000754 -0.000000432 44 1 -0.000001512 -0.000001521 0.000000530 45 1 -0.000001879 -0.000000973 -0.000000452 46 1 0.000002814 -0.000000258 -0.000000731 47 1 0.000002974 -0.000001408 -0.000001532 48 1 0.000002599 -0.000000740 -0.000000879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007750 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002969 RMS 0.000000587 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= -4.28D-10 DEPred=-6.01D-10 R= 7.12D-01 Trust test= 7.12D-01 RLast= 3.37D-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 --- 0.00200 0.00313 0.00333 0.00444 0.00821 Eigenvalues --- 0.00957 0.01145 0.01377 0.01626 0.01652 Eigenvalues --- 0.01805 0.01885 0.02047 0.02064 0.02124 Eigenvalues --- 0.02132 0.02146 0.02168 0.02170 0.02180 Eigenvalues --- 0.02191 0.02202 0.02204 0.02217 0.02224 Eigenvalues --- 0.02228 0.02242 0.02245 0.02276 0.02345 Eigenvalues --- 0.02454 0.02481 0.02529 0.03182 0.04486 Eigenvalues --- 0.04775 0.04876 0.05040 0.05457 0.05556 Eigenvalues --- 0.05631 0.05829 0.05946 0.06083 0.06703 Eigenvalues --- 0.07050 0.08411 0.08510 0.09434 0.12440 Eigenvalues --- 0.14890 0.15673 0.15886 0.15992 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16020 Eigenvalues --- 0.16033 0.16099 0.16197 0.16746 0.17717 Eigenvalues --- 0.19058 0.19644 0.20518 0.22029 0.22404 Eigenvalues --- 0.22718 0.23022 0.23435 0.23522 0.23831 Eigenvalues --- 0.24136 0.24658 0.24843 0.24963 0.25008 Eigenvalues --- 0.25035 0.25160 0.25542 0.25852 0.26464 Eigenvalues --- 0.27297 0.28632 0.29388 0.30161 0.30504 Eigenvalues --- 0.31497 0.33219 0.34433 0.34473 0.34544 Eigenvalues --- 0.34618 0.34729 0.34854 0.34997 0.35291 Eigenvalues --- 0.35361 0.35392 0.35410 0.35433 0.35455 Eigenvalues --- 0.35656 0.35889 0.35916 0.36441 0.36713 Eigenvalues --- 0.40441 0.41112 0.41677 0.42182 0.42370 Eigenvalues --- 0.43219 0.43586 0.45343 0.45706 0.46384 Eigenvalues --- 0.46641 0.46799 0.47013 0.47163 0.47341 Eigenvalues --- 0.47723 0.47856 0.49182 0.49887 0.52349 Eigenvalues --- 0.53259 0.54139 0.55331 0.56171 0.59867 Eigenvalues --- 0.64395 0.67637 1.26613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.69042047D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00066708D-03 Quartic linear search produced a step of -0.24815. Iteration 1 RMS(Cart)= 0.00006678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27946 -0.00000 0.00000 -0.00000 -0.00000 3.27946 R2 3.24089 0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56200 0.00000 -0.00000 0.00000 0.00000 2.56200 R4 2.54399 -0.00000 -0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 -0.00000 -0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84952 R7 2.54950 -0.00000 -0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 -0.00000 0.00000 0.00000 2.54135 R9 2.72557 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49742 0.00000 -0.00000 0.00000 0.00000 2.49742 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 -0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 0.00000 -0.00000 0.00000 0.00000 2.60057 R15 2.19835 0.00000 -0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 -0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 -0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 0.00000 0.00000 -0.00000 -0.00000 2.95343 R22 2.87278 0.00000 -0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 -0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 -0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 -0.00000 0.00000 0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 -0.00000 -0.00000 0.00000 -0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 -0.00000 0.00000 0.00000 2.65160 R34 2.65120 0.00000 -0.00000 0.00000 0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 -0.00000 0.00000 0.00000 2.65133 R38 2.05056 -0.00000 -0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 -0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63571 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 -0.00000 0.00000 0.00000 2.63932 R45 2.62200 0.00000 -0.00000 0.00000 0.00000 2.62201 R46 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R47 2.62254 0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 -0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62009 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05019 -0.00000 -0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 -0.00000 -0.00000 0.00001 0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 -0.00000 0.00000 0.00000 2.11210 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25138 A6 1.78632 -0.00000 -0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 -0.00000 -0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 -0.00000 0.00000 -0.00000 1.96135 A9 2.01078 0.00000 0.00000 -0.00000 0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15095 0.00000 -0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 -0.00000 -0.00000 0.00000 0.00000 2.14382 A14 2.21176 0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94256 -0.00000 -0.00000 -0.00000 -0.00000 1.94256 A16 1.90297 0.00000 -0.00000 0.00000 0.00000 1.90297 A17 1.86612 0.00000 -0.00000 0.00001 0.00001 1.86612 A18 1.93463 0.00000 0.00000 0.00000 0.00000 1.93463 A19 1.91791 0.00000 0.00000 -0.00000 -0.00000 1.91791 A20 1.89788 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91686 -0.00000 -0.00000 -0.00000 -0.00000 1.91686 A22 1.93027 0.00000 -0.00000 0.00001 0.00001 1.93027 A23 1.87336 0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91055 0.00000 -0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 -0.00000 0.00000 -0.00000 1.90213 A26 1.93021 -0.00000 0.00000 -0.00001 -0.00001 1.93020 A27 1.93963 0.00000 0.00000 0.00000 0.00000 1.93963 A28 1.91421 0.00000 -0.00000 0.00001 0.00001 1.91421 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00001 -0.00000 1.91410 A31 1.90942 -0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 -0.00000 -0.00000 0.00000 0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92895 -0.00000 -0.00000 -0.00000 -0.00000 1.92895 A35 1.92826 -0.00000 -0.00000 -0.00000 -0.00000 1.92825 A36 1.89770 0.00000 -0.00000 0.00000 0.00000 1.89770 A37 1.89442 0.00000 0.00000 -0.00000 0.00000 1.89442 A38 1.89246 0.00000 -0.00000 0.00000 0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 0.00000 -0.00000 0.00000 0.00000 2.15556 A41 2.14564 -0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 -0.00000 -0.00000 0.00000 -0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00001 -0.00001 2.10825 A44 2.24811 0.00000 -0.00000 0.00001 0.00001 2.24811 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20897 -0.00000 -0.00000 0.00000 0.00000 2.20897 A48 2.11566 -0.00000 -0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 -0.00000 0.00000 0.00000 2.08943 A50 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 -0.00000 -0.00000 0.00000 0.00000 2.10699 A52 2.09786 -0.00000 -0.00000 0.00000 0.00000 2.09786 A53 2.07818 0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 -0.00000 -0.00000 0.00000 0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 -0.00000 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0.00002 3.06119 D10 -0.01018 0.00000 0.00000 0.00001 0.00001 -0.01017 D11 3.13947 -0.00000 -0.00000 -0.00001 -0.00001 3.13946 D12 -3.05363 0.00000 0.00000 0.00001 0.00001 -3.05362 D13 0.09603 -0.00000 -0.00000 -0.00001 -0.00001 0.09601 D14 -1.55606 -0.00000 -0.00000 0.00001 0.00000 -1.55606 D15 2.58763 -0.00000 -0.00000 0.00001 0.00000 2.58763 D16 0.53864 -0.00000 -0.00000 0.00000 0.00000 0.53864 D17 1.47772 -0.00000 -0.00001 0.00001 0.00000 1.47772 D18 -0.66178 -0.00000 -0.00000 0.00001 0.00000 -0.66177 D19 -2.71076 -0.00000 -0.00000 0.00001 0.00000 -2.71076 D20 -0.00448 -0.00000 -0.00002 -0.00003 -0.00005 -0.00453 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00133 0.00000 0.00002 0.00003 0.00005 -0.00127 D23 -3.13487 -0.00000 -0.00000 0.00000 0.00000 -3.13487 D24 0.00681 -0.00000 -0.00001 -0.00002 -0.00003 0.00678 D25 3.13995 -0.00000 -0.00001 -0.00001 -0.00001 3.13994 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00877 D27 3.13441 0.00000 0.00000 -0.00001 -0.00001 3.13440 D28 0.01492 0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 0.00000 -0.00000 0.00000 0.00000 -3.13811 D30 0.94240 0.00000 -0.00000 0.00004 0.00004 0.94244 D31 3.06482 0.00000 -0.00001 0.00005 0.00005 3.06486 D32 -1.10528 -0.00000 -0.00001 0.00004 0.00004 -1.10524 D33 3.06355 -0.00000 -0.00000 0.00004 0.00004 3.06359 D34 -1.09721 0.00000 -0.00001 0.00006 0.00005 -1.09717 D35 1.01588 -0.00000 -0.00001 0.00005 0.00004 1.01592 D36 -1.12137 -0.00000 -0.00000 0.00004 0.00004 -1.12134 D37 1.00105 0.00000 -0.00001 0.00005 0.00004 1.00109 D38 3.11414 -0.00000 -0.00000 0.00004 0.00004 3.11417 D39 -1.03981 -0.00000 -0.00000 -0.00000 -0.00000 -1.03981 D40 1.07955 -0.00000 0.00000 -0.00000 -0.00000 1.07955 D41 -3.13750 -0.00000 -0.00000 0.00000 0.00000 -3.13750 D42 3.12906 -0.00000 0.00000 -0.00001 -0.00001 3.12905 D43 -1.03477 0.00000 0.00000 -0.00001 -0.00001 -1.03478 D44 1.03136 0.00000 0.00000 -0.00000 -0.00000 1.03136 D45 1.03306 0.00000 0.00000 -0.00000 -0.00000 1.03306 D46 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0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 -0.00000 -0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 -0.00000 0.00000 0.00000 0.00017 D121 3.13083 0.00000 0.00000 0.00000 0.00000 3.13083 D122 0.00051 0.00000 -0.00000 0.00000 0.00000 0.00051 D123 -0.00975 0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 -0.00000 -0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000373 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-2.909374D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995614 7.983433 6.705378 2 9 0 -2.015806 10.796374 2.824365 3 9 0 2.461959 9.478493 0.052783 4 8 0 1.049070 8.394226 4.505540 5 7 0 1.083571 11.158377 5.096566 6 7 0 2.107123 10.873435 5.928017 7 7 0 2.704359 12.485671 4.456898 8 7 0 -0.529303 7.361538 6.476213 9 7 0 3.815227 4.266360 11.913505 10 6 0 3.051375 11.696245 5.506182 11 6 0 1.457706 12.111954 4.225208 12 6 0 -0.144632 10.403719 5.144060 13 6 0 -0.084425 9.167515 4.203941 14 6 0 -1.387736 8.321473 4.371883 15 6 0 -1.376299 7.099211 3.446674 16 6 0 -1.519539 7.873717 5.799383 17 6 0 -2.201483 7.296388 8.061318 18 6 0 -0.888092 7.035867 7.764244 19 6 0 3.016484 4.738361 11.211699 20 6 0 0.111982 6.451362 8.664053 21 6 0 -0.089803 6.418113 10.052238 22 6 0 0.857397 5.854087 10.892033 23 6 0 2.034924 5.317611 10.349722 24 6 0 2.252413 5.352686 8.965006 25 6 0 1.295658 5.916009 8.134351 26 6 0 0.061855 9.644861 2.768048 27 6 0 1.202579 9.324507 2.032207 28 6 0 1.349048 9.801968 0.737699 29 6 0 0.392189 10.601083 0.127950 30 6 0 -0.751264 10.927070 0.851528 31 6 0 -0.895455 10.448462 2.144778 32 1 0 4.023704 11.731661 5.978712 33 1 0 0.798609 12.498575 3.461040 34 1 0 0.851659 7.943401 5.351520 35 1 0 -2.242815 8.955956 4.124757 36 1 0 -2.739593 7.103922 8.978957 37 1 0 -0.985821 6.852507 10.484265 38 1 0 0.697573 5.833684 11.965115 39 1 0 3.164682 4.936688 8.549753 40 1 0 1.455264 5.938391 7.061697 41 1 0 1.971947 8.707466 2.479621 42 1 0 0.541145 10.957465 -0.885598 43 1 0 -1.532086 11.548516 0.425905 44 1 0 -0.974372 11.057393 4.872960 45 1 0 -0.277710 10.078364 6.177013 46 1 0 -0.497668 6.482891 3.650305 47 1 0 -2.273075 6.493709 3.600685 48 1 0 -1.346268 7.412247 2.399779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892333 0.000000 3 F 8.733689 5.428522 0.000000 4 O 4.622500 4.241477 4.795720 0.000000 5 N 5.413713 3.860062 5.491968 2.826842 0.000000 6 N 5.915600 5.161117 6.048979 3.047851 1.349134 7 N 7.603650 5.272460 5.338361 4.413872 2.190396 8 N 2.553813 5.229128 7.395241 2.727867 4.349802 9 N 9.344987 12.619607 13.025912 8.920137 10.071371 10 C 7.196466 5.803295 5.916535 3.989216 2.080707 11 C 6.559571 3.969684 5.035153 3.750609 1.344823 12 C 4.052603 3.006069 5.794088 2.422952 1.442306 13 C 4.016747 2.878653 4.879845 1.404901 2.474778 14 C 2.853899 2.985702 5.900294 2.441553 3.831520 15 C 3.744754 3.803322 5.649045 2.946298 5.024931 16 C 1.735414 4.199874 7.172938 2.922792 4.249603 17 C 1.715007 6.301591 9.520814 4.941144 5.873355 18 C 2.541796 6.309957 8.755335 4.027020 5.291413 19 C 8.184298 11.505252 12.136629 7.887245 9.074559 20 C 3.980051 7.583440 9.425491 4.684665 5.985561 21 C 4.700578 8.667226 10.764131 5.997325 6.957413 22 C 6.075186 9.887808 11.541242 6.875779 7.859649 23 C 6.759746 10.151663 11.114056 6.677719 7.912981 24 C 6.290353 9.249806 9.823132 5.530447 7.073689 25 C 4.973050 7.935976 8.908608 4.401209 6.062636 26 C 5.254619 2.376095 3.627787 2.357448 2.959161 27 C 6.423537 3.626557 2.351142 2.646953 3.573169 28 C 7.602391 4.082311 1.346223 4.033404 4.572750 29 C 7.848048 3.620391 2.355802 4.946211 5.047349 30 C 6.926013 2.346962 3.614024 4.796697 4.630385 31 C 5.593398 1.355754 4.073022 3.684326 3.624027 32 H 7.990499 6.877525 6.529352 4.707139 3.122695 33 H 6.731149 3.350190 4.848076 4.242569 2.133607 34 H 4.078731 4.769521 5.746841 0.978722 3.233398 35 H 2.858691 2.264882 6.244110 3.361107 4.106082 36 H 2.451173 7.213673 10.600534 6.002526 6.791771 37 H 4.426991 8.676925 11.295964 6.500987 7.200708 38 H 6.776864 10.749141 12.581786 7.894630 8.699329 39 H 7.115730 9.692958 9.660243 5.725909 7.413834 40 H 4.911158 7.321428 7.916478 3.567920 5.590005 41 H 6.561852 4.514926 2.593094 2.248147 3.693857 42 H 8.886869 4.508633 2.599508 5.991039 6.010064 43 H 7.367734 2.559748 4.514046 5.766743 5.367396 44 H 4.110037 2.312889 6.126614 3.364785 2.072516 45 H 3.472018 3.844055 6.735861 2.718545 2.046186 46 H 4.221946 4.646833 5.538519 2.603272 5.143166 47 H 3.518587 4.379702 6.626997 3.932858 5.938338 48 H 4.645942 3.475755 4.927510 3.337087 5.216346 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425458 6.386778 0.000000 9 N 9.077286 11.153120 7.617034 0.000000 10 C 1.321580 1.358164 5.705428 9.840755 0.000000 11 C 2.203459 1.321926 5.619758 11.234819 2.086502 12 C 2.430149 3.594922 3.343272 9.958567 3.466442 13 C 3.268866 4.341827 2.936442 9.933075 4.233622 14 C 4.598707 5.838922 2.467101 10.019523 5.690468 15 C 5.704039 6.832735 3.156631 10.327836 6.706608 16 C 4.708241 6.396381 1.304221 8.880047 5.965815 17 C 5.992523 7.999237 2.304993 7.760233 7.313002 18 C 5.202881 7.317418 1.376160 6.856219 6.506718 19 C 8.147599 10.283266 6.471359 1.163318 8.998128 20 C 5.569669 7.799580 2.454854 5.389545 6.791243 21 C 6.456436 8.713806 3.724402 4.831523 7.641486 22 C 7.169178 9.423382 4.867731 3.508994 8.243284 23 C 7.100977 9.303472 5.075133 2.592301 8.073415 24 C 6.302625 8.450252 4.238811 3.509435 7.269288 25 C 5.486571 7.659540 2.858227 4.832346 6.587940 26 C 3.959536 4.231459 4.394715 11.254131 4.543433 27 C 4.288906 4.257632 5.157698 11.403982 4.594746 28 C 5.353701 4.782423 6.512637 12.713128 5.405981 29 C 6.054416 5.257147 7.186393 13.811054 6.098854 30 C 5.826147 5.231563 6.663285 13.696176 6.059496 31 C 4.848605 4.738647 5.331463 12.483466 5.332304 32 H 2.100573 2.150609 6.330510 9.539180 1.081648 33 H 3.230985 2.150298 6.102768 12.178404 3.146632 34 H 3.239389 4.986488 1.873647 8.084739 4.352759 35 H 5.084332 6.086356 3.317776 10.925053 6.119311 36 H 6.856247 8.890942 3.348952 7.721982 8.166084 37 H 6.818618 9.037650 4.065957 5.637459 8.033808 38 H 7.989523 10.229831 5.828174 3.489834 9.034812 39 H 6.575477 8.599447 4.881084 3.491042 7.414025 40 H 5.105371 7.156262 2.511303 5.648465 6.174146 41 H 4.074448 4.326763 4.903113 10.588638 4.388398 42 H 6.991759 5.962983 8.262736 14.809035 6.906656 43 H 6.631200 5.922384 7.425805 14.614667 6.843913 44 H 3.262299 3.968141 4.053129 10.891633 4.125014 45 H 2.526175 4.200792 2.744807 9.134488 3.761697 46 H 5.590151 6.851054 2.959522 9.580947 6.574120 47 H 6.616994 7.836552 3.473115 10.541892 7.684209 48 H 6.029444 6.810209 4.157801 11.271584 6.880526 11 12 13 14 15 11 C 0.000000 12 C 2.515918 0.000000 13 C 3.323904 1.554236 0.000000 14 C 4.741919 2.545057 1.562885 0.000000 15 C 5.810791 3.913809 2.553482 1.532993 0.000000 16 C 5.413378 2.953088 2.505774 1.501871 2.481052 17 C 7.162058 4.732498 4.781465 3.914705 4.691987 18 C 6.617719 4.331342 4.226768 3.662041 4.345546 19 C 10.276707 8.882859 8.851086 8.889260 9.228530 20 C 7.318238 5.298804 5.225769 4.916218 5.464039 21 C 8.292700 6.322837 6.462338 6.129751 6.764055 22 C 9.163395 7.398811 7.523058 7.324000 7.872299 23 C 9.165476 7.597228 7.555397 7.514809 7.903329 24 C 8.293669 6.771882 6.533106 6.569716 6.831536 25 C 7.327851 5.581740 5.284416 5.209898 5.523915 26 C 3.187203 2.502786 1.520212 2.534750 3.001526 27 C 3.555869 3.558554 2.529319 3.631789 3.688261 28 C 4.184561 4.691396 3.804235 4.784260 4.697974 29 C 4.495061 5.048613 4.346950 5.135730 5.138540 30 C 4.203000 4.366661 3.844396 4.425735 4.666686 31 C 3.554259 3.092156 2.557097 3.118720 3.625414 32 H 3.131094 4.453662 5.157653 6.595072 7.551877 33 H 1.080665 2.847926 3.525282 4.801866 5.820960 34 H 4.360356 2.662481 1.921366 2.473362 3.050392 35 H 4.864593 2.745426 2.170178 1.093069 2.158275 36 H 8.080584 5.685853 5.840301 4.953290 5.697785 37 H 8.532784 6.468114 6.753832 6.299255 7.052731 38 H 9.995031 8.253564 8.483029 8.258014 8.858123 39 H 8.549847 7.241459 6.880601 7.045273 7.165083 40 H 6.794008 5.116263 4.578717 4.582230 4.736416 41 H 3.860318 3.802159 2.722790 3.875192 3.838284 42 H 5.319141 6.093742 5.431267 6.189518 6.109934 43 H 4.867342 5.049413 4.694512 5.099547 5.380114 44 H 2.728861 1.090529 2.193453 2.811976 4.226470 45 H 3.310090 1.091127 2.181747 2.752693 4.187721 46 H 5.986681 4.210562 2.772091 2.166398 1.092386 47 H 6.772992 4.711736 3.507612 2.172393 1.092959 48 H 5.769029 4.233664 2.815708 2.172005 1.093107 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227419 1.371539 0.000000 19 C 7.726520 6.610263 5.692907 0.000000 20 C 3.590444 2.535642 1.466782 4.226228 0.000000 21 C 4.716959 3.032214 2.500760 3.716844 1.403168 22 C 5.971918 4.410207 3.771789 2.451262 2.424103 23 C 6.314544 5.205718 4.263933 1.428984 2.797245 24 C 5.532123 4.942856 3.760013 2.451291 2.424686 25 C 4.148497 3.760423 2.481900 3.717279 1.402952 26 C 3.850552 6.217454 5.715875 10.202883 6.705507 27 C 4.868915 7.214644 6.516520 10.420463 7.309291 28 C 6.129241 8.515844 7.875814 11.752665 8.693904 29 C 6.577111 8.976997 8.524252 12.810461 9.495459 30 C 5.864681 8.201589 7.933841 12.642357 9.045037 31 C 4.513860 6.829841 6.574516 11.406909 7.713150 32 H 6.755992 7.922238 7.025977 8.792320 7.098886 33 H 5.677233 7.564778 7.155677 11.189844 8.006971 34 H 2.414129 4.133196 3.109918 7.021428 3.707583 35 H 2.121024 4.272281 4.332192 9.781262 5.694143 36 H 3.491534 1.081049 2.215449 6.611614 2.942190 37 H 4.824504 2.746914 2.727945 4.584453 2.163160 38 H 6.862475 5.077762 4.648321 2.672960 3.409026 39 H 6.175159 5.882387 4.631258 2.673435 3.409732 40 H 3.766745 4.026810 2.681295 4.593474 2.152925 41 H 4.889420 7.110837 6.237091 9.648525 6.840809 42 H 7.644926 10.048522 9.604240 13.825670 10.568111 43 H 6.509882 8.765170 8.638862 13.542564 9.826037 44 H 3.360247 5.081003 4.953750 9.799832 6.063669 45 H 2.558361 3.871809 3.485492 8.044589 4.415017 46 H 2.756294 4.798103 4.169258 8.518646 5.050775 47 H 2.703056 4.532843 4.421238 9.433357 5.597141 48 H 3.435154 5.726939 5.397136 10.189858 6.503146 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.411238 1.403024 0.000000 24 C 2.793418 2.431235 1.402130 0.000000 25 C 2.418657 2.792976 2.410905 1.386614 0.000000 26 C 7.968333 9.000110 8.949854 7.850070 6.650099 27 C 8.627761 9.521526 9.269793 8.058611 6.990185 28 C 10.014060 10.905869 10.628775 9.396848 8.355477 29 C 10.780586 11.773524 11.623178 10.445078 9.320335 30 C 10.267487 11.363744 11.377370 10.291956 9.074147 31 C 8.911830 10.034701 10.111076 9.076977 7.824263 32 H 7.858012 8.289276 8.012554 7.262696 6.775753 33 H 9.011392 9.968567 10.027396 9.136242 8.088082 34 H 5.030865 5.921363 5.768614 4.661673 3.471542 35 H 6.797878 8.064051 8.383722 7.524536 6.151335 36 H 2.940009 4.261489 5.278818 5.290288 4.290426 37 H 1.085446 2.135549 3.391004 3.878629 3.406504 38 H 2.149562 1.085111 2.159707 3.413142 3.878045 39 H 3.878627 3.413423 2.159014 1.085230 2.150552 40 H 3.400103 3.877631 3.395951 2.145014 1.084695 41 H 8.175358 8.952801 8.569339 7.307081 6.342363 42 H 11.859176 12.839667 12.659847 11.461954 10.360746 43 H 11.003067 12.152200 12.248668 11.208344 9.956978 44 H 7.009301 8.164497 8.485039 7.726621 6.497965 45 H 5.333865 6.431516 6.739774 6.042058 4.861261 46 H 6.415239 7.394201 7.256313 6.089857 4.862514 47 H 6.811382 7.960699 8.092686 7.110409 5.798597 48 H 7.818384 8.910800 8.889406 7.764953 6.488745 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409121 1.387506 0.000000 29 C 2.827295 2.431579 1.387788 0.000000 30 C 2.445050 2.789214 2.385398 1.391876 0.000000 31 C 1.396668 2.382791 2.726833 2.397689 1.386489 32 H 5.509932 5.415537 6.192391 6.978361 7.052354 33 H 3.027661 3.504207 3.871854 3.856830 3.417789 34 H 3.192661 3.612262 4.998901 5.878781 5.632191 35 H 2.761657 4.047880 5.008929 5.062030 4.101712 36 H 7.271855 8.290299 9.587219 10.018908 9.199186 37 H 8.272537 9.073982 10.447319 11.099729 10.461677 38 H 9.975733 10.540566 11.925878 12.764789 12.310708 39 H 8.076047 8.098222 9.380600 10.521352 10.511040 40 H 5.840798 6.068393 7.411576 8.423044 8.265705 41 H 2.147173 1.082979 2.149472 3.407606 3.872106 42 H 3.911748 3.408465 2.150110 1.084654 2.165376 43 H 3.413236 3.873605 3.383575 2.165466 1.084911 44 H 2.738552 3.976417 4.906603 4.958914 4.029724 45 H 3.453154 4.465308 5.684089 6.108450 5.413441 46 H 3.330090 3.685629 4.786430 5.491661 5.258155 47 H 4.009357 4.749075 5.679881 6.002836 5.434010 48 H 2.665145 3.207564 3.967116 4.283937 3.886527 31 32 33 34 35 31 C 0.000000 32 H 6.367399 0.000000 33 H 2.967383 4.162699 0.000000 34 H 4.428423 4.980578 4.932174 0.000000 35 H 2.821926 7.100067 4.716029 3.479366 0.000000 36 H 7.828972 8.726949 8.489321 5.173019 5.219203 37 H 9.082186 8.318744 9.186292 5.559807 6.815268 38 H 10.966902 9.038048 10.805104 6.943651 8.936760 39 H 9.374863 7.315725 9.416763 4.961762 8.060777 40 H 7.074087 6.428975 7.512119 2.703536 5.604204 41 H 3.371228 5.059555 4.088081 3.175947 4.531273 42 H 3.392061 7.736042 4.618935 6.934165 6.071254 43 H 2.137742 7.857099 3.942942 6.552921 4.572527 44 H 2.796427 5.163147 2.685886 3.641478 2.566085 45 H 4.096035 4.612470 3.793731 2.552447 3.055027 46 H 4.260352 7.308480 6.156672 2.616850 3.063771 47 H 4.433686 8.528809 6.746344 3.864065 2.517583 48 H 3.080075 7.765481 5.621166 3.718303 2.482415 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.727024 2.462668 0.000000 39 H 6.304092 4.963806 4.307659 0.000000 40 H 4.757224 4.302148 4.962718 2.477868 0.000000 41 H 8.186045 8.732902 9.992860 7.244852 5.378676 42 H 11.087041 12.184255 13.835405 11.496023 9.443845 43 H 9.714277 11.114023 13.068437 11.479233 9.188660 44 H 5.967006 7.011986 8.965556 8.253096 6.074363 45 H 4.770647 5.427706 7.243660 6.626974 4.574411 46 H 5.814331 6.861334 8.425327 6.309369 3.968377 47 H 5.432846 7.012092 8.900791 7.515769 5.117372 48 H 6.732162 8.111851 9.907815 8.018680 5.635096 41 42 43 44 45 41 H 0.000000 42 H 4.293529 0.000000 43 H 4.956567 2.523424 0.000000 44 H 4.464417 5.955482 4.508718 0.000000 45 H 4.539936 7.164064 6.067128 1.773243 0.000000 46 H 3.523952 6.455646 6.093220 4.759013 4.400007 47 H 4.917084 6.926159 6.014928 4.912487 4.844450 48 H 3.562937 5.188892 4.586875 4.420636 4.745260 46 47 48 46 H 0.000000 47 H 1.776133 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327424 0.0737618 0.0661728 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8968767415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8424731825 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000108 -0.000007 0.000018 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2763. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2727 2710. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2823 1527. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 A.U. after 4 cycles NFock= 4 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 -0.000000025 -0.000002854 -0.000002446 2 9 -0.000001287 -0.000001353 -0.000000527 3 9 0.000000889 0.000002965 0.000002082 4 8 -0.000000066 0.000000745 0.000001517 5 7 -0.000000548 -0.000001224 0.000000911 6 7 -0.000004190 0.000002221 0.000002092 7 7 -0.000003428 0.000003072 0.000003047 8 7 0.000002008 -0.000001249 0.000000063 9 7 0.000000651 0.000001721 0.000001788 10 6 -0.000002419 0.000001769 0.000000214 11 6 -0.000000955 0.000002103 0.000000473 12 6 -0.000001671 0.000000434 0.000000973 13 6 0.000000582 -0.000000961 0.000000312 14 6 0.000000182 -0.000001832 -0.000001051 15 6 0.000002628 -0.000001920 -0.000002030 16 6 -0.000000106 -0.000000004 -0.000000995 17 6 -0.000000075 -0.000003058 -0.000000898 18 6 -0.000000631 -0.000000911 -0.000002076 19 6 -0.000001021 0.000001606 -0.000000264 20 6 0.000000027 -0.000000936 -0.000000359 21 6 -0.000000491 -0.000001134 0.000000394 22 6 -0.000001240 -0.000000162 0.000000147 23 6 0.000000652 0.000000550 0.000000236 24 6 0.000001183 0.000000840 0.000000657 25 6 0.000001036 0.000000056 0.000000003 26 6 0.000000513 0.000000281 -0.000000144 27 6 0.000000437 0.000001604 0.000000704 28 6 0.000003758 0.000001192 -0.000000714 29 6 0.000000313 0.000000927 0.000001166 30 6 0.000000032 0.000000114 -0.000000590 31 6 0.000001487 -0.000000947 -0.000000715 32 1 -0.000003225 0.000002839 0.000002564 33 1 -0.000002423 0.000000351 0.000000868 34 1 -0.000000138 0.000001416 -0.000000841 35 1 0.000000555 -0.000002118 -0.000001219 36 1 -0.000000867 -0.000003255 -0.000002064 37 1 -0.000001330 -0.000001886 -0.000001136 38 1 -0.000001273 -0.000000731 -0.000000329 39 1 0.000001300 0.000001907 0.000000874 40 1 0.000001256 0.000000672 0.000000219 41 1 0.000001556 0.000001837 0.000000899 42 1 0.000001519 0.000001235 0.000000333 43 1 0.000000351 -0.000000745 -0.000000563 44 1 -0.000001602 -0.000001189 0.000000150 45 1 -0.000001753 -0.000001038 -0.000000278 46 1 0.000002548 -0.000000412 -0.000000778 47 1 0.000002746 -0.000001642 -0.000001671 48 1 0.000002555 -0.000000894 -0.000000998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004190 RMS 0.000001497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001877 RMS 0.000000381 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.27D-10 DEPred=-2.91D-10 R= 4.38D-01 Trust test= 4.38D-01 RLast= 2.59D-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 --- 0.00220 0.00312 0.00332 0.00491 0.00822 Eigenvalues --- 0.00932 0.01124 0.01387 0.01567 0.01647 Eigenvalues --- 0.01805 0.01885 0.02044 0.02064 0.02124 Eigenvalues --- 0.02131 0.02147 0.02168 0.02170 0.02178 Eigenvalues --- 0.02194 0.02202 0.02204 0.02217 0.02224 Eigenvalues --- 0.02230 0.02241 0.02244 0.02283 0.02344 Eigenvalues --- 0.02472 0.02475 0.02529 0.03178 0.04567 Eigenvalues --- 0.04814 0.04881 0.05158 0.05455 0.05571 Eigenvalues --- 0.05635 0.05947 0.06068 0.06684 0.06813 Eigenvalues --- 0.07178 0.08441 0.08506 0.09396 0.12400 Eigenvalues --- 0.15066 0.15650 0.15879 0.15978 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16008 Eigenvalues --- 0.16021 0.16061 0.16214 0.16721 0.18051 Eigenvalues --- 0.19151 0.20036 0.20604 0.22024 0.22276 Eigenvalues --- 0.22551 0.22976 0.23384 0.23523 0.23825 Eigenvalues --- 0.24129 0.24678 0.24935 0.24966 0.25005 Eigenvalues --- 0.25081 0.25181 0.25573 0.25830 0.26351 Eigenvalues --- 0.27039 0.28532 0.29413 0.30205 0.30470 Eigenvalues --- 0.31293 0.33229 0.34421 0.34475 0.34528 Eigenvalues --- 0.34623 0.34700 0.34847 0.34952 0.35290 Eigenvalues --- 0.35360 0.35389 0.35414 0.35436 0.35445 Eigenvalues --- 0.35658 0.35889 0.35914 0.36454 0.36786 Eigenvalues --- 0.39990 0.41044 0.41684 0.42292 0.42409 Eigenvalues --- 0.42967 0.43846 0.45360 0.46313 0.46401 Eigenvalues --- 0.46476 0.46787 0.47026 0.47074 0.47365 Eigenvalues --- 0.47732 0.47877 0.48928 0.49832 0.52334 Eigenvalues --- 0.53027 0.54044 0.55027 0.56110 0.59565 Eigenvalues --- 0.64100 0.67287 1.26333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.24415095D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19971542D-03 Quartic linear search produced a step of -0.38677. Iteration 1 RMS(Cart)= 0.00008317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27946 -0.00000 0.00000 -0.00000 -0.00000 3.27946 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24090 R3 2.56200 0.00000 -0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 -0.00000 -0.00000 -0.00000 -0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84952 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 -0.00000 0.00000 0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49742 0.00000 -0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 -0.00000 0.00000 0.00000 2.46462 R14 2.60057 -0.00000 -0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 -0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 -0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87278 0.00000 -0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 -0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 -0.00000 0.00000 0.00000 2.83813 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 -0.00000 -0.00000 0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 -0.00000 0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 -0.00000 0.00000 0.00000 2.65160 R34 2.65120 0.00000 -0.00000 0.00000 0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 0.00000 2.61887 R36 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 0.00000 -0.00000 0.00000 0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 -0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 -0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 -0.00000 0.00000 0.00000 2.62201 R46 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 -0.00000 -0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 0.00000 -0.00000 0.00000 0.00000 2.04970 R50 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 0.00000 -0.00000 0.00000 0.00000 1.56438 A2 1.85080 -0.00000 -0.00000 -0.00000 -0.00001 1.85080 A3 1.91559 0.00000 -0.00000 0.00000 0.00000 1.91559 A4 2.11210 -0.00000 -0.00000 -0.00000 -0.00000 2.11209 A5 2.25138 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 -0.00000 -0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 0.00000 -0.00000 0.00000 0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 -0.00000 -0.00000 0.00000 0.00000 2.15096 A12 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 -0.00000 -0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 -0.00000 0.00000 -0.00001 -0.00001 1.94256 A16 1.90297 0.00000 -0.00000 0.00001 0.00001 1.90297 A17 1.86612 0.00000 -0.00000 0.00000 -0.00000 1.86612 A18 1.93463 0.00000 -0.00000 0.00000 0.00000 1.93464 A19 1.91791 -0.00000 0.00000 -0.00000 -0.00000 1.91791 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91686 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 -0.00000 0.00000 -0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 -0.00000 0.00000 0.00000 1.91056 A25 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93963 0.00000 -0.00000 0.00000 0.00000 1.93964 A28 1.91421 -0.00000 -0.00000 0.00000 -0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 0.00000 0.00000 -0.00000 0.00000 1.91410 A31 1.90942 -0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 0.00000 -0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92895 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 0.00000 1.92825 A36 1.89770 0.00000 -0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 -0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 -0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 -0.00000 0.00000 -0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10825 -0.00000 0.00000 0.00000 0.00001 2.10826 A44 2.24811 0.00000 -0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20897 -0.00000 -0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 -0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 0.00000 -0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10699 -0.00000 -0.00000 -0.00000 -0.00000 2.10698 A52 2.09786 -0.00000 -0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 0.00000 0.00000 0.00000 0.00001 2.07818 A54 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 -0.00000 0.00000 0.00000 2.10162 A56 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 -0.00000 -0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 -0.00000 -0.00000 -0.00000 -0.00000 2.09360 A59 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A60 2.08834 -0.00000 -0.00000 -0.00000 -0.00000 2.08834 A61 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A62 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A63 2.10714 0.00000 -0.00000 -0.00000 -0.00000 2.10714 A64 2.08248 -0.00000 -0.00000 -0.00000 -0.00000 2.08247 A65 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A66 2.10005 0.00000 -0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 A69 2.09383 0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 -0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10193 -0.00000 -0.00000 0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 -0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 0.00000 -0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 -0.00000 -0.00000 0.00000 0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 -0.00000 -0.00000 0.00000 0.00000 2.11936 A80 2.08152 0.00000 0.00000 0.00000 0.00000 2.08152 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 -0.00000 -0.00000 -0.00000 -0.00000 2.05433 A83 2.14549 0.00000 -0.00000 0.00000 0.00000 2.14549 A84 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 -0.00000 0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 0.00000 0.00070 D2 3.14070 -0.00000 -0.00000 -0.00001 -0.00001 3.14069 D3 0.00749 0.00000 -0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 0.00001 0.00001 -3.10972 D5 1.28138 -0.00000 -0.00001 -0.00002 -0.00002 1.28136 D6 -0.82921 0.00000 -0.00000 -0.00002 -0.00002 -0.82923 D7 -2.93626 0.00000 -0.00000 -0.00002 -0.00002 -2.93628 D8 0.00857 -0.00000 -0.00001 0.00000 -0.00001 0.00857 D9 3.06119 -0.00000 -0.00001 0.00002 0.00001 3.06120 D10 -0.01017 -0.00000 -0.00000 0.00001 0.00000 -0.01017 D11 3.13946 0.00000 0.00001 -0.00001 -0.00000 3.13946 D12 -3.05362 -0.00000 -0.00000 -0.00002 -0.00002 -3.05364 D13 0.09601 -0.00000 0.00001 -0.00003 -0.00002 0.09599 D14 -1.55606 -0.00000 -0.00000 -0.00005 -0.00005 -1.55611 D15 2.58763 -0.00000 -0.00000 -0.00005 -0.00005 2.58758 D16 0.53864 -0.00000 -0.00000 -0.00006 -0.00006 0.53859 D17 1.47772 0.00000 -0.00000 -0.00003 -0.00003 1.47770 D18 -0.66177 -0.00000 -0.00000 -0.00003 -0.00003 -0.66181 D19 -2.71076 -0.00000 -0.00000 -0.00003 -0.00003 -2.71080 D20 -0.00453 0.00000 0.00002 -0.00001 0.00001 -0.00452 D21 3.12922 0.00000 -0.00000 0.00000 0.00000 3.12922 D22 -0.00127 -0.00000 -0.00002 0.00001 -0.00001 -0.00128 D23 -3.13487 -0.00000 -0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00001 -0.00001 0.00000 0.00678 D25 3.13994 0.00000 0.00000 0.00000 0.00001 3.13995 D26 -0.00877 0.00000 -0.00000 -0.00000 -0.00000 -0.00878 D27 3.13440 0.00000 0.00000 0.00001 0.00001 3.13441 D28 0.01492 -0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 -0.00000 -0.00000 -0.00000 -0.00000 -3.13811 D30 0.94244 0.00000 -0.00001 -0.00003 -0.00004 0.94239 D31 3.06486 -0.00000 -0.00002 -0.00003 -0.00005 3.06482 D32 -1.10524 -0.00000 -0.00002 -0.00003 -0.00005 -1.10528 D33 3.06359 0.00000 -0.00001 -0.00002 -0.00004 3.06355 D34 -1.09717 -0.00000 -0.00002 -0.00002 -0.00004 -1.09721 D35 1.01592 -0.00000 -0.00002 -0.00002 -0.00004 1.01588 D36 -1.12134 0.00000 -0.00001 -0.00002 -0.00004 -1.12138 D37 1.00109 -0.00000 -0.00002 -0.00002 -0.00004 1.00105 D38 3.11417 -0.00000 -0.00001 -0.00002 -0.00004 3.11414 D39 -1.03981 -0.00000 0.00000 -0.00000 -0.00000 -1.03981 D40 1.07955 -0.00000 0.00000 -0.00000 0.00000 1.07955 D41 -3.13750 -0.00000 -0.00000 0.00000 -0.00000 -3.13750 D42 3.12905 0.00000 0.00000 0.00000 0.00000 3.12905 D43 -1.03478 0.00000 0.00000 0.00000 0.00000 -1.03477 D44 1.03136 0.00000 0.00000 0.00000 0.00000 1.03136 D45 1.03306 -0.00000 0.00000 0.00000 0.00000 1.03306 D46 -3.13077 0.00000 0.00000 0.00000 0.00000 -3.13077 D47 -1.06464 -0.00000 0.00000 0.00000 0.00000 -1.06463 D48 -0.03483 -0.00000 -0.00001 0.00001 0.00001 -0.03482 D49 -3.13722 -0.00000 -0.00000 0.00000 0.00000 -3.13722 D50 2.04022 -0.00000 -0.00000 0.00001 0.00000 2.04023 D51 -1.06217 -0.00000 -0.00000 0.00000 0.00000 -1.06217 D52 -2.14193 0.00000 -0.00000 0.00001 0.00001 -2.14192 D53 1.03887 0.00000 -0.00000 0.00000 0.00000 1.03887 D54 1.00577 -0.00000 0.00001 0.00001 0.00001 1.00578 D55 3.10235 -0.00000 0.00001 0.00001 0.00001 3.10236 D56 -1.08628 -0.00000 0.00001 0.00001 0.00001 -1.08626 D57 -1.11366 0.00000 0.00001 0.00000 0.00001 -1.11364 D58 0.98292 0.00000 0.00001 0.00000 0.00001 0.98293 D59 3.07748 0.00000 0.00001 0.00000 0.00001 3.07749 D60 3.09193 0.00000 0.00001 0.00000 0.00001 3.09194 D61 -1.09468 0.00000 0.00001 0.00000 0.00001 -1.09467 D62 0.99988 -0.00000 0.00001 0.00000 0.00001 0.99989 D63 2.33855 -0.00000 0.00001 0.00004 0.00005 2.33860 D64 -0.80478 -0.00000 0.00000 0.00003 0.00003 -0.80475 D65 -1.81000 0.00000 0.00001 0.00004 0.00005 -1.80995 D66 1.32986 -0.00000 0.00000 0.00003 0.00004 1.32989 D67 0.27599 0.00000 0.00001 0.00004 0.00005 0.27604 D68 -2.86734 0.00000 0.00000 0.00003 0.00004 -2.86731 D69 -0.01408 -0.00000 0.00000 -0.00000 -0.00000 -0.01408 D70 3.13991 0.00000 0.00000 0.00000 0.00000 3.13992 D71 3.10065 -0.00000 -0.00000 -0.00001 -0.00001 3.10064 D72 -0.02854 -0.00000 -0.00000 -0.00000 -0.00001 -0.02854 D73 2.85486 -0.00000 -0.00004 -0.00010 -0.00013 2.85473 D74 -0.28463 -0.00000 -0.00004 -0.00010 -0.00013 -0.28476 D75 -0.29973 -0.00000 -0.00004 -0.00010 -0.00014 -0.29987 D76 2.84397 -0.00000 -0.00004 -0.00010 -0.00014 2.84383 D77 3.13289 0.00000 0.00000 -0.00000 -0.00000 3.13289 D78 -0.02849 -0.00000 -0.00000 -0.00001 -0.00001 -0.02849 D79 -0.01079 0.00000 -0.00000 -0.00001 -0.00001 -0.01080 D80 3.11102 -0.00000 -0.00000 -0.00001 -0.00001 3.11101 D81 -3.13628 0.00000 -0.00000 0.00000 0.00000 -3.13628 D82 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00345 D83 0.00737 0.00000 0.00000 0.00000 0.00001 0.00738 D84 3.14019 -0.00000 0.00000 0.00001 0.00001 3.14020 D85 0.00686 -0.00000 0.00000 0.00000 0.00000 0.00686 D86 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D87 -3.11517 0.00000 0.00000 0.00001 0.00001 -3.11516 D88 0.01639 0.00000 0.00000 0.00000 0.00000 0.01640 D89 3.13845 0.00000 -0.00000 0.00000 0.00000 3.13845 D90 0.00058 0.00000 -0.00000 0.00000 0.00000 0.00058 D91 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D94 0.00359 -0.00000 0.00000 -0.00000 -0.00000 0.00359 D95 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D96 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D97 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13286 0.00000 -0.00000 -0.00000 -0.00000 -3.13286 D99 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13766 D100 0.00490 0.00000 -0.00000 -0.00000 -0.00000 0.00490 D101 -3.10343 -0.00000 0.00000 -0.00001 -0.00000 -3.10343 D102 0.03223 -0.00000 0.00000 -0.00001 -0.00000 0.03222 D103 0.00096 -0.00000 -0.00000 0.00000 -0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 -0.00000 0.00000 0.00000 -0.02788 D106 3.10226 0.00000 -0.00000 0.00001 0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 -0.00001 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 -0.00000 -0.00000 0.00000 0.00000 0.00011 D111 0.00369 0.00000 -0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 -0.00000 0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D114 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 D116 3.14008 0.00000 0.00000 -0.00000 0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D121 3.13083 0.00000 -0.00000 0.00001 0.00000 3.13084 D122 0.00051 -0.00000 -0.00000 0.00000 0.00000 0.00051 D123 -0.00975 0.00000 -0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 -0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000464 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-1.542125D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995637 7.983334 6.705329 2 9 0 -2.015825 10.796383 2.824373 3 9 0 2.461925 9.478528 0.052754 4 8 0 1.049061 8.394227 4.505517 5 7 0 1.083581 11.158330 5.096610 6 7 0 2.107075 10.873384 5.928129 7 7 0 2.704433 12.485583 4.457020 8 7 0 -0.529294 7.361550 6.476194 9 7 0 3.815257 4.266467 11.913521 10 6 0 3.051372 11.696164 5.506333 11 6 0 1.457787 12.111887 4.225259 12 6 0 -0.144645 10.403707 5.144058 13 6 0 -0.084436 9.167513 4.203925 14 6 0 -1.387744 8.321464 4.371859 15 6 0 -1.376302 7.099208 3.446639 16 6 0 -1.519544 7.873696 5.799357 17 6 0 -2.201498 7.296304 8.061273 18 6 0 -0.888091 7.035849 7.764215 19 6 0 3.016509 4.738449 11.211706 20 6 0 0.111993 6.451374 8.664034 21 6 0 -0.089746 6.418244 10.052229 22 6 0 0.857460 5.854242 10.892033 23 6 0 2.034945 5.317674 10.349720 24 6 0 2.252388 5.352635 8.964994 25 6 0 1.295628 5.915934 8.134329 26 6 0 0.061839 9.644874 2.768035 27 6 0 1.202559 9.324527 2.032185 28 6 0 1.349021 9.801998 0.737679 29 6 0 0.392156 10.601116 0.127943 30 6 0 -0.751293 10.927098 0.851530 31 6 0 -0.895475 10.448479 2.144777 32 1 0 4.023673 11.731565 5.978921 33 1 0 0.798744 12.498506 3.461044 34 1 0 0.851654 7.943411 5.351502 35 1 0 -2.242824 8.955946 4.124738 36 1 0 -2.739611 7.103792 8.978901 37 1 0 -0.985729 6.852717 10.484249 38 1 0 0.697675 5.833930 11.965123 39 1 0 3.164626 4.936567 8.549741 40 1 0 1.455195 5.938233 7.061667 41 1 0 1.971929 8.707483 2.479590 42 1 0 0.541106 10.957506 -0.885603 43 1 0 -1.532117 11.548546 0.425916 44 1 0 -0.974361 11.057405 4.872946 45 1 0 -0.277758 10.078340 6.177002 46 1 0 -0.497676 6.482883 3.650275 47 1 0 -2.273082 6.493710 3.600637 48 1 0 -1.346259 7.412253 2.399748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892351 0.000000 3 F 8.733690 5.428523 0.000000 4 O 4.622509 4.241476 4.795727 0.000000 5 N 5.413742 3.860102 5.491999 2.826809 0.000000 6 N 5.915581 5.161156 6.049098 3.047858 1.349133 7 N 7.603679 5.272548 5.338422 4.413820 2.190396 8 N 2.553814 5.229115 7.395240 2.727855 4.349731 9 N 9.344980 12.619585 13.025931 8.920132 10.071251 10 C 7.196459 5.803361 5.916662 3.989194 2.080706 11 C 6.559625 3.969762 5.035144 3.750546 1.344824 12 C 4.052645 3.006069 5.794096 2.422949 1.442306 13 C 4.016764 2.878653 4.879847 1.404900 2.474774 14 C 2.853899 2.985702 5.900289 2.441552 3.831517 15 C 3.744728 3.803328 5.649036 2.946299 5.024928 16 C 1.735413 4.199871 7.172937 2.922790 4.249581 17 C 1.715008 6.301599 9.520819 4.941151 5.873349 18 C 2.541794 6.309947 8.755337 4.027016 5.291357 19 C 8.184291 11.505230 12.136644 7.887239 9.074442 20 C 3.980049 7.583426 9.425496 4.684659 5.985477 21 C 4.700579 8.667166 10.764100 5.997283 6.957246 22 C 6.075185 9.887753 11.541218 6.875741 7.859479 23 C 6.759740 10.151641 11.114068 6.677713 7.912870 24 C 6.290345 9.249825 9.823182 5.530480 7.073656 25 C 4.973042 7.936003 8.908658 4.401251 6.062625 26 C 5.254632 2.376095 3.627787 2.357450 2.959184 27 C 6.423545 3.626557 2.351142 2.646959 3.573191 28 C 7.602397 4.082313 1.346221 4.033410 4.572786 29 C 7.848053 3.620392 2.355802 4.946215 5.047396 30 C 6.926023 2.346963 3.614024 4.796700 4.630436 31 C 5.593412 1.355755 4.073021 3.684327 3.624068 32 H 7.990471 6.877592 6.529525 4.707130 3.122693 33 H 6.731232 3.350279 4.847977 4.242486 2.133607 34 H 4.078736 4.769514 5.746851 0.978721 3.233337 35 H 2.858697 2.264881 6.244103 3.361105 4.106094 36 H 2.451178 7.213689 10.600540 6.002535 6.791779 37 H 4.426992 8.676825 11.295897 6.500912 7.200487 38 H 6.776867 10.749062 12.581741 7.894575 8.699117 39 H 7.115721 9.693004 9.660330 5.725973 7.413851 40 H 4.911143 7.321493 7.916569 3.568018 5.590078 41 H 6.561857 4.514926 2.593095 2.248153 3.693861 42 H 8.886873 4.508634 2.599507 5.991043 6.010115 43 H 7.367744 2.559749 4.514045 5.766746 5.367451 44 H 4.110122 2.312884 6.126595 3.364782 2.072519 45 H 3.472038 3.844032 6.735879 2.718557 2.046185 46 H 4.221910 4.646845 5.538527 2.603280 5.143157 47 H 3.518548 4.379698 6.626983 3.932862 5.938334 48 H 4.645924 3.475767 4.927488 3.337079 5.216348 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425358 6.386687 0.000000 9 N 9.077122 11.152901 7.617033 0.000000 10 C 1.321581 1.358163 5.705320 9.840527 0.000000 11 C 2.203459 1.321926 5.619689 11.234662 2.086502 12 C 2.430145 3.594923 3.343241 9.958522 3.466440 13 C 3.268884 4.341825 2.936428 9.933063 4.233632 14 C 4.598699 5.838925 2.467103 10.019525 5.690464 15 C 5.704043 6.832738 3.156651 10.327865 6.706611 16 C 4.708192 6.396354 1.304223 8.880045 5.965768 17 C 5.992463 7.999214 2.304994 7.760223 7.312943 18 C 5.202778 7.317333 1.376159 6.856216 6.506607 19 C 8.147434 10.283058 6.471357 1.163318 8.997905 20 C 5.569533 7.799448 2.454855 5.389541 6.791086 21 C 6.456198 8.713576 3.724386 4.831522 7.641219 22 C 7.168937 9.423130 4.867720 3.508993 8.243001 23 C 7.100815 9.303281 5.075130 2.592301 8.073206 24 C 6.302565 8.450155 4.238823 3.509435 7.269186 25 C 5.486536 7.659479 2.858244 4.832345 6.587872 26 C 3.959599 4.231501 4.394707 11.254125 4.543498 27 C 4.288997 4.257667 5.157694 11.403989 4.594832 28 C 5.353811 4.782496 6.512635 12.713138 5.406101 29 C 6.054522 5.257257 7.186387 13.811055 6.098987 30 C 5.826235 5.231680 6.663277 13.696168 6.059613 31 C 4.848671 4.738734 5.331454 12.483454 5.332389 32 H 2.100572 2.150609 6.330389 9.538899 1.081648 33 H 3.230984 2.150299 6.102715 12.178266 3.146632 34 H 3.239340 4.986403 1.873636 8.084735 4.352687 35 H 5.084330 6.086387 3.317775 10.925049 6.119323 36 H 6.856194 8.890934 3.348952 7.721963 8.166033 37 H 6.818316 9.037365 4.065925 5.637462 8.033481 38 H 7.989230 10.229525 5.828157 3.489831 9.034470 39 H 6.575489 8.599406 4.881104 3.491042 7.413994 40 H 5.105445 7.156297 2.511336 5.648467 6.174190 41 H 4.074532 4.326758 4.903111 10.588651 4.388460 42 H 6.991873 5.963106 8.262731 14.809039 6.906801 43 H 6.631283 5.922516 7.425797 14.614655 6.844034 44 H 3.262288 3.968149 4.053127 10.891601 4.125011 45 H 2.526155 4.200788 2.744765 9.134456 3.761683 46 H 5.590156 6.851040 2.959540 9.580977 6.574115 47 H 6.616989 7.836555 3.473150 10.541941 7.684206 48 H 6.029463 6.810225 4.157814 11.271606 6.880547 11 12 13 14 15 11 C 0.000000 12 C 2.515920 0.000000 13 C 3.323890 1.554237 0.000000 14 C 4.741923 2.545058 1.562885 0.000000 15 C 5.810788 3.913812 2.553484 1.532995 0.000000 16 C 5.413367 2.953086 2.505773 1.501871 2.481054 17 C 7.162067 4.732520 4.781476 3.914707 4.691976 18 C 6.617666 4.331328 4.226762 3.662041 4.345552 19 C 10.276558 8.882815 8.851072 8.889261 9.228556 20 C 7.318148 5.298776 5.225760 4.916219 5.464056 21 C 8.292526 6.322742 6.462288 6.129734 6.764078 22 C 9.163208 7.398720 7.523013 7.323987 7.872326 23 C 9.165339 7.597187 7.555384 7.514810 7.903352 24 C 8.293609 6.771901 6.533133 6.569733 6.831555 25 C 7.327821 5.581775 5.284451 5.209918 5.523928 26 C 3.187213 2.502788 1.520213 2.534749 3.001528 27 C 3.555853 3.558559 2.529321 3.631787 3.688258 28 C 4.184571 4.691404 3.804238 4.784258 4.697970 29 C 4.495108 5.048618 4.346951 5.135726 5.138536 30 C 4.203071 4.366664 3.844397 4.425733 4.666687 31 C 3.554318 3.092158 2.557098 3.118720 3.625419 32 H 3.131093 4.453659 5.157668 6.595064 7.551882 33 H 1.080665 2.847929 3.525251 4.801873 5.820949 34 H 4.360277 2.662462 1.921360 2.473364 3.050405 35 H 4.864627 2.745430 2.170177 1.093068 2.158276 36 H 8.080611 5.685887 5.840317 4.953293 5.697767 37 H 8.532561 6.467967 6.753746 6.299218 7.052748 38 H 9.994799 8.253441 8.482964 8.257994 8.858153 39 H 8.549833 7.241516 6.880656 7.045303 7.165101 40 H 6.794058 5.116363 4.578800 4.582266 4.736419 41 H 3.860268 3.802164 2.722792 3.875189 3.838278 42 H 5.319193 6.093748 5.431268 6.189514 6.109930 43 H 4.867431 5.049416 4.694513 5.099546 5.380117 44 H 2.728877 1.090528 2.193456 2.812000 4.226492 45 H 3.310095 1.091126 2.181746 2.752676 4.187709 46 H 5.986662 4.210568 2.772099 2.166399 1.092386 47 H 6.772994 4.711738 3.507613 2.172393 1.092959 48 H 5.769032 4.233665 2.815704 2.172006 1.093107 16 17 18 19 20 16 C 0.000000 17 C 2.432018 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726518 6.610254 5.692903 0.000000 20 C 3.590444 2.535639 1.466783 4.226224 0.000000 21 C 4.716946 3.032225 2.500759 3.716843 1.403168 22 C 5.971909 4.410212 3.771788 2.451261 2.424101 23 C 6.314542 5.205709 4.263929 1.428983 2.797241 24 C 5.532132 4.942840 3.760012 2.451290 2.424685 25 C 4.148509 3.760406 2.481899 3.717278 1.402952 26 C 3.850552 6.217463 5.715872 10.202876 6.705502 27 C 4.868915 7.214652 6.516520 10.420467 7.309293 28 C 6.129241 8.515851 7.875815 11.752672 8.693907 29 C 6.577108 8.977002 8.524249 12.810461 9.495457 30 C 5.864679 8.201595 7.933836 12.642348 9.045031 31 C 4.513859 6.829849 6.574511 11.406896 7.713142 32 H 6.755935 7.922152 7.025842 8.792048 7.098697 33 H 5.677237 7.564818 7.155649 11.189715 8.006905 34 H 2.414128 4.133200 3.109914 7.021422 3.707578 35 H 2.121025 4.272286 4.332190 9.781257 5.694141 36 H 3.491535 1.081049 2.215447 6.611596 2.942182 37 H 4.824476 2.746939 2.727939 4.584456 2.163158 38 H 6.862462 5.077774 4.648321 2.672959 3.409025 39 H 6.175175 5.882367 4.631257 2.673434 3.409731 40 H 3.766765 4.026783 2.681292 4.593475 2.152925 41 H 4.889420 7.110844 6.237093 9.648535 6.840814 42 H 7.644923 10.048526 9.604237 13.825672 10.568109 43 H 6.509880 8.765176 8.638856 13.542552 9.826029 44 H 3.360277 5.081061 4.953766 9.799803 6.063665 45 H 2.558340 3.871819 3.485470 8.044556 4.414988 46 H 2.756289 4.798080 4.169257 8.518673 5.050788 47 H 2.703063 4.532831 4.421255 9.433403 5.597174 48 H 3.435156 5.726932 5.397139 10.189877 6.503158 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402131 0.000000 25 C 2.418660 2.792978 2.410904 1.386614 0.000000 26 C 7.968287 9.000069 8.949846 7.850103 6.650139 27 C 8.627725 9.521495 9.269796 8.058654 6.990231 28 C 10.014024 10.905838 10.628780 9.396894 8.355524 29 C 10.780542 11.773485 11.623176 10.445118 9.320377 30 C 10.267437 11.363699 11.377362 10.291989 9.074184 31 C 8.911778 10.034654 10.111064 9.077006 7.824298 32 H 7.857699 8.288939 8.012298 7.262564 6.775661 33 H 9.011254 9.968414 10.027282 9.136192 8.088061 34 H 5.030824 5.921329 5.768608 4.661705 3.471585 35 H 6.797854 8.064031 8.383718 7.524550 6.151353 36 H 2.940033 4.261499 5.278802 5.290256 4.290392 37 H 1.085446 2.135553 3.391007 3.878632 3.406505 38 H 2.149563 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150553 40 H 3.400105 3.877634 3.395952 2.145016 1.084695 41 H 8.175327 8.952777 8.569347 7.307128 6.342413 42 H 11.859133 12.839630 12.659847 11.461995 10.360788 43 H 11.003014 12.152151 12.248656 11.208374 9.957013 44 H 7.009232 8.164428 8.485015 7.726653 6.498015 45 H 5.333763 6.431426 6.739740 6.042088 4.861306 46 H 6.415263 7.394230 7.256338 6.089872 4.862521 47 H 6.811438 7.960758 8.092730 7.110433 5.798611 48 H 7.818398 8.910818 8.889424 7.764969 6.488757 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827295 2.431578 1.387789 0.000000 30 C 2.445051 2.789215 2.385399 1.391876 0.000000 31 C 1.396668 2.382791 2.726834 2.397688 1.386489 32 H 5.510009 5.415649 6.192545 6.978523 7.052489 33 H 3.027623 3.504118 3.871779 3.856807 3.417821 34 H 3.192662 3.612269 4.998908 5.878785 5.632191 35 H 2.761655 4.047876 5.008925 5.062024 4.101707 36 H 7.271869 8.290310 9.587229 10.018917 9.199198 37 H 8.272454 9.073910 10.447246 11.099646 10.461588 38 H 9.975671 10.540514 11.925825 12.764726 12.310638 39 H 8.076111 8.098298 9.380679 10.521425 10.511105 40 H 5.840883 6.068484 7.411665 8.423127 8.265783 41 H 2.147172 1.082980 2.149473 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738540 3.976401 4.906585 4.958893 4.029705 45 H 3.453155 4.465320 5.684102 6.108453 5.413435 46 H 3.330104 3.685641 4.786442 5.491673 5.258169 47 H 4.009354 4.749068 5.679870 6.002823 5.434000 48 H 2.665141 3.207549 3.967101 4.283928 3.886528 31 32 33 34 35 31 C 0.000000 32 H 6.367495 0.000000 33 H 2.967414 4.162700 0.000000 34 H 4.428422 4.980510 4.932091 0.000000 35 H 2.821924 7.100074 4.716075 3.479364 0.000000 36 H 7.828986 8.726866 8.489384 5.173023 5.219211 37 H 9.082095 8.318369 9.186114 5.559737 6.815221 38 H 10.966832 9.037642 10.804913 6.943601 8.936731 39 H 9.374921 7.315673 9.416748 4.961822 8.060804 40 H 7.074163 6.429006 7.512163 2.703639 5.604239 41 H 3.371227 5.059649 4.087966 3.175957 4.531268 42 H 3.392061 7.736223 4.618918 6.934169 6.071247 43 H 2.137742 7.857237 3.943011 6.552921 4.572523 44 H 2.796412 5.163140 2.685915 3.641471 2.566115 45 H 4.096025 4.612450 3.793743 2.552439 3.055003 46 H 4.260366 7.308478 6.156641 2.616870 3.063772 47 H 4.433681 8.528804 6.746345 3.864083 2.517578 48 H 3.080079 7.765509 5.621153 3.718307 2.482420 36 37 38 39 40 36 H 0.000000 37 H 2.324911 0.000000 38 H 4.727051 2.462675 0.000000 39 H 6.304051 4.963809 4.307660 0.000000 40 H 4.757176 4.302146 4.962721 2.477872 0.000000 41 H 8.186054 8.732838 9.992815 7.244933 5.378772 42 H 11.087049 12.184173 13.835343 11.496098 9.443928 43 H 9.714290 11.113929 13.068363 11.479294 9.188735 44 H 5.967079 7.011865 8.965455 8.253162 6.074469 45 H 4.770670 5.427545 7.243537 6.627044 4.574522 46 H 5.814298 6.861354 8.425361 6.309383 3.968368 47 H 5.432823 7.012152 8.900861 7.515783 5.117357 48 H 6.732150 8.111857 9.907834 8.018698 5.635102 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523424 0.000000 44 H 4.464404 5.955460 4.508701 0.000000 45 H 4.539955 7.164068 6.067118 1.773242 0.000000 46 H 3.523960 6.455657 6.093234 4.759034 4.400003 47 H 4.917078 6.926145 6.014919 4.912510 4.844435 48 H 3.562916 5.188882 4.586881 4.420651 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327414 0.0737624 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8972498214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8428463454 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000118 0.000002 -0.000019 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 3.66D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2388 2222. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2429 95. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 A.U. after 5 cycles NFock= 5 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 -0.000000150 -0.000002886 -0.000002048 2 9 -0.000000674 -0.000001435 -0.000000901 3 9 0.000001814 0.000002770 0.000001531 4 8 0.000000491 0.000000831 0.000000595 5 7 -0.000001511 0.000000472 0.000001009 6 7 -0.000002795 0.000001502 0.000001270 7 7 -0.000002827 0.000002469 0.000002133 8 7 0.000000711 -0.000001163 -0.000000631 9 7 0.000000283 0.000001864 0.000001383 10 6 -0.000002790 0.000002227 0.000001774 11 6 -0.000001958 0.000001218 0.000000959 12 6 -0.000001618 -0.000000108 0.000000241 13 6 0.000000111 -0.000000206 -0.000000267 14 6 0.000000385 -0.000001665 -0.000001045 15 6 0.000002695 -0.000001283 -0.000001332 16 6 0.000000428 -0.000001212 -0.000001133 17 6 -0.000000111 -0.000002523 -0.000001375 18 6 -0.000000041 -0.000001402 -0.000001160 19 6 -0.000000192 0.000001284 0.000000599 20 6 0.000000048 -0.000000709 -0.000000610 21 6 -0.000000692 -0.000001336 -0.000000441 22 6 -0.000000908 -0.000000340 -0.000000042 23 6 0.000000243 0.000000640 0.000000239 24 6 0.000001007 0.000000950 0.000000649 25 6 0.000000698 0.000000633 0.000000202 26 6 0.000000590 0.000000156 0.000000240 27 6 0.000000868 0.000001426 0.000000705 28 6 0.000002159 0.000001440 0.000000424 29 6 0.000000886 0.000000936 0.000000647 30 6 0.000000274 -0.000000030 -0.000000369 31 6 0.000000467 -0.000000692 -0.000000345 32 1 -0.000003040 0.000003001 0.000002543 33 1 -0.000002386 0.000000597 0.000000975 34 1 0.000000316 0.000000530 -0.000000035 35 1 0.000000409 -0.000002067 -0.000001278 36 1 -0.000000870 -0.000003113 -0.000001989 37 1 -0.000001336 -0.000002023 -0.000001003 38 1 -0.000001261 -0.000000780 -0.000000293 39 1 0.000001313 0.000001933 0.000000924 40 1 0.000001307 0.000000657 0.000000205 41 1 0.000001555 0.000001816 0.000000882 42 1 0.000001416 0.000001237 0.000000444 43 1 0.000000278 -0.000000751 -0.000000565 44 1 -0.000001824 -0.000001059 -0.000000047 45 1 -0.000001552 -0.000000693 -0.000000124 46 1 0.000002581 -0.000000404 -0.000000847 47 1 0.000002658 -0.000001861 -0.000001673 48 1 0.000002546 -0.000000845 -0.000001020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003113 RMS 0.000001364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000580 RMS 0.000000128 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= -1.36D-10 DEPred=-1.54D-10 R= 8.85D-01 Trust test= 8.85D-01 RLast= 3.42D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00237 0.00314 0.00370 0.00448 0.00809 Eigenvalues --- 0.00913 0.01106 0.01355 0.01540 0.01648 Eigenvalues --- 0.01805 0.01886 0.02049 0.02064 0.02125 Eigenvalues --- 0.02133 0.02144 0.02167 0.02170 0.02181 Eigenvalues --- 0.02194 0.02202 0.02204 0.02217 0.02224 Eigenvalues --- 0.02230 0.02240 0.02244 0.02280 0.02342 Eigenvalues --- 0.02475 0.02486 0.02531 0.03194 0.04575 Eigenvalues --- 0.04792 0.04878 0.05158 0.05459 0.05580 Eigenvalues --- 0.05636 0.05931 0.06051 0.06607 0.06788 Eigenvalues --- 0.07309 0.08474 0.08488 0.09434 0.12448 Eigenvalues --- 0.15133 0.15605 0.15804 0.15900 0.15995 Eigenvalues --- 0.15999 0.16001 0.16001 0.16005 0.16009 Eigenvalues --- 0.16023 0.16055 0.16178 0.16706 0.18135 Eigenvalues --- 0.19246 0.19550 0.20739 0.21979 0.22051 Eigenvalues --- 0.22491 0.22947 0.23309 0.23507 0.23851 Eigenvalues --- 0.24105 0.24645 0.24888 0.24964 0.24990 Eigenvalues --- 0.25059 0.25158 0.25527 0.25828 0.26584 Eigenvalues --- 0.27159 0.28461 0.29427 0.30243 0.30399 Eigenvalues --- 0.31515 0.33247 0.34409 0.34456 0.34525 Eigenvalues --- 0.34637 0.34721 0.34852 0.34969 0.35290 Eigenvalues --- 0.35359 0.35386 0.35420 0.35439 0.35443 Eigenvalues --- 0.35661 0.35890 0.35915 0.36475 0.36793 Eigenvalues --- 0.39956 0.41027 0.41696 0.42251 0.42301 Eigenvalues --- 0.42886 0.43933 0.45342 0.45675 0.46289 Eigenvalues --- 0.46485 0.46771 0.47040 0.47209 0.47363 Eigenvalues --- 0.47740 0.47872 0.49058 0.49870 0.52336 Eigenvalues --- 0.52561 0.53961 0.54351 0.56068 0.59366 Eigenvalues --- 0.63885 0.67217 1.26091 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.13267427D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61240 0.38760 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27946 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24090 0.00000 -0.00000 0.00000 -0.00000 3.24089 R3 2.56201 0.00000 -0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 -0.00000 0.00000 0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 -0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 -0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 -0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 0.00000 2.04216 R18 2.93708 0.00000 -0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95342 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 -0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 -0.00000 0.00000 0.00000 2.89694 R24 2.83813 -0.00000 -0.00000 0.00000 -0.00000 2.83813 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 -0.00000 0.00000 2.59183 R30 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 -0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 -0.00000 0.00000 0.00000 2.65160 R34 2.65120 -0.00000 -0.00000 0.00000 0.00000 2.65120 R35 2.61887 -0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 -0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 -0.00000 0.00000 0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 -0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 0.00000 -0.00000 0.00000 0.00000 2.62201 R46 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 -0.00000 0.00000 0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 0.00000 -0.00000 0.00000 0.00000 2.04970 R50 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 -0.00000 0.00000 0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00001 -0.00000 1.85079 A3 1.91559 0.00000 -0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 -0.00000 0.00000 0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 -0.00000 -0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 0.00000 -0.00000 0.00000 0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 -0.00000 -0.00000 0.00000 0.00000 2.15096 A12 1.92758 0.00000 0.00000 -0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 0.00000 -0.00000 0.00000 0.00000 2.21176 A15 1.94256 -0.00000 0.00000 -0.00000 0.00000 1.94256 A16 1.90297 0.00000 -0.00000 0.00000 0.00000 1.90298 A17 1.86612 -0.00000 0.00000 -0.00000 0.00000 1.86612 A18 1.93464 0.00000 -0.00000 0.00000 0.00000 1.93464 A19 1.91791 -0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 0.00000 -0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 -0.00000 0.00000 0.00000 1.91056 A25 1.90213 0.00000 -0.00000 0.00000 0.00000 1.90213 A26 1.93020 0.00000 0.00000 -0.00000 0.00000 1.93020 A27 1.93964 0.00000 -0.00000 0.00000 0.00000 1.93964 A28 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 0.00000 1.89002 A30 1.91410 0.00000 -0.00000 0.00000 0.00000 1.91410 A31 1.90942 -0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 -0.00000 -0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 0.00000 -0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 -0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 -0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 -0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 0.00000 0.00000 -0.00000 0.00000 1.92651 A43 2.10826 -0.00000 -0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 -0.00000 0.00000 -0.00000 1.99045 A46 2.08371 0.00000 -0.00000 0.00000 -0.00000 2.08371 A47 2.20896 -0.00000 0.00000 -0.00000 0.00000 2.20896 A48 2.11566 -0.00000 0.00000 -0.00000 0.00000 2.11566 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 -0.00000 -0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 0.00000 2.09785 A53 2.07818 -0.00000 -0.00000 0.00000 -0.00000 2.07818 A54 2.08866 -0.00000 0.00000 -0.00000 0.00000 2.08866 A55 2.10162 0.00000 -0.00000 0.00000 -0.00000 2.10162 A56 2.09286 0.00000 -0.00000 0.00000 0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 0.00000 -0.00000 0.00000 -0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 0.00000 2.08834 A61 2.09288 0.00000 -0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 -0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 -0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 -0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 -0.00000 -0.00000 0.00000 0.00000 2.10005 A67 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A68 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 A69 2.09384 0.00000 -0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 -0.00000 0.00000 0.00000 2.07060 A73 2.07695 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-0.00000 -0.00000 -0.00090 D116 3.14008 0.00000 -0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 -0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 -0.00000 0.00000 0.00000 0.00051 D123 -0.00974 0.00000 -0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 -0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.850907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995624 7.983374 6.705345 2 9 0 -2.015817 10.796390 2.824373 3 9 0 2.461918 9.478500 0.052746 4 8 0 1.049064 8.394231 4.505521 5 7 0 1.083585 11.158343 5.096596 6 7 0 2.107089 10.873404 5.928104 7 7 0 2.704419 12.485610 4.456990 8 7 0 -0.529292 7.361551 6.476201 9 7 0 3.815240 4.266428 11.913523 10 6 0 3.051375 11.696191 5.506298 11 6 0 1.457775 12.111903 4.225241 12 6 0 -0.144636 10.403713 5.144059 13 6 0 -0.084432 9.167517 4.203927 14 6 0 -1.387739 8.321469 4.371865 15 6 0 -1.376298 7.099208 3.446652 16 6 0 -1.519537 7.873710 5.799366 17 6 0 -2.201489 7.296336 8.061288 18 6 0 -0.888088 7.035859 7.764225 19 6 0 3.016496 4.738417 11.211708 20 6 0 0.111991 6.451372 8.664041 21 6 0 -0.089774 6.418184 10.052231 22 6 0 0.857428 5.854172 10.892032 23 6 0 2.034937 5.317653 10.349723 24 6 0 2.252407 5.352671 8.965003 25 6 0 1.295650 5.915979 8.134341 26 6 0 0.061842 9.644873 2.768035 27 6 0 1.202558 9.324516 2.032183 28 6 0 1.349018 9.801979 0.737673 29 6 0 0.392154 10.601099 0.127936 30 6 0 -0.751291 10.927090 0.851526 31 6 0 -0.895470 10.448478 2.144775 32 1 0 4.023680 11.731599 5.978877 33 1 0 0.798720 12.498517 3.461034 34 1 0 0.851652 7.943414 5.351504 35 1 0 -2.242819 8.955949 4.124743 36 1 0 -2.739604 7.103839 8.978918 37 1 0 -0.985777 6.852615 10.484251 38 1 0 0.697621 5.833814 11.965118 39 1 0 3.164662 4.936641 8.549752 40 1 0 1.455239 5.938319 7.061683 41 1 0 1.971927 8.707471 2.479589 42 1 0 0.541103 10.957482 -0.885613 43 1 0 -1.532114 11.548539 0.425911 44 1 0 -0.974360 11.057406 4.872957 45 1 0 -0.277735 10.078345 6.177005 46 1 0 -0.497669 6.482887 3.650283 47 1 0 -2.273076 6.493709 3.600660 48 1 0 -1.346265 7.412248 2.399758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892344 0.000000 3 F 8.733684 5.428523 0.000000 4 O 4.622502 4.241477 4.795728 0.000000 5 N 5.413727 3.860090 5.492003 2.826814 0.000000 6 N 5.915577 5.161146 6.049091 3.047861 1.349132 7 N 7.603665 5.272526 5.338435 4.413835 2.190396 8 N 2.553814 5.229123 7.395240 2.727858 4.349749 9 N 9.344981 12.619599 13.025943 8.920144 10.071292 10 C 7.196452 5.803344 5.916658 3.989204 2.080705 11 C 6.559605 3.969741 5.035159 3.750558 1.344824 12 C 4.052627 3.006070 5.794101 2.422947 1.442306 13 C 4.016756 2.878653 4.879847 1.404900 2.474775 14 C 2.853898 2.985707 5.900285 2.441550 3.831518 15 C 3.744736 3.803337 5.649029 2.946298 5.024930 16 C 1.735413 4.199874 7.172933 2.922787 4.249582 17 C 1.715008 6.301598 9.520816 4.941148 5.873348 18 C 2.541795 6.309953 8.755337 4.027018 5.291371 19 C 8.184292 11.505242 12.136654 7.887249 9.074480 20 C 3.980049 7.583434 9.425500 4.684665 5.985502 21 C 4.700577 8.667195 10.764124 5.997308 6.957313 22 C 6.075184 9.887779 11.541242 6.875765 7.859546 23 C 6.759741 10.151653 11.114076 6.677722 7.912906 24 C 6.290348 9.249819 9.823171 5.530470 7.073652 25 C 4.973046 7.935993 8.908642 4.401235 6.062611 26 C 5.254625 2.376096 3.627787 2.357450 2.959179 27 C 6.423538 3.626557 2.351142 2.646960 3.573192 28 C 7.602391 4.082313 1.346221 4.033412 4.572787 29 C 7.848046 3.620391 2.355802 4.946215 5.047393 30 C 6.926016 2.346963 3.614024 4.796701 4.630428 31 C 5.593406 1.355756 4.073021 3.684327 3.624060 32 H 7.990468 6.877575 6.529516 4.707138 3.122692 33 H 6.731205 3.350252 4.848005 4.242498 2.133607 34 H 4.078727 4.769511 5.746850 0.978721 3.233348 35 H 2.858693 2.264887 6.244099 3.361103 4.106093 36 H 2.451175 7.213683 10.600537 6.002532 6.791774 37 H 4.426988 8.676870 11.295936 6.500951 7.200582 38 H 6.776863 10.749099 12.581776 7.894608 8.699206 39 H 7.115725 9.692987 9.660302 5.725948 7.413822 40 H 4.911151 7.321467 7.916532 3.567974 5.590022 41 H 6.561852 4.514926 2.593095 2.248155 3.693867 42 H 8.886866 4.508634 2.599507 5.991044 6.010112 43 H 7.367738 2.559750 4.514045 5.766746 5.367442 44 H 4.110088 2.312890 6.126613 3.364781 2.072520 45 H 3.472026 3.844042 6.735878 2.718546 2.046184 46 H 4.221924 4.646849 5.538512 2.603276 5.143157 47 H 3.518558 4.379711 6.626978 3.932858 5.938334 48 H 4.645928 3.475775 4.927486 3.337084 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425384 6.386711 0.000000 9 N 9.077177 11.152970 7.617034 0.000000 10 C 1.321581 1.358163 5.705348 9.840599 0.000000 11 C 2.203459 1.321926 5.619706 11.234713 2.086501 12 C 2.430144 3.594923 3.343249 9.958540 3.466439 13 C 3.268884 4.341828 2.936434 9.933075 4.233633 14 C 4.598703 5.838927 2.467104 10.019528 5.690467 15 C 5.704047 6.832742 3.156646 10.327856 6.706615 16 C 4.708200 6.396358 1.304223 8.880047 5.965776 17 C 5.992473 7.999217 2.304994 7.760225 7.312953 18 C 5.202804 7.317355 1.376160 6.856217 6.506634 19 C 8.147488 10.283122 6.471358 1.163318 8.997974 20 C 5.569572 7.799486 2.454855 5.389542 6.791130 21 C 6.456285 8.713661 3.724394 4.831521 7.641314 22 C 7.169025 9.423222 4.867726 3.508992 8.243102 23 C 7.100865 9.303339 5.075132 2.592300 8.073268 24 C 6.302568 8.450166 4.238819 3.509436 7.269198 25 C 5.486527 7.659477 2.858237 4.832346 6.587870 26 C 3.959591 4.231497 4.394712 11.254137 4.543489 27 C 4.288990 4.257674 5.157697 11.404001 4.594828 28 C 5.353802 4.782500 6.512637 12.713150 5.406093 29 C 6.054511 5.257248 7.186389 13.811068 6.098972 30 C 5.826223 5.231663 6.663282 13.696182 6.059595 31 C 4.848660 4.738718 5.331459 12.483467 5.332374 32 H 2.100572 2.150610 6.330419 9.538985 1.081648 33 H 3.230984 2.150299 6.102726 12.178310 3.146631 34 H 3.239356 4.986426 1.873636 8.084749 4.352709 35 H 5.084333 6.086383 3.317776 10.925053 6.119323 36 H 6.856202 8.890932 3.348953 7.721968 8.166041 37 H 6.818433 9.037480 4.065939 5.637459 8.033607 38 H 7.989343 10.229644 5.828165 3.489830 9.034599 39 H 6.575458 8.599387 4.881096 3.491044 7.413971 40 H 5.105386 7.156248 2.511322 5.648467 6.174136 41 H 4.074530 4.326776 4.903112 10.588663 4.388465 42 H 6.991861 5.963096 8.262733 14.809052 6.906785 43 H 6.631270 5.922492 7.425802 14.614669 6.844013 44 H 3.262287 3.968149 4.053125 10.891611 4.125010 45 H 2.526154 4.200787 2.744772 9.134466 3.761681 46 H 5.590158 6.851045 2.959537 9.580970 6.574119 47 H 6.616991 7.836558 3.473135 10.541919 7.684208 48 H 6.029467 6.810231 4.157812 11.271603 6.880552 11 12 13 14 15 11 C 0.000000 12 C 2.515921 0.000000 13 C 3.323893 1.554238 0.000000 14 C 4.741923 2.545059 1.562885 0.000000 15 C 5.810790 3.913814 2.553485 1.532995 0.000000 16 C 5.413366 2.953083 2.505771 1.501871 2.481056 17 C 7.162063 4.732511 4.781473 3.914706 4.691979 18 C 6.617680 4.331331 4.226766 3.662041 4.345550 19 C 10.276606 8.882832 8.851083 8.889263 9.228547 20 C 7.318175 5.298786 5.225767 4.916220 5.464050 21 C 8.292596 6.322785 6.462315 6.129744 6.764068 22 C 9.163281 7.398760 7.523039 7.323995 7.872315 23 C 9.165382 7.597202 7.555395 7.514812 7.903345 24 C 8.293612 6.771887 6.533124 6.569729 6.831551 25 C 7.327811 5.581753 5.284438 5.209912 5.523927 26 C 3.187210 2.502791 1.520214 2.534749 3.001530 27 C 3.555863 3.558563 2.529321 3.631784 3.688254 28 C 4.184579 4.691409 3.804239 4.784255 4.697966 29 C 4.495106 5.048623 4.346952 5.135724 5.138534 30 C 4.203060 4.366669 3.844398 4.425734 4.666690 31 C 3.554304 3.092161 2.557098 3.118722 3.625423 32 H 3.131093 4.453657 5.157669 6.595068 7.551886 33 H 1.080665 2.847929 3.525253 4.801869 5.820949 34 H 4.360292 2.662460 1.921357 2.473355 3.050395 35 H 4.864621 2.745433 2.170177 1.093068 2.158276 36 H 8.080602 5.685875 5.840312 4.953291 5.697771 37 H 8.532658 6.468034 6.753789 6.299235 7.052738 38 H 9.994895 8.253498 8.482999 8.258005 8.858140 39 H 8.549809 7.241483 6.880634 7.045293 7.165100 40 H 6.794008 5.116309 4.578763 4.582253 4.736424 41 H 3.860286 3.802168 2.722792 3.875185 3.838272 42 H 5.319192 6.093754 5.431269 6.189513 6.109928 43 H 4.867414 5.049420 4.694513 5.099547 5.380121 44 H 2.728878 1.090528 2.193457 2.811997 4.226492 45 H 3.310095 1.091126 2.181745 2.752681 4.187712 46 H 5.986664 4.210567 2.772097 2.166400 1.092386 47 H 6.772994 4.711738 3.507613 2.172393 1.092959 48 H 5.769036 4.233670 2.815709 2.172006 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432018 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726519 6.610255 5.692904 0.000000 20 C 3.590444 2.535640 1.466783 4.226224 0.000000 21 C 4.716952 3.032218 2.500760 3.716843 1.403169 22 C 5.971913 4.410207 3.771789 2.451261 2.424102 23 C 6.314543 5.205711 4.263931 1.428983 2.797242 24 C 5.532129 4.942846 3.760013 2.451290 2.424686 25 C 4.148505 3.760413 2.481900 3.717278 1.402952 26 C 3.850552 6.217461 5.715875 10.202887 6.705509 27 C 4.868913 7.214649 6.516522 10.420478 7.309298 28 C 6.129238 8.515849 7.875817 11.752683 8.693912 29 C 6.577106 8.976999 8.524251 12.810472 9.495462 30 C 5.864679 8.201593 7.933839 12.642360 9.045037 31 C 4.513860 6.829847 6.574514 11.406908 7.713149 32 H 6.755945 7.922167 7.025874 8.792129 7.098747 33 H 5.677231 7.564806 7.155655 11.189756 8.006924 34 H 2.414120 4.133196 3.109915 7.021435 3.707585 35 H 2.121024 4.272284 4.332190 9.781260 5.694143 36 H 3.491535 1.081049 2.215449 6.611601 2.942186 37 H 4.824487 2.746924 2.727941 4.584454 2.163159 38 H 6.862468 5.077766 4.648321 2.672958 3.409025 39 H 6.175169 5.882375 4.631258 2.673435 3.409732 40 H 3.766758 4.026795 2.681294 4.593474 2.152925 41 H 4.889417 7.110842 6.237095 9.648545 6.840818 42 H 7.644921 10.048524 9.604238 13.825683 10.568114 43 H 6.509881 8.765174 8.638860 13.542564 9.826036 44 H 3.360264 5.081038 4.953757 9.799812 6.063664 45 H 2.558340 3.871812 3.485473 8.044565 4.414994 46 H 2.756294 4.798089 4.169259 8.518666 5.050786 47 H 2.703060 4.532829 4.421244 9.433381 5.597157 48 H 3.435157 5.726933 5.397138 10.189873 6.503155 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968313 9.000095 8.949856 7.850095 6.650126 27 C 8.627750 9.521520 9.269805 8.058644 6.990217 28 C 10.014049 10.905863 10.628790 9.396883 8.355510 29 C 10.780568 11.773511 11.623186 10.445108 9.320363 30 C 10.267464 11.363725 11.377372 10.291980 9.074172 31 C 8.911805 10.034680 10.111074 9.076998 7.824286 32 H 7.857805 8.289053 8.012372 7.262581 6.775663 33 H 9.011312 9.968476 10.027317 9.136192 8.088050 34 H 5.030849 5.921353 5.768620 4.661699 3.471571 35 H 6.797865 8.064041 8.383721 7.524546 6.151346 36 H 2.940021 4.261492 5.278808 5.290270 4.290408 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400105 3.877633 3.395951 2.145015 1.084695 41 H 8.175351 8.952801 8.569356 7.307117 6.342397 42 H 11.859159 12.839655 12.659857 11.461985 10.360775 43 H 11.003042 12.152178 12.248667 11.208366 9.957002 44 H 7.009262 8.164457 8.485022 7.726633 6.497987 45 H 5.333806 6.431463 6.739749 6.042065 4.861276 46 H 6.415255 7.394221 7.256332 6.089873 4.862525 47 H 6.811408 7.960727 8.092709 7.110425 5.798607 48 H 7.818393 8.910813 8.889420 7.764969 6.488758 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827295 2.431578 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.509999 5.415642 6.192533 6.978504 7.052469 33 H 3.027626 3.504138 3.871800 3.856816 3.417814 34 H 3.192660 3.612267 4.998907 5.878783 5.632189 35 H 2.761655 4.047873 5.008922 5.062022 4.101707 36 H 7.271865 8.290306 9.587226 10.018913 9.199192 37 H 8.272496 9.073950 10.447286 11.099688 10.461631 38 H 9.975707 10.540549 11.925862 12.764764 12.310676 39 H 8.076088 8.098272 9.380653 10.521400 10.511083 40 H 5.840848 6.068447 7.411629 8.423093 8.265752 41 H 2.147172 1.082980 2.149473 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976415 4.906603 4.958911 4.029721 45 H 3.453156 4.465319 5.684103 6.108457 5.413442 46 H 3.330101 3.685631 4.786431 5.491664 5.258166 47 H 4.009357 4.749066 5.679869 6.002825 5.434007 48 H 2.665147 3.207551 3.967101 4.283929 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367478 0.000000 33 H 2.967402 4.162699 0.000000 34 H 4.428419 4.980533 4.932103 0.000000 35 H 2.821926 7.100075 4.716064 3.479357 0.000000 36 H 7.828981 8.726879 8.489366 5.173020 5.219207 37 H 9.082139 8.318506 9.186197 5.559773 6.815241 38 H 10.966869 9.037789 10.804996 6.943632 8.936745 39 H 9.374900 7.315652 9.416725 4.961803 8.060794 40 H 7.074132 6.428954 7.512116 2.703596 5.604225 41 H 3.371227 5.059650 4.087992 3.175957 4.531265 42 H 3.392060 7.736202 4.618927 6.934167 6.071245 43 H 2.137743 7.857213 3.942996 6.552918 4.572525 44 H 2.796425 5.163138 2.685915 3.641465 2.566113 45 H 4.096031 4.612448 3.793743 2.552429 3.055014 46 H 4.260366 7.308483 6.156642 2.616860 3.063772 47 H 4.433689 8.528807 6.746343 3.864069 2.517580 48 H 3.080085 7.765513 5.621156 3.718303 2.482417 36 37 38 39 40 36 H 0.000000 37 H 2.324876 0.000000 38 H 4.727036 2.462672 0.000000 39 H 6.304070 4.963808 4.307661 0.000000 40 H 4.757198 4.302147 4.962720 2.477870 0.000000 41 H 8.186052 8.732876 9.992849 7.244906 5.378732 42 H 11.087045 12.184214 13.835380 11.496073 9.443894 43 H 9.714284 11.113973 13.068401 11.479273 9.188706 44 H 5.967050 7.011919 8.965499 8.253126 6.074415 45 H 4.770661 5.427617 7.243592 6.627002 4.574458 46 H 5.814310 6.861345 8.425348 6.309385 3.968381 47 H 5.432823 7.012117 8.900824 7.515782 5.117369 48 H 6.732150 8.111853 9.907827 8.018698 5.635107 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523424 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539952 7.164073 6.067126 1.773241 0.000000 46 H 3.523947 6.455648 6.093233 4.759032 4.400001 47 H 4.917072 6.926147 6.014929 4.912508 4.844436 48 H 3.562917 5.188882 4.586885 4.420656 4.745252 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773375 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661729 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8965865856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8421831384 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000065 -0.000002 0.000011 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2255 855. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2255 855. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000116 -0.000002995 -0.000002052 2 9 -0.000000309 -0.000001620 -0.000000916 3 9 0.000002106 0.000002716 0.000001326 4 8 0.000000893 0.000000755 0.000000248 5 7 -0.000001760 0.000000796 0.000000480 6 7 -0.000002409 0.000001626 0.000001186 7 7 -0.000002632 0.000001980 0.000001995 8 7 0.000000649 -0.000000938 -0.000000451 9 7 0.000000138 0.000001934 0.000001216 10 6 -0.000002392 0.000002415 0.000002302 11 6 -0.000002649 0.000001121 0.000001380 12 6 -0.000001895 -0.000000428 -0.000000058 13 6 0.000000058 0.000000364 -0.000000587 14 6 0.000000456 -0.000001588 -0.000001040 15 6 0.000002597 -0.000000938 -0.000001089 16 6 -0.000000030 -0.000001438 -0.000001241 17 6 -0.000000327 -0.000002459 -0.000001715 18 6 0.000000066 -0.000001527 -0.000000920 19 6 0.000000041 0.000001218 0.000000841 20 6 0.000000129 -0.000000740 -0.000000461 21 6 -0.000000711 -0.000001137 -0.000000677 22 6 -0.000000527 -0.000000494 -0.000000170 23 6 -0.000000071 0.000000754 0.000000313 24 6 0.000000894 0.000000951 0.000000676 25 6 0.000000606 0.000000459 0.000000187 26 6 0.000000275 0.000000081 0.000000207 27 6 0.000001155 0.000001383 0.000000595 28 6 0.000001590 0.000001545 0.000000930 29 6 0.000001115 0.000000924 0.000000386 30 6 0.000000498 -0.000000139 -0.000000287 31 6 -0.000000025 -0.000000535 -0.000000016 32 1 -0.000002962 0.000003061 0.000002503 33 1 -0.000002311 0.000000630 0.000000939 34 1 0.000000723 0.000000043 0.000000543 35 1 0.000000258 -0.000001919 -0.000001334 36 1 -0.000000693 -0.000003151 -0.000002010 37 1 -0.000001293 -0.000001966 -0.000000990 38 1 -0.000001229 -0.000000755 -0.000000271 39 1 0.000001319 0.000001881 0.000000949 40 1 0.000001292 0.000000670 0.000000163 41 1 0.000001509 0.000001838 0.000000871 42 1 0.000001364 0.000001234 0.000000516 43 1 0.000000210 -0.000000743 -0.000000557 44 1 -0.000001908 -0.000000938 -0.000000270 45 1 -0.000001568 -0.000000692 -0.000000039 46 1 0.000002644 -0.000000456 -0.000000793 47 1 0.000002643 -0.000001921 -0.000001739 48 1 0.000002590 -0.000000860 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003151 RMS 0.000001359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000635 RMS 0.000000114 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 17 19 DE= -8.64D-11 DEPred=-5.85D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.40D-04 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 --- 0.00228 0.00314 0.00363 0.00498 0.00774 Eigenvalues --- 0.00907 0.01044 0.01375 0.01511 0.01652 Eigenvalues --- 0.01805 0.01888 0.02053 0.02064 0.02125 Eigenvalues --- 0.02132 0.02150 0.02169 0.02173 0.02183 Eigenvalues --- 0.02194 0.02203 0.02205 0.02217 0.02226 Eigenvalues --- 0.02230 0.02240 0.02244 0.02278 0.02342 Eigenvalues --- 0.02475 0.02481 0.02527 0.03182 0.04611 Eigenvalues --- 0.04778 0.04908 0.05177 0.05469 0.05569 Eigenvalues --- 0.05635 0.05926 0.06078 0.06720 0.06852 Eigenvalues --- 0.07186 0.08427 0.08479 0.09442 0.12464 Eigenvalues --- 0.14973 0.15509 0.15777 0.15904 0.15994 Eigenvalues --- 0.15999 0.16001 0.16002 0.16008 0.16009 Eigenvalues --- 0.16033 0.16046 0.16152 0.16734 0.18246 Eigenvalues --- 0.19132 0.20191 0.20724 0.22033 0.22101 Eigenvalues --- 0.22542 0.22929 0.23315 0.23575 0.23873 Eigenvalues --- 0.24213 0.24771 0.24903 0.24968 0.24999 Eigenvalues --- 0.25166 0.25200 0.25499 0.25818 0.26462 Eigenvalues --- 0.27102 0.28405 0.29489 0.30160 0.30474 Eigenvalues --- 0.32230 0.33240 0.34428 0.34460 0.34567 Eigenvalues --- 0.34642 0.34743 0.34896 0.34984 0.35292 Eigenvalues --- 0.35359 0.35388 0.35427 0.35442 0.35462 Eigenvalues --- 0.35654 0.35892 0.35932 0.36458 0.36777 Eigenvalues --- 0.40946 0.41082 0.41696 0.41904 0.42317 Eigenvalues --- 0.43084 0.43730 0.45364 0.46194 0.46493 Eigenvalues --- 0.46785 0.46901 0.47060 0.47289 0.47405 Eigenvalues --- 0.47862 0.47993 0.49660 0.50089 0.52355 Eigenvalues --- 0.52455 0.54185 0.54357 0.56244 0.59437 Eigenvalues --- 0.63693 0.67576 1.26164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.09411421D-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= 2.27509217D-03 Quartic linear search produced a step of -0.05648. Iteration 1 RMS(Cart)= 0.00001067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 -0.00000 0.00000 -0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84951 R7 2.54949 0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 -0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 -0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 0.00000 -0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 -0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 -0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 -0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 -0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95342 R22 2.87279 -0.00000 -0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 -0.00000 -0.00000 -0.00000 2.89694 R24 2.83813 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 -0.00000 0.00000 0.00000 2.59183 R30 2.04289 -0.00000 -0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 -0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 -0.00000 -0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 -0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 -0.00000 -0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 -0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 -0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 -0.00000 -0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 -0.00000 0.00000 0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 -0.00000 0.00000 0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 -0.00000 -0.00000 -0.00000 1.56438 A2 1.85079 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 -0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 -0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 -0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 0.00000 -0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 -0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 0.00000 -0.00000 0.00000 0.00000 2.21176 A15 1.94256 0.00000 -0.00000 -0.00000 -0.00000 1.94256 A16 1.90298 0.00000 -0.00000 0.00000 0.00000 1.90298 A17 1.86612 -0.00000 -0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 -0.00000 0.00000 0.00000 1.93464 A19 1.91790 -0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 -0.00000 -0.00000 0.00000 0.00000 1.87336 A24 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 -0.00000 -0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 -0.00000 -0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 0.00000 -0.00000 0.00000 0.00000 1.93964 A28 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 0.00000 -0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 -0.00000 0.00000 0.00000 1.91410 A31 1.90942 -0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 0.00000 -0.00000 0.00000 0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 -0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 -0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 -0.00000 0.00000 -0.00000 1.89246 A39 1.98198 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0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 -0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 -0.00000 -0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 0.00000 -0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 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=-1.127753D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983386 6.705345 2 9 0 -2.015818 10.796386 2.824374 3 9 0 2.461918 9.478503 0.052746 4 8 0 1.049065 8.394230 4.505521 5 7 0 1.083581 11.158341 5.096599 6 7 0 2.107078 10.873408 5.928118 7 7 0 2.704418 12.485610 4.457005 8 7 0 -0.529292 7.361546 6.476196 9 7 0 3.815241 4.266427 11.913519 10 6 0 3.051366 11.696196 5.506319 11 6 0 1.457776 12.111900 4.225246 12 6 0 -0.144640 10.403711 5.144058 13 6 0 -0.084432 9.167514 4.203925 14 6 0 -1.387739 8.321465 4.371861 15 6 0 -1.376295 7.099203 3.446648 16 6 0 -1.519537 7.873708 5.799362 17 6 0 -2.201485 7.296349 8.061288 18 6 0 -0.888086 7.035862 7.764222 19 6 0 3.016497 4.738415 11.211704 20 6 0 0.111993 6.451373 8.664038 21 6 0 -0.089765 6.418198 10.052229 22 6 0 0.857437 5.854186 10.892031 23 6 0 2.034938 5.317652 10.349719 24 6 0 2.252401 5.352656 8.964997 25 6 0 1.295645 5.915966 8.134336 26 6 0 0.061842 9.644871 2.768035 27 6 0 1.202558 9.324516 2.032182 28 6 0 1.349018 9.801980 0.737673 29 6 0 0.392153 10.601099 0.127937 30 6 0 -0.751293 10.927089 0.851526 31 6 0 -0.895471 10.448476 2.144775 32 1 0 4.023667 11.731607 5.978906 33 1 0 0.798727 12.498509 3.461032 34 1 0 0.851654 7.943410 5.351502 35 1 0 -2.242820 8.955944 4.124737 36 1 0 -2.739598 7.103860 8.978921 37 1 0 -0.985762 6.852641 10.484251 38 1 0 0.697636 5.833839 11.965118 39 1 0 3.164650 4.936614 8.549745 40 1 0 1.455227 5.938296 7.061677 41 1 0 1.971927 8.707471 2.479588 42 1 0 0.541102 10.957483 -0.885611 43 1 0 -1.532115 11.548538 0.425911 44 1 0 -0.974364 11.057403 4.872954 45 1 0 -0.277742 10.078343 6.177003 46 1 0 -0.497666 6.482882 3.650283 47 1 0 -2.273073 6.493705 3.600653 48 1 0 -1.346258 7.412244 2.399755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892333 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622499 4.241476 4.795728 0.000000 5 N 5.413713 3.860090 5.492005 2.826813 0.000000 6 N 5.915558 5.161146 6.049104 3.047868 1.349132 7 N 7.603650 5.272531 5.338444 4.413835 2.190396 8 N 2.553814 5.229119 7.395238 2.727857 4.349746 9 N 9.344982 12.619595 13.025941 8.920141 10.071287 10 C 7.196434 5.803347 5.916676 3.989209 2.080706 11 C 6.559592 3.969745 5.035160 3.750556 1.344824 12 C 4.052614 3.006066 5.794101 2.422948 1.442306 13 C 4.016749 2.878652 4.879846 1.404900 2.474775 14 C 2.853897 2.985705 5.900284 2.441551 3.831518 15 C 3.744743 3.803337 5.649028 2.946298 5.024930 16 C 1.735412 4.199869 7.172932 2.922787 4.249578 17 C 1.715008 6.301587 9.520812 4.941143 5.873331 18 C 2.541795 6.309946 8.755334 4.027015 5.291362 19 C 8.184293 11.505238 12.136652 7.887247 9.074476 20 C 3.980050 7.583429 9.425497 4.684662 5.985494 21 C 4.700578 8.667185 10.764117 5.997300 6.957296 22 C 6.075185 9.887771 11.541235 6.875758 7.859531 23 C 6.759742 10.151649 11.114074 6.677719 7.912901 24 C 6.290349 9.249819 9.823173 5.530472 7.073657 25 C 4.973046 7.935993 8.908645 4.401238 6.062616 26 C 5.254619 2.376096 3.627787 2.357450 2.959181 27 C 6.423534 3.626557 2.351141 2.646960 3.573194 28 C 7.602386 4.082314 1.346221 4.033411 4.572789 29 C 7.848040 3.620392 2.355802 4.946215 5.047394 30 C 6.926008 2.346963 3.614025 4.796701 4.630430 31 C 5.593397 1.355756 4.073021 3.684327 3.624061 32 H 7.990449 6.877579 6.529541 4.707145 3.122692 33 H 6.731194 3.350257 4.847995 4.242492 2.133606 34 H 4.078726 4.769512 5.746849 0.978721 3.233349 35 H 2.858691 2.264884 6.244096 3.361105 4.106095 36 H 2.451175 7.213671 10.600532 6.002527 6.791755 37 H 4.426990 8.676857 11.295925 6.500940 7.200557 38 H 6.776865 10.749088 12.581767 7.894599 8.699185 39 H 7.115726 9.692990 9.660309 5.725955 7.413835 40 H 4.911151 7.321471 7.916540 3.567985 5.590038 41 H 6.561848 4.514926 2.593095 2.248155 3.693869 42 H 8.886860 4.508634 2.599507 5.991043 6.010114 43 H 7.367730 2.559751 4.514045 5.766746 5.367443 44 H 4.110075 2.312885 6.126611 3.364783 2.072521 45 H 3.472010 3.844036 6.735879 2.718548 2.046184 46 H 4.221929 4.646851 5.538516 2.603278 5.143159 47 H 3.518570 4.379710 6.626976 3.932859 5.938334 48 H 4.645934 3.475778 4.927482 3.337082 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425382 6.386708 0.000000 9 N 9.077171 11.152959 7.617034 0.000000 10 C 1.321581 1.358163 5.705345 9.840588 0.000000 11 C 2.203458 1.321926 5.619704 11.234706 2.086501 12 C 2.430144 3.594924 3.343249 9.958540 3.466440 13 C 3.268888 4.341830 2.936432 9.933073 4.233638 14 C 4.598705 5.838929 2.467103 10.019527 5.690471 15 C 5.704051 6.832745 3.156643 10.327854 6.706621 16 C 4.708196 6.396355 1.304223 8.880047 5.965773 17 C 5.992451 7.999198 2.304994 7.760225 7.312931 18 C 5.202791 7.317343 1.376159 6.856217 6.506621 19 C 8.147481 10.283111 6.471358 1.163318 8.997963 20 C 5.569560 7.799474 2.454855 5.389542 6.791117 21 C 6.456261 8.713638 3.724393 4.831521 7.641287 22 C 7.169003 9.423199 4.867725 3.508992 8.243076 23 C 7.100858 9.303328 5.075132 2.592300 8.073257 24 C 6.302575 8.450168 4.238820 3.509436 7.269202 25 C 5.486533 7.659480 2.858238 4.832346 6.587875 26 C 3.959599 4.231504 4.394710 11.254135 4.543500 27 C 4.289002 4.257682 5.157694 11.403999 4.594843 28 C 5.353814 4.782510 6.512634 12.713148 5.406109 29 C 6.054520 5.257259 7.186386 13.811065 6.098986 30 C 5.826229 5.231672 6.663279 13.696179 6.059607 31 C 4.848665 4.738725 5.331456 12.483464 5.332382 32 H 2.100572 2.150610 6.330416 9.538972 1.081648 33 H 3.230983 2.150299 6.102724 12.178303 3.146632 34 H 3.239362 4.986426 1.873636 8.084745 4.352713 35 H 5.084335 6.086387 3.317776 10.925054 6.119327 36 H 6.856176 8.890909 3.348953 7.721969 8.166013 37 H 6.818399 9.037447 4.065938 5.637459 8.033569 38 H 7.989314 10.229613 5.828165 3.489829 9.034564 39 H 6.575477 8.599399 4.881097 3.491045 7.413988 40 H 5.105408 7.156264 2.511324 5.648467 6.174157 41 H 4.074544 4.326783 4.903110 10.588661 4.388481 42 H 6.991871 5.963108 8.262730 14.809050 6.906801 43 H 6.631275 5.922502 7.425799 14.614667 6.844023 44 H 3.262286 3.968151 4.053126 10.891613 4.125010 45 H 2.526151 4.200786 2.744772 9.134467 3.761679 46 H 5.590164 6.851049 2.959532 9.580965 6.574126 47 H 6.616994 7.836561 3.473135 10.541920 7.684213 48 H 6.029472 6.810234 4.157809 11.271599 6.880558 11 12 13 14 15 11 C 0.000000 12 C 2.515921 0.000000 13 C 3.323893 1.554238 0.000000 14 C 4.741924 2.545060 1.562885 0.000000 15 C 5.810791 3.913814 2.553485 1.532995 0.000000 16 C 5.413363 2.953080 2.505769 1.501871 2.481056 17 C 7.162048 4.732498 4.781466 3.914705 4.691984 18 C 6.617671 4.331325 4.226762 3.662040 4.345550 19 C 10.276598 8.882831 8.851081 8.889262 9.228544 20 C 7.318166 5.298782 5.225764 4.916220 5.464050 21 C 8.292578 6.322774 6.462308 6.129742 6.764069 22 C 9.163264 7.398752 7.523032 7.323994 7.872315 23 C 9.165374 7.597201 7.555392 7.514812 7.903342 24 C 8.293615 6.771894 6.533127 6.569729 6.831547 25 C 7.327815 5.581760 5.284440 5.209913 5.523923 26 C 3.187213 2.502790 1.520213 2.534748 3.001529 27 C 3.555864 3.558563 2.529320 3.631783 3.688253 28 C 4.184581 4.691409 3.804238 4.784254 4.697965 29 C 4.495109 5.048621 4.346950 5.135722 5.138533 30 C 4.203064 4.366667 3.844396 4.425731 4.666690 31 C 3.554308 3.092158 2.557097 3.118720 3.625423 32 H 3.131093 4.453658 5.157675 6.595072 7.551893 33 H 1.080665 2.847929 3.525250 4.801868 5.820947 34 H 4.360292 2.662465 1.921360 2.473358 3.050395 35 H 4.864624 2.745433 2.170178 1.093068 2.158276 36 H 8.080583 5.685859 5.840304 4.953290 5.697777 37 H 8.532632 6.468017 6.753778 6.299233 7.052741 38 H 9.994872 8.253485 8.482991 8.258003 8.858141 39 H 8.549821 7.241496 6.880640 7.045294 7.165094 40 H 6.794022 5.116324 4.578772 4.582255 4.736418 41 H 3.860286 3.802169 2.722792 3.875185 3.838271 42 H 5.319195 6.093752 5.431267 6.189510 6.109927 43 H 4.867419 5.049418 4.694513 5.099546 5.380122 44 H 2.728881 1.090528 2.193458 2.811998 4.226493 45 H 3.310095 1.091126 2.181745 2.752680 4.187711 46 H 5.986666 4.210569 2.772099 2.166400 1.092386 47 H 6.772995 4.711738 3.507612 2.172392 1.092959 48 H 5.769037 4.233669 2.815708 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692904 0.000000 20 C 3.590445 2.535640 1.466783 4.226224 0.000000 21 C 4.716952 3.032219 2.500760 3.716842 1.403169 22 C 5.971913 4.410208 3.771789 2.451260 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532131 4.942846 3.760013 2.451290 2.424686 25 C 4.148506 3.760413 2.481900 3.717277 1.402952 26 C 3.850549 6.217454 5.715871 10.202884 6.705505 27 C 4.868911 7.214644 6.516518 10.420476 7.309295 28 C 6.129236 8.515844 7.875813 11.752680 8.693909 29 C 6.577103 8.976992 8.524246 12.810469 9.495458 30 C 5.864675 8.201585 7.933834 12.642357 9.045033 31 C 4.513856 6.829839 6.574509 11.406905 7.713144 32 H 6.755941 7.922143 7.025859 8.792116 7.098732 33 H 5.677228 7.564793 7.155648 11.189749 8.006917 34 H 2.414121 4.133193 3.109912 7.021431 3.707581 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611602 2.942187 37 H 4.824487 2.746926 2.727941 4.584454 2.163159 38 H 6.862468 5.077767 4.648322 2.672958 3.409025 39 H 6.175171 5.882375 4.631258 2.673435 3.409732 40 H 3.766760 4.026794 2.681294 4.593474 2.152925 41 H 4.889416 7.110838 6.237092 9.648543 6.840815 42 H 7.644918 10.048517 9.604234 13.825680 10.568110 43 H 6.509878 8.765167 8.638855 13.542561 9.826032 44 H 3.360262 5.081027 4.953753 9.799813 6.063662 45 H 2.558335 3.871796 3.485466 8.044566 4.414991 46 H 2.756294 4.798092 4.169257 8.518661 5.050783 47 H 2.703063 4.532839 4.421248 9.433382 5.597160 48 H 3.435157 5.726937 5.397138 10.189869 6.503154 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968306 9.000088 8.949853 7.850096 6.650128 27 C 8.627742 9.521513 9.269802 8.058646 6.990219 28 C 10.014042 10.905856 10.628787 9.396885 8.355512 29 C 10.780560 11.773503 11.623183 10.445109 9.320364 30 C 10.267456 11.363718 11.377369 10.291982 9.074173 31 C 8.911797 10.034673 10.111071 9.076999 7.824287 32 H 7.857774 8.289022 8.012358 7.262585 6.775668 33 H 9.011298 9.968461 10.027310 9.136193 8.088052 34 H 5.030842 5.921346 5.768616 4.661700 3.471573 35 H 6.797865 8.064041 8.383722 7.524548 6.151348 36 H 2.940023 4.261494 5.278809 5.290271 4.290408 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400105 3.877633 3.395951 2.145015 1.084695 41 H 8.175344 8.952794 8.569353 7.307119 6.342400 42 H 11.859151 12.839648 12.659854 11.461986 10.360776 43 H 11.003034 12.152171 12.248664 11.208368 9.957003 44 H 7.009254 8.164450 8.485022 7.726640 6.497994 45 H 5.333795 6.431455 6.739750 6.042073 4.861284 46 H 6.415254 7.394218 7.256327 6.089866 4.862519 47 H 6.811415 7.960733 8.092710 7.110422 5.798604 48 H 7.818393 8.910811 8.889417 7.764964 6.488753 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510011 5.415660 6.192554 6.978522 7.052483 33 H 3.027622 3.504129 3.871791 3.856810 3.417812 34 H 3.192661 3.612267 4.998907 5.878783 5.632190 35 H 2.761653 4.047871 5.008920 5.062018 4.101704 36 H 7.271857 8.290301 9.587220 10.018905 9.199184 37 H 8.272485 9.073939 10.447276 11.099676 10.461619 38 H 9.975697 10.540540 11.925852 12.764753 12.310666 39 H 8.076093 8.098278 9.380659 10.521406 10.511088 40 H 5.840855 6.068455 7.411637 8.423100 8.265758 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906601 4.958907 4.029717 45 H 3.453155 4.465320 5.684103 6.108455 5.413439 46 H 3.330103 3.685634 4.786434 5.491668 5.258169 47 H 4.009356 4.749064 5.679867 6.002823 5.434005 48 H 2.665145 3.207547 3.967098 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367488 0.000000 33 H 2.967402 4.162700 0.000000 34 H 4.428420 4.980537 4.932100 0.000000 35 H 2.821923 7.100079 4.716066 3.479360 0.000000 36 H 7.828972 8.726849 8.489351 5.173016 5.219205 37 H 9.082127 8.318463 9.186176 5.559764 6.815240 38 H 10.966859 9.037748 10.804977 6.943624 8.936744 39 H 9.374905 7.315672 9.416733 4.961807 8.060797 40 H 7.074138 6.428976 7.512126 2.703605 5.604228 41 H 3.371227 5.059670 4.087982 3.175956 4.531264 42 H 3.392060 7.736222 4.618922 6.934167 6.071241 43 H 2.137743 7.857225 3.942997 6.552919 4.572522 44 H 2.796421 5.163138 2.685919 3.641470 2.566114 45 H 4.096028 4.612445 3.793744 2.552435 3.055013 46 H 4.260368 7.308492 6.156640 2.616859 3.063773 47 H 4.433687 8.528813 6.746342 3.864070 2.517578 48 H 3.080086 7.765521 5.621153 3.718301 2.482417 36 37 38 39 40 36 H 0.000000 37 H 2.324880 0.000000 38 H 4.727039 2.462672 0.000000 39 H 6.304069 4.963808 4.307661 0.000000 40 H 4.757197 4.302147 4.962720 2.477870 0.000000 41 H 8.186047 8.732866 9.992840 7.244913 5.378741 42 H 11.087037 12.184203 13.835370 11.496079 9.443901 43 H 9.714275 11.113961 13.068391 11.479278 9.188711 44 H 5.967036 7.011905 8.965489 8.253138 6.074428 45 H 4.770642 5.427599 7.243580 6.627016 4.574475 46 H 5.814314 6.861346 8.425347 6.309376 3.968372 47 H 5.432835 7.012127 8.900832 7.515775 5.117362 48 H 6.732156 8.111854 9.907826 8.018691 5.635101 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955476 4.508712 0.000000 45 H 4.539953 7.164071 6.067123 1.773242 0.000000 46 H 3.523949 6.455651 6.093236 4.759034 4.400001 47 H 4.917070 6.926144 6.014927 4.912508 4.844435 48 H 3.562912 5.188881 4.586887 4.420656 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773375 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970171150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426136636 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000001 0.000004 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2771 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2918 2802. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000132 -0.000003024 -0.000001911 2 9 -0.000000445 -0.000001539 -0.000001023 3 9 0.000002192 0.000002697 0.000001259 4 8 0.000000625 0.000000955 0.000000318 5 7 -0.000001854 0.000001048 0.000000777 6 7 -0.000002195 0.000001321 0.000001464 7 7 -0.000002828 0.000002375 0.000001975 8 7 0.000000059 -0.000000832 -0.000000875 9 7 -0.000000035 0.000001969 0.000001069 10 6 -0.000002839 0.000002121 0.000001991 11 6 -0.000002333 0.000000931 0.000001131 12 6 -0.000001661 -0.000000738 0.000000045 13 6 0.000000099 0.000000186 -0.000000349 14 6 0.000000693 -0.000001579 -0.000000791 15 6 0.000002445 -0.000000890 -0.000001026 16 6 0.000000760 -0.000001762 -0.000001021 17 6 -0.000000549 -0.000002601 -0.000001459 18 6 0.000000214 -0.000001324 -0.000001076 19 6 0.000000353 0.000001154 0.000001089 20 6 0.000000074 -0.000000767 -0.000000410 21 6 -0.000000750 -0.000001041 -0.000000707 22 6 -0.000000606 -0.000000533 -0.000000187 23 6 -0.000000072 0.000000699 0.000000312 24 6 0.000000801 0.000001079 0.000000559 25 6 0.000000605 0.000000399 0.000000082 26 6 0.000000530 0.000000116 0.000000195 27 6 0.000001248 0.000001312 0.000000575 28 6 0.000001392 0.000001602 0.000000893 29 6 0.000001160 0.000000965 0.000000310 30 6 0.000000498 -0.000000161 -0.000000192 31 6 0.000000073 -0.000000451 -0.000000292 32 1 -0.000002962 0.000003074 0.000002525 33 1 -0.000002273 0.000000716 0.000000896 34 1 0.000000465 0.000000367 0.000000236 35 1 0.000000358 -0.000001995 -0.000001337 36 1 -0.000000750 -0.000003213 -0.000001834 37 1 -0.000001349 -0.000001977 -0.000000987 38 1 -0.000001259 -0.000000791 -0.000000229 39 1 0.000001348 0.000001906 0.000000960 40 1 0.000001312 0.000000727 0.000000176 41 1 0.000001459 0.000001880 0.000000892 42 1 0.000001364 0.000001226 0.000000526 43 1 0.000000189 -0.000000758 -0.000000539 44 1 -0.000001795 -0.000000948 -0.000000263 45 1 -0.000001566 -0.000000618 -0.000000073 46 1 0.000002646 -0.000000406 -0.000000805 47 1 0.000002685 -0.000001950 -0.000001775 48 1 0.000002606 -0.000000927 -0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003213 RMS 0.000001357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000068 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 20 DE= 1.23D-11 DEPred=-1.13D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 3.43D-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 --- 0.00236 0.00309 0.00364 0.00464 0.00777 Eigenvalues --- 0.00885 0.01026 0.01332 0.01534 0.01652 Eigenvalues --- 0.01805 0.01886 0.02049 0.02064 0.02125 Eigenvalues --- 0.02133 0.02147 0.02168 0.02173 0.02183 Eigenvalues --- 0.02195 0.02202 0.02206 0.02217 0.02225 Eigenvalues --- 0.02231 0.02240 0.02244 0.02276 0.02341 Eigenvalues --- 0.02475 0.02483 0.02536 0.03198 0.04624 Eigenvalues --- 0.04759 0.04897 0.05160 0.05510 0.05556 Eigenvalues --- 0.05636 0.05921 0.06114 0.06694 0.06974 Eigenvalues --- 0.07294 0.08481 0.08489 0.09460 0.12469 Eigenvalues --- 0.14960 0.15475 0.15753 0.15900 0.15995 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16010 Eigenvalues --- 0.16043 0.16048 0.16159 0.16710 0.18275 Eigenvalues --- 0.19094 0.20111 0.20760 0.21965 0.22040 Eigenvalues --- 0.22505 0.22927 0.23329 0.23586 0.23865 Eigenvalues --- 0.24153 0.24729 0.24919 0.24976 0.25004 Eigenvalues --- 0.25149 0.25323 0.25524 0.25832 0.26554 Eigenvalues --- 0.27342 0.28508 0.29568 0.30106 0.30455 Eigenvalues --- 0.31956 0.33262 0.34443 0.34462 0.34577 Eigenvalues --- 0.34631 0.34781 0.34874 0.34975 0.35295 Eigenvalues --- 0.35362 0.35387 0.35428 0.35435 0.35448 Eigenvalues --- 0.35650 0.35897 0.35921 0.36485 0.36791 Eigenvalues --- 0.40698 0.41193 0.41728 0.41953 0.42301 Eigenvalues --- 0.43065 0.43698 0.45367 0.46173 0.46511 Eigenvalues --- 0.46759 0.46984 0.47102 0.47262 0.47336 Eigenvalues --- 0.47860 0.47978 0.49591 0.50041 0.52336 Eigenvalues --- 0.52500 0.54158 0.54405 0.56309 0.59432 Eigenvalues --- 0.64099 0.67413 1.26358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-5.29284298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36223168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95342 0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 -0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 -0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 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1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10826 0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 -0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 -0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 -0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A61 2.09289 -0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 -0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 -0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A67 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A68 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 A69 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 -0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A77 2.11957 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-0.01017 D11 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D12 -3.05365 -0.00000 0.00000 -0.00000 -0.00000 -3.05365 D13 0.09598 0.00000 0.00000 0.00000 0.00000 0.09598 D14 -1.55611 0.00000 0.00000 -0.00001 -0.00001 -1.55612 D15 2.58757 -0.00000 0.00000 -0.00001 -0.00001 2.58756 D16 0.53857 -0.00000 0.00000 -0.00001 -0.00001 0.53856 D17 1.47770 -0.00000 0.00000 -0.00001 -0.00001 1.47769 D18 -0.66181 -0.00000 0.00000 -0.00001 -0.00001 -0.66182 D19 -2.71080 -0.00000 0.00000 -0.00001 -0.00001 -2.71081 D20 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 -0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D26 -0.00878 0.00000 0.00000 -0.00000 -0.00000 -0.00878 D27 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 0.00000 0.00000 0.00000 -3.13811 D30 0.94240 -0.00000 0.00000 -0.00000 -0.00000 0.94240 D31 3.06483 -0.00000 0.00000 -0.00000 -0.00000 3.06482 D32 -1.10527 0.00000 0.00000 -0.00000 -0.00000 -1.10528 D33 3.06357 -0.00000 0.00000 -0.00000 -0.00000 3.06356 D34 -1.09720 -0.00000 0.00000 -0.00000 -0.00000 -1.09720 D35 1.01589 0.00000 0.00000 -0.00000 -0.00000 1.01589 D36 -1.12136 0.00000 0.00000 -0.00000 -0.00000 -1.12136 D37 1.00106 -0.00000 0.00000 -0.00000 -0.00000 1.00106 D38 3.11415 0.00000 0.00000 0.00000 0.00000 3.11415 D39 -1.03981 -0.00000 0.00000 -0.00000 -0.00000 -1.03981 D40 1.07956 -0.00000 0.00000 -0.00000 -0.00000 1.07956 D41 -3.13750 0.00000 0.00000 -0.00000 -0.00000 -3.13750 D42 3.12906 0.00000 0.00000 0.00000 0.00000 3.12906 D43 -1.03477 0.00000 0.00000 0.00000 0.00000 -1.03476 D44 1.03137 0.00000 0.00000 0.00000 0.00000 1.03137 D45 1.03306 -0.00000 0.00000 -0.00000 -0.00000 1.03306 D46 -3.13076 -0.00000 0.00000 -0.00000 -0.00000 -3.13077 D47 -1.06463 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0.00000 -0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000017 0.000004 NO Predicted change in Energy=-8.859328D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995624 7.983378 6.705345 2 9 0 -2.015819 10.796395 2.824373 3 9 0 2.461910 9.478491 0.052742 4 8 0 1.049061 8.394232 4.505519 5 7 0 1.083588 11.158338 5.096599 6 7 0 2.107080 10.873403 5.928123 7 7 0 2.704435 12.485593 4.457001 8 7 0 -0.529293 7.361552 6.476198 9 7 0 3.815246 4.266440 11.913522 10 6 0 3.051375 11.696184 5.506321 11 6 0 1.457792 12.111887 4.225239 12 6 0 -0.144637 10.403714 5.144058 13 6 0 -0.084435 9.167519 4.203925 14 6 0 -1.387742 8.321470 4.371864 15 6 0 -1.376301 7.099210 3.446650 16 6 0 -1.519539 7.873712 5.799365 17 6 0 -2.201489 7.296340 8.061287 18 6 0 -0.888087 7.035861 7.764223 19 6 0 3.016502 4.738425 11.211706 20 6 0 0.111993 6.451374 8.664038 21 6 0 -0.089779 6.418173 10.052228 22 6 0 0.857425 5.854163 10.892029 23 6 0 2.034941 5.317659 10.349721 24 6 0 2.252417 5.352689 8.965002 25 6 0 1.295658 5.915995 8.134340 26 6 0 0.061838 9.644874 2.768034 27 6 0 1.202552 9.324513 2.032180 28 6 0 1.349012 9.801974 0.737670 29 6 0 0.392149 10.601095 0.127934 30 6 0 -0.751295 10.927090 0.851524 31 6 0 -0.895473 10.448481 2.144774 32 1 0 4.023675 11.731593 5.978912 33 1 0 0.798748 12.498495 3.461020 34 1 0 0.851649 7.943412 5.351501 35 1 0 -2.242823 8.955950 4.124742 36 1 0 -2.739604 7.103845 8.978917 37 1 0 -0.985788 6.852592 10.484247 38 1 0 0.697613 5.833795 11.965114 39 1 0 3.164677 4.936671 8.549751 40 1 0 1.455251 5.938345 7.061683 41 1 0 1.971920 8.707466 2.479585 42 1 0 0.541097 10.957477 -0.885616 43 1 0 -1.532116 11.548541 0.425909 44 1 0 -0.974358 11.057411 4.872957 45 1 0 -0.277737 10.078345 6.177003 46 1 0 -0.497674 6.482886 3.650284 47 1 0 -2.273081 6.493713 3.600655 48 1 0 -1.346265 7.412251 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892343 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622501 4.241477 4.795725 0.000000 5 N 5.413724 3.860095 5.492007 2.826808 0.000000 6 N 5.915565 5.161152 6.049114 3.047867 1.349132 7 N 7.603661 5.272538 5.338443 4.413825 2.190396 8 N 2.553814 5.229123 7.395236 2.727858 4.349743 9 N 9.344982 12.619598 13.025939 8.920143 10.071278 10 C 7.196442 5.803354 5.916684 3.989204 2.080706 11 C 6.559606 3.969750 5.035153 3.750544 1.344824 12 C 4.052625 3.006070 5.794103 2.422946 1.442306 13 C 4.016754 2.878653 4.879846 1.404900 2.474774 14 C 2.853896 2.985709 5.900282 2.441550 3.831518 15 C 3.744737 3.803339 5.649023 2.946298 5.024928 16 C 1.735412 4.199874 7.172930 2.922787 4.249578 17 C 1.715008 6.301597 9.520812 4.941146 5.873341 18 C 2.541795 6.309953 8.755333 4.027017 5.291364 19 C 8.184294 11.505242 12.136650 7.887248 9.074468 20 C 3.980050 7.583434 9.425496 4.684664 5.985493 21 C 4.700577 8.667199 10.764125 5.997311 6.957314 22 C 6.075184 9.887783 11.541242 6.875768 7.859544 23 C 6.759742 10.151653 11.114072 6.677721 7.912894 24 C 6.290350 9.249815 9.823162 5.530464 7.073631 25 C 4.973047 7.935989 8.908633 4.401228 6.062590 26 C 5.254623 2.376096 3.627787 2.357450 2.959182 27 C 6.423535 3.626557 2.351142 2.646958 3.573195 28 C 7.602388 4.082314 1.346221 4.033410 4.572792 29 C 7.848043 3.620391 2.355802 4.946214 5.047399 30 C 6.926014 2.346963 3.614025 4.796700 4.630435 31 C 5.593404 1.355756 4.073021 3.684327 3.624065 32 H 7.990455 6.877586 6.529553 4.707142 3.122692 33 H 6.731210 3.350261 4.847978 4.242477 2.133606 34 H 4.078726 4.769513 5.746847 0.978721 3.233344 35 H 2.858692 2.264890 6.244097 3.361104 4.106097 36 H 2.451174 7.213682 10.600533 6.002531 6.791767 37 H 4.426988 8.676878 11.295941 6.500958 7.200592 38 H 6.776863 10.749105 12.581779 7.894613 8.699209 39 H 7.115727 9.692980 9.660289 5.725939 7.413794 40 H 4.911153 7.321459 7.916517 3.567961 5.589992 41 H 6.561847 4.514926 2.593094 2.248153 3.693868 42 H 8.886863 4.508634 2.599507 5.991042 6.010119 43 H 7.367738 2.559751 4.514045 5.766746 5.367449 44 H 4.110090 2.312892 6.126614 3.364782 2.072521 45 H 3.472023 3.844041 6.735879 2.718546 2.046183 46 H 4.221923 4.646853 5.538510 2.603279 5.143157 47 H 3.518561 4.379711 6.626970 3.932859 5.938333 48 H 4.645929 3.475778 4.927477 3.337081 5.216350 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425376 6.386701 0.000000 9 N 9.077158 11.152940 7.617035 0.000000 10 C 1.321581 1.358163 5.705338 9.840569 0.000000 11 C 2.203459 1.321926 5.619698 11.234693 2.086501 12 C 2.430144 3.594924 3.343248 9.958536 3.466440 13 C 3.268890 4.341827 2.936433 9.933074 4.233638 14 C 4.598705 5.838928 2.467104 10.019529 5.690470 15 C 5.704051 6.832740 3.156645 10.327859 6.706619 16 C 4.708194 6.396354 1.304223 8.880048 5.965770 17 C 5.992457 7.999207 2.304994 7.760226 7.312937 18 C 5.202790 7.317343 1.376160 6.856218 6.506619 19 C 8.147469 10.283094 6.471359 1.163318 8.997946 20 C 5.569556 7.799469 2.454855 5.389542 6.791110 21 C 6.456277 8.713655 3.724396 4.831520 7.641303 22 C 7.169015 9.423210 4.867727 3.508992 8.243086 23 C 7.100847 9.303314 5.075133 2.592301 8.073242 24 C 6.302542 8.450130 4.238818 3.509436 7.269163 25 C 5.486501 7.659444 2.858236 4.832346 6.587837 26 C 3.959604 4.231503 4.394710 11.254136 4.543503 27 C 4.289009 4.257679 5.157693 11.403999 4.594847 28 C 5.353824 4.782510 6.512633 12.713147 5.406117 29 C 6.054530 5.257263 7.186387 13.811065 6.098996 30 C 5.826238 5.231679 6.663281 13.696180 6.059615 31 C 4.848671 4.738729 5.331458 12.483466 5.332389 32 H 2.100572 2.150610 6.330408 9.538949 1.081648 33 H 3.230984 2.150299 6.102719 12.178291 3.146632 34 H 3.239359 4.986416 1.873635 8.084748 4.352707 35 H 5.084336 6.086390 3.317776 10.925054 6.119328 36 H 6.856184 8.890922 3.348954 7.721970 8.166023 37 H 6.818433 9.037486 4.065942 5.637458 8.033605 38 H 7.989338 10.229639 5.828168 3.489828 9.034589 39 H 6.575427 8.599340 4.881095 3.491046 7.413927 40 H 5.105354 7.156206 2.511319 5.648467 6.174096 41 H 4.074551 4.326776 4.903108 10.588660 4.388483 42 H 6.991882 5.963114 8.262730 14.809050 6.906811 43 H 6.631283 5.922511 7.425802 14.614668 6.844032 44 H 3.262284 3.968153 4.053127 10.891609 4.125010 45 H 2.526146 4.200785 2.744771 9.134462 3.761675 46 H 5.590164 6.851042 2.959535 9.580972 6.574123 47 H 6.616994 7.836557 3.473138 10.541927 7.684211 48 H 6.029472 6.810229 4.157810 11.271603 6.880557 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323887 1.554238 0.000000 14 C 4.741922 2.545061 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413363 2.953082 2.505770 1.501871 2.481056 17 C 7.162060 4.732509 4.781471 3.914705 4.691979 18 C 6.617673 4.331330 4.226765 3.662041 4.345550 19 C 10.276587 8.882829 8.851083 8.889264 9.228549 20 C 7.318164 5.298784 5.225766 4.916220 5.464051 21 C 8.292596 6.322790 6.462319 6.129746 6.764068 22 C 9.163277 7.398764 7.523042 7.323997 7.872315 23 C 9.165365 7.597200 7.555394 7.514813 7.903346 24 C 8.293584 6.771878 6.533120 6.569728 6.831554 25 C 7.327785 5.581743 5.284432 5.209911 5.523930 26 C 3.187208 2.502791 1.520213 2.534749 3.001528 27 C 3.555856 3.558564 2.529320 3.631782 3.688250 28 C 4.184575 4.691411 3.804238 4.784253 4.697961 29 C 4.495108 5.048624 4.346951 5.135722 5.138530 30 C 4.203066 4.366670 3.844397 4.425733 4.666688 31 C 3.554309 3.092161 2.557098 3.118722 3.625423 32 H 3.131093 4.453658 5.157676 6.595071 7.551891 33 H 1.080665 2.847929 3.525242 4.801866 5.820939 34 H 4.360282 2.662462 1.921359 2.473356 3.050393 35 H 4.864627 2.745435 2.170178 1.093068 2.158276 36 H 8.080598 5.685871 5.840310 4.953290 5.697772 37 H 8.532670 6.468047 6.753797 6.299238 7.052737 38 H 9.994898 8.253505 8.483005 8.258007 8.858139 39 H 8.549772 7.241469 6.880626 7.045291 7.165103 40 H 6.793971 5.116292 4.578752 4.582251 4.736429 41 H 3.860274 3.802169 2.722791 3.875183 3.838266 42 H 5.319195 6.093755 5.431268 6.189511 6.109923 43 H 4.867425 5.049422 4.694513 5.099548 5.380121 44 H 2.728885 1.090528 2.193458 2.812001 4.226496 45 H 3.310096 1.091126 2.181745 2.752680 4.187711 46 H 5.986658 4.210569 2.772099 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233669 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451260 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942848 3.760014 2.451290 2.424686 25 C 4.148505 3.760415 2.481901 3.717278 1.402952 26 C 3.850550 6.217458 5.715873 10.202885 6.705507 27 C 4.868910 7.214646 6.516519 10.420475 7.309295 28 C 6.129236 8.515845 7.875813 11.752680 8.693909 29 C 6.577104 8.976996 8.524248 12.810469 9.495459 30 C 5.864678 8.201591 7.933838 12.642359 9.045036 31 C 4.513859 6.829846 6.574513 11.406907 7.713148 32 H 6.755938 7.922147 7.025855 8.792094 7.098723 33 H 5.677229 7.564807 7.155651 11.189739 8.006916 34 H 2.414120 4.133195 3.109913 7.021434 3.707584 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862469 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026798 2.681294 4.593474 2.152925 41 H 4.889414 7.110838 6.237091 9.648542 6.840814 42 H 7.644919 10.048521 9.604236 13.825680 10.568112 43 H 6.509881 8.765174 8.638860 13.542563 9.826036 44 H 3.360267 5.081039 4.953758 9.799810 6.063664 45 H 2.558338 3.871809 3.485470 8.044562 4.414992 46 H 2.756293 4.798087 4.169256 8.518666 5.050784 47 H 2.703063 4.532833 4.421247 9.433388 5.597162 48 H 3.435157 5.726933 5.397137 10.189873 6.503155 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968316 9.000097 8.949855 7.850089 6.650119 27 C 8.627752 9.521521 9.269802 8.058636 6.990209 28 C 10.014051 10.905864 10.628786 9.396875 8.355502 29 C 10.780571 11.773512 11.623183 10.445101 9.320356 30 C 10.267467 11.363728 11.377371 10.291975 9.074166 31 C 8.911809 10.034683 10.111073 9.076993 7.824281 32 H 7.857788 8.289031 8.012339 7.262541 6.775627 33 H 9.011316 9.968475 10.027302 9.136165 8.088025 34 H 5.030853 5.921355 5.768619 4.661693 3.471564 35 H 6.797868 8.064043 8.383722 7.524546 6.151346 36 H 2.940019 4.261492 5.278810 5.290275 4.290412 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175352 8.952801 8.569352 7.307109 6.342388 42 H 11.859161 12.839657 12.659854 11.461977 10.360767 43 H 11.003046 12.152181 12.248666 11.208362 9.956997 44 H 7.009269 8.164462 8.485020 7.726626 6.497980 45 H 5.333812 6.431467 6.739747 6.042056 4.861265 46 H 6.415252 7.394218 7.256332 6.089875 4.862527 47 H 6.811410 7.960730 8.092715 7.110435 5.798617 48 H 7.818392 8.910812 8.889420 7.764969 6.488758 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510017 5.415668 6.192565 6.978535 7.052493 33 H 3.027610 3.504112 3.871776 3.856801 3.417809 34 H 3.192659 3.612265 4.998905 5.878781 5.632189 35 H 2.761655 4.047872 5.008921 5.062021 4.101708 36 H 7.271862 8.290303 9.587222 10.018909 9.199190 37 H 8.272503 9.073956 10.447292 11.099694 10.461639 38 H 9.975711 10.540553 11.925865 12.764768 12.310681 39 H 8.076079 8.098261 9.380642 10.521389 10.511073 40 H 5.840837 6.068434 7.411616 8.423081 8.265742 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906605 4.958912 4.029723 45 H 3.453155 4.465320 5.684104 6.108458 5.413442 46 H 3.330103 3.685630 4.786430 5.491664 5.258168 47 H 4.009354 4.749060 5.679862 6.002819 5.434003 48 H 2.665143 3.207542 3.967093 4.283922 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367496 0.000000 33 H 2.967397 4.162700 0.000000 34 H 4.428419 4.980532 4.932089 0.000000 35 H 2.821927 7.100080 4.716070 3.479358 0.000000 36 H 7.828979 8.726856 8.489369 5.173019 5.219205 37 H 9.082146 8.318498 9.186214 5.559780 6.815245 38 H 10.966874 9.037772 10.805003 6.943637 8.936747 39 H 9.374892 7.315604 9.416687 4.961794 8.060793 40 H 7.074123 6.428912 7.512080 2.703581 5.604223 41 H 3.371227 5.059676 4.087964 3.175954 4.531263 42 H 3.392060 7.736236 4.618913 6.934165 6.071244 43 H 2.137743 7.857236 3.942999 6.552919 4.572526 44 H 2.796427 5.163137 2.685926 3.641469 2.566119 45 H 4.096031 4.612441 3.793747 2.552432 3.055015 46 H 4.260368 7.308490 6.156629 2.616858 3.063772 47 H 4.433687 8.528811 6.746336 3.864069 2.517577 48 H 3.080084 7.765521 5.621142 3.718299 2.482417 36 37 38 39 40 36 H 0.000000 37 H 2.324869 0.000000 38 H 4.727035 2.462672 0.000000 39 H 6.304075 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992852 7.244894 5.378717 42 H 11.087041 12.184221 13.835385 11.496062 9.443882 43 H 9.714283 11.113982 13.068407 11.479265 9.188697 44 H 5.967050 7.011933 8.965508 8.253114 6.074401 45 H 4.770656 5.427631 7.243600 6.626988 4.574441 46 H 5.814308 6.861341 8.425345 6.309388 3.968386 47 H 5.432827 7.012115 8.900825 7.515793 5.117383 48 H 6.732151 8.111852 9.907826 8.018699 5.635108 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955481 4.508719 0.000000 45 H 4.539952 7.164074 6.067127 1.773242 0.000000 46 H 3.523944 6.455648 6.093236 4.759037 4.400001 47 H 4.917066 6.926140 6.014926 4.912512 4.844436 48 H 3.562907 5.188876 4.586885 4.420659 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969176136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425141693 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000012 -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 13. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 13. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3117 1520. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000178 -0.000003015 -0.000001867 2 9 -0.000000330 -0.000001619 -0.000000866 3 9 0.000002211 0.000002690 0.000001258 4 8 0.000000761 0.000000665 0.000000362 5 7 -0.000001979 0.000000831 0.000000618 6 7 -0.000002181 0.000001539 0.000001430 7 7 -0.000002724 0.000002099 0.000001868 8 7 0.000000388 -0.000000848 -0.000000609 9 7 0.000000004 0.000001942 0.000001091 10 6 -0.000002683 0.000002259 0.000002077 11 6 -0.000002475 0.000001181 0.000001454 12 6 -0.000001612 -0.000000617 -0.000000103 13 6 0.000000185 0.000000059 -0.000000250 14 6 0.000000760 -0.000001347 -0.000000951 15 6 0.000002341 -0.000000998 -0.000001047 16 6 0.000000284 -0.000001710 -0.000001205 17 6 -0.000000435 -0.000002491 -0.000001664 18 6 0.000000041 -0.000001519 -0.000000873 19 6 0.000000370 0.000001144 0.000001109 20 6 0.000000044 -0.000000725 -0.000000366 21 6 -0.000000764 -0.000001099 -0.000000747 22 6 -0.000000670 -0.000000431 -0.000000162 23 6 -0.000000142 0.000000732 0.000000324 24 6 0.000000769 0.000001038 0.000000396 25 6 0.000000718 0.000000413 0.000000120 26 6 0.000000357 0.000000214 0.000000061 27 6 0.000001309 0.000001312 0.000000497 28 6 0.000001333 0.000001627 0.000000963 29 6 0.000001191 0.000000967 0.000000292 30 6 0.000000556 -0.000000181 -0.000000233 31 6 -0.000000041 -0.000000493 -0.000000194 32 1 -0.000002988 0.000003073 0.000002513 33 1 -0.000002275 0.000000738 0.000000908 34 1 0.000000591 0.000000342 0.000000332 35 1 0.000000315 -0.000001894 -0.000001350 36 1 -0.000000639 -0.000003172 -0.000001933 37 1 -0.000001286 -0.000001941 -0.000000980 38 1 -0.000001237 -0.000000766 -0.000000222 39 1 0.000001375 0.000001850 0.000000959 40 1 0.000001313 0.000000661 0.000000174 41 1 0.000001445 0.000001893 0.000000902 42 1 0.000001367 0.000001228 0.000000534 43 1 0.000000159 -0.000000748 -0.000000521 44 1 -0.000001878 -0.000000939 -0.000000366 45 1 -0.000001677 -0.000000641 -0.000000042 46 1 0.000002696 -0.000000427 -0.000000808 47 1 0.000002703 -0.000001950 -0.000001774 48 1 0.000002608 -0.000000926 -0.000001109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003172 RMS 0.000001354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000069 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 21 DE= 1.46D-11 DEPred=-8.86D-12 R=-1.64D+00 Trust test=-1.64D+00 RLast= 5.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00244 0.00306 0.00362 0.00494 0.00719 Eigenvalues --- 0.00886 0.01002 0.01373 0.01516 0.01651 Eigenvalues --- 0.01805 0.01886 0.02047 0.02064 0.02124 Eigenvalues --- 0.02132 0.02151 0.02169 0.02178 0.02180 Eigenvalues --- 0.02195 0.02202 0.02207 0.02217 0.02226 Eigenvalues --- 0.02232 0.02241 0.02245 0.02282 0.02351 Eigenvalues --- 0.02475 0.02484 0.02532 0.03191 0.04637 Eigenvalues --- 0.04748 0.04910 0.05167 0.05477 0.05548 Eigenvalues --- 0.05636 0.05939 0.06131 0.06691 0.06976 Eigenvalues --- 0.07223 0.08447 0.08490 0.09431 0.12454 Eigenvalues --- 0.14826 0.15557 0.15784 0.15908 0.15995 Eigenvalues --- 0.15999 0.16001 0.16002 0.16008 0.16010 Eigenvalues --- 0.16034 0.16063 0.16155 0.16712 0.18294 Eigenvalues --- 0.19167 0.20370 0.20818 0.22031 0.22176 Eigenvalues --- 0.22587 0.22942 0.23319 0.23574 0.23881 Eigenvalues --- 0.24208 0.24735 0.24930 0.24976 0.25013 Eigenvalues --- 0.25178 0.25333 0.25473 0.25829 0.26500 Eigenvalues --- 0.27132 0.28566 0.29561 0.30058 0.30475 Eigenvalues --- 0.31745 0.33277 0.34434 0.34473 0.34587 Eigenvalues --- 0.34627 0.34759 0.34861 0.34955 0.35295 Eigenvalues --- 0.35362 0.35388 0.35420 0.35431 0.35446 Eigenvalues --- 0.35655 0.35901 0.35923 0.36479 0.36798 Eigenvalues --- 0.40794 0.41246 0.41710 0.42153 0.42314 Eigenvalues --- 0.42998 0.43659 0.45368 0.46232 0.46479 Eigenvalues --- 0.46784 0.47040 0.47089 0.47160 0.47384 Eigenvalues --- 0.47847 0.48007 0.49349 0.50097 0.52355 Eigenvalues --- 0.52662 0.54117 0.54375 0.56201 0.59438 Eigenvalues --- 0.63920 0.67406 1.26502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-6.02858274D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44059426D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84951 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 -0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 -0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 -0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 -0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 -0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 -0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A59 2.09711 -0.00000 0.00000 0.00000 0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09289 A62 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A63 2.10714 0.00000 0.00000 -0.00000 -0.00000 2.10714 A64 2.08247 -0.00000 0.00000 -0.00000 -0.00000 2.08247 A65 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A72 2.07060 -0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A74 2.13564 0.00000 0.00000 0.00000 0.00000 2.13564 A75 2.06335 -0.00000 0.00000 -0.00000 -0.00000 2.06335 A76 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A77 2.11957 -0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 0.00000 0.00000 0.00000 0.00000 2.08230 A79 2.11936 0.00000 0.00000 0.00000 0.00000 2.11936 A80 2.08153 -0.00000 0.00000 -0.00000 -0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 -0.00000 0.00000 -0.00000 -0.00000 2.14549 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 0.00000 0.00000 0.00001 0.00001 3.14069 D3 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D4 -3.10973 -0.00000 0.00000 0.00000 0.00000 -3.10973 D5 1.28137 -0.00000 0.00000 0.00000 0.00000 1.28137 D6 -0.82922 0.00000 0.00000 0.00000 0.00000 -0.82922 D7 -2.93627 -0.00000 0.00000 0.00000 0.00000 -2.93627 D8 0.00857 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06121 -0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 0.00000 0.00000 0.00000 0.00000 -0.01017 D11 3.13946 0.00000 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0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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=-9.908694D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995617 7.983393 6.705347 2 9 0 -2.015820 10.796384 2.824373 3 9 0 2.461918 9.478506 0.052745 4 8 0 1.049065 8.394231 4.505521 5 7 0 1.083580 11.158341 5.096599 6 7 0 2.107073 10.873411 5.928124 7 7 0 2.704418 12.485610 4.457008 8 7 0 -0.529292 7.361545 6.476195 9 7 0 3.815240 4.266422 11.913518 10 6 0 3.051363 11.696199 5.506326 11 6 0 1.457777 12.111899 4.225246 12 6 0 -0.144642 10.403711 5.144056 13 6 0 -0.084432 9.167515 4.203924 14 6 0 -1.387738 8.321463 4.371861 15 6 0 -1.376292 7.099201 3.446649 16 6 0 -1.519536 7.873708 5.799362 17 6 0 -2.201482 7.296356 8.061291 18 6 0 -0.888084 7.035865 7.764223 19 6 0 3.016497 4.738411 11.211703 20 6 0 0.111994 6.451374 8.664038 21 6 0 -0.089763 6.418200 10.052229 22 6 0 0.857438 5.854186 10.892030 23 6 0 2.034938 5.317649 10.349718 24 6 0 2.252400 5.352652 8.964997 25 6 0 1.295644 5.915964 8.134336 26 6 0 0.061841 9.644871 2.768033 27 6 0 1.202558 9.324517 2.032181 28 6 0 1.349017 9.801982 0.737672 29 6 0 0.392152 10.601099 0.127936 30 6 0 -0.751295 10.927087 0.851525 31 6 0 -0.895473 10.448475 2.144774 32 1 0 4.023662 11.731612 5.978917 33 1 0 0.798731 12.498505 3.461028 34 1 0 0.851653 7.943410 5.351501 35 1 0 -2.242820 8.955941 4.124735 36 1 0 -2.739594 7.103872 8.978924 37 1 0 -0.985759 6.852645 10.484251 38 1 0 0.697638 5.833840 11.965118 39 1 0 3.164648 4.936608 8.549744 40 1 0 1.455226 5.938293 7.061676 41 1 0 1.971928 8.707473 2.479586 42 1 0 0.541099 10.957484 -0.885613 43 1 0 -1.532118 11.548536 0.425910 44 1 0 -0.974365 11.057403 4.872951 45 1 0 -0.277743 10.078342 6.177001 46 1 0 -0.497665 6.482879 3.650286 47 1 0 -2.273072 6.493703 3.600652 48 1 0 -1.346253 7.412241 2.399755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892329 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622497 4.241475 4.795729 0.000000 5 N 5.413706 3.860091 5.492006 2.826812 0.000000 6 N 5.915549 5.161148 6.049111 3.047870 1.349132 7 N 7.603643 5.272536 5.338447 4.413833 2.190396 8 N 2.553814 5.229119 7.395240 2.727858 4.349747 9 N 9.344982 12.619596 13.025945 8.920143 10.071291 10 C 7.196425 5.803350 5.916684 3.989210 2.080706 11 C 6.559587 3.969748 5.035158 3.750553 1.344824 12 C 4.052608 3.006065 5.794101 2.422947 1.442306 13 C 4.016747 2.878651 4.879847 1.404900 2.474775 14 C 2.853897 2.985705 5.900285 2.441551 3.831518 15 C 3.744746 3.803338 5.649029 2.946298 5.024930 16 C 1.735412 4.199868 7.172932 2.922787 4.249576 17 C 1.715008 6.301585 9.520813 4.941142 5.873325 18 C 2.541795 6.309945 8.755336 4.027014 5.291360 19 C 8.184293 11.505240 12.136655 7.887248 9.074479 20 C 3.980050 7.583428 9.425499 4.684662 5.985494 21 C 4.700578 8.667185 10.764118 5.997300 6.957294 22 C 6.075185 9.887771 11.541237 6.875758 7.859531 23 C 6.759742 10.151650 11.114077 6.677720 7.912902 24 C 6.290349 9.249820 9.823177 5.530474 7.073660 25 C 4.973046 7.935993 8.908648 4.401239 6.062618 26 C 5.254617 2.376095 3.627787 2.357451 2.959183 27 C 6.423533 3.626557 2.351142 2.646961 3.573195 28 C 7.602385 4.082313 1.346221 4.033413 4.572791 29 C 7.848038 3.620392 2.355802 4.946216 5.047396 30 C 6.926006 2.346963 3.614025 4.796701 4.630432 31 C 5.593395 1.355755 4.073021 3.684328 3.624063 32 H 7.990439 6.877582 6.529552 4.707147 3.122692 33 H 6.731191 3.350260 4.847987 4.242487 2.133606 34 H 4.078723 4.769511 5.746851 0.978721 3.233350 35 H 2.858691 2.264884 6.244096 3.361105 4.106095 36 H 2.451175 7.213668 10.600533 6.002525 6.791747 37 H 4.426989 8.676856 11.295926 6.500940 7.200554 38 H 6.776864 10.749089 12.581769 7.894599 8.699185 39 H 7.115726 9.692991 9.660313 5.725957 7.413839 40 H 4.911151 7.321471 7.916543 3.567987 5.590040 41 H 6.561848 4.514926 2.593094 2.248157 3.693870 42 H 8.886859 4.508634 2.599507 5.991045 6.010116 43 H 7.367727 2.559751 4.514045 5.766747 5.367445 44 H 4.110070 2.312884 6.126610 3.364782 2.072521 45 H 3.472002 3.844035 6.735879 2.718547 2.046183 46 H 4.221931 4.646853 5.538521 2.603280 5.143160 47 H 3.518576 4.379708 6.626977 3.932861 5.938334 48 H 4.645938 3.475779 4.927482 3.337080 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425382 6.386708 0.000000 9 N 9.077174 11.152960 7.617035 0.000000 10 C 1.321581 1.358163 5.705345 9.840589 0.000000 11 C 2.203459 1.321926 5.619704 11.234708 2.086501 12 C 2.430144 3.594924 3.343251 9.958544 3.466441 13 C 3.268890 4.341831 2.936434 9.933076 4.233640 14 C 4.598706 5.838930 2.467103 10.019528 5.690471 15 C 5.704052 6.832746 3.156641 10.327852 6.706623 16 C 4.708194 6.396353 1.304223 8.880048 5.965771 17 C 5.992442 7.999191 2.304994 7.760225 7.312922 18 C 5.202787 7.317340 1.376159 6.856218 6.506616 19 C 8.147483 10.283111 6.471359 1.163318 8.997964 20 C 5.569558 7.799472 2.454855 5.389542 6.791113 21 C 6.456256 8.713634 3.724394 4.831521 7.641282 22 C 7.169001 9.423196 4.867726 3.508992 8.243072 23 C 7.100858 9.303327 5.075132 2.592301 8.073256 24 C 6.302578 8.450169 4.238820 3.509436 7.269204 25 C 5.486535 7.659480 2.858238 4.832346 6.587875 26 C 3.959603 4.231507 4.394711 11.254138 4.543504 27 C 4.289008 4.257685 5.157696 11.404002 4.594849 28 C 5.353821 4.782514 6.512636 12.713151 5.406117 29 C 6.054526 5.257264 7.186388 13.811069 6.098994 30 C 5.826234 5.231678 6.663280 13.696182 6.059613 31 C 4.848668 4.738730 5.331457 12.483467 5.332387 32 H 2.100572 2.150610 6.330416 9.538972 1.081648 33 H 3.230983 2.150299 6.102724 12.178305 3.146632 34 H 3.239364 4.986426 1.873636 8.084748 4.352714 35 H 5.084336 6.086389 3.317777 10.925054 6.119328 36 H 6.856165 8.890900 3.348953 7.721969 8.166002 37 H 6.818392 9.037442 4.065939 5.637459 8.033562 38 H 7.989310 10.229610 5.828165 3.489829 9.034560 39 H 6.575483 8.599402 4.881097 3.491045 7.413993 40 H 5.105412 7.156265 2.511323 5.648468 6.174160 41 H 4.074550 4.326784 4.903112 10.588664 4.388487 42 H 6.991877 5.963114 8.262731 14.809053 6.906809 43 H 6.631279 5.922508 7.425800 14.614669 6.844029 44 H 3.262285 3.968151 4.053129 10.891617 4.125010 45 H 2.526148 4.200786 2.744774 9.134471 3.761677 46 H 5.590167 6.851052 2.959529 9.580962 6.574130 47 H 6.616996 7.836562 3.473135 10.541920 7.684215 48 H 6.029473 6.810235 4.157807 11.271596 6.880560 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323893 1.554238 0.000000 14 C 4.741925 2.545060 1.562885 0.000000 15 C 5.810792 3.913814 2.553485 1.532995 0.000000 16 C 5.413362 2.953079 2.505769 1.501871 2.481056 17 C 7.162043 4.732494 4.781465 3.914705 4.691986 18 C 6.617669 4.331324 4.226762 3.662040 4.345550 19 C 10.276600 8.882835 8.851084 8.889263 9.228543 20 C 7.318165 5.298783 5.225765 4.916220 5.464048 21 C 8.292577 6.322775 6.462309 6.129742 6.764068 22 C 9.163263 7.398753 7.523034 7.323994 7.872314 23 C 9.165375 7.597204 7.555394 7.514812 7.903341 24 C 8.293616 6.771897 6.533129 6.569729 6.831545 25 C 7.327815 5.581762 5.284442 5.209912 5.523921 26 C 3.187214 2.502790 1.520213 2.534748 3.001530 27 C 3.555864 3.558563 2.529321 3.631784 3.688254 28 C 4.184581 4.691409 3.804238 4.784254 4.697966 29 C 4.495111 5.048621 4.346950 5.135722 5.138535 30 C 4.203067 4.366666 3.844396 4.425732 4.666691 31 C 3.554311 3.092158 2.557097 3.118720 3.625424 32 H 3.131093 4.453658 5.157678 6.595073 7.551895 33 H 1.080665 2.847929 3.525248 4.801869 5.820947 34 H 4.360291 2.662465 1.921360 2.473357 3.050392 35 H 4.864626 2.745433 2.170177 1.093068 2.158276 36 H 8.080577 5.685854 5.840303 4.953290 5.697779 37 H 8.532630 6.468016 6.753778 6.299233 7.052741 38 H 9.994871 8.253487 8.482992 8.258003 8.858140 39 H 8.549823 7.241500 6.880642 7.045294 7.165091 40 H 6.794023 5.116327 4.578774 4.582254 4.736415 41 H 3.860284 3.802169 2.722792 3.875185 3.838272 42 H 5.319196 6.093752 5.431267 6.189511 6.109928 43 H 4.867423 5.049417 4.694512 5.099546 5.380123 44 H 2.728882 1.090528 2.193458 2.811999 4.226494 45 H 3.310095 1.091126 2.181745 2.752679 4.187710 46 H 5.986668 4.210569 2.772101 2.166400 1.092386 47 H 6.772996 4.711737 3.507613 2.172392 1.092959 48 H 5.769037 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032219 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760014 2.451291 2.424686 25 C 4.148506 3.760413 2.481900 3.717278 1.402952 26 C 3.850549 6.217453 5.715871 10.202887 6.705506 27 C 4.868911 7.214644 6.516519 10.420479 7.309296 28 C 6.129237 8.515844 7.875814 11.752683 8.693910 29 C 6.577103 8.976992 8.524247 12.810472 9.495459 30 C 5.864675 8.201584 7.933834 12.642360 9.045034 31 C 4.513855 6.829837 6.574509 11.406907 7.713145 32 H 6.755939 7.922133 7.025853 8.792115 7.098728 33 H 5.677228 7.564790 7.155647 11.189751 8.006917 34 H 2.414120 4.133191 3.109911 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611602 2.942187 37 H 4.824487 2.746925 2.727942 4.584455 2.163159 38 H 6.862468 5.077767 4.648322 2.672958 3.409026 39 H 6.175171 5.882376 4.631258 2.673436 3.409732 40 H 3.766760 4.026795 2.681294 4.593474 2.152925 41 H 4.889417 7.110839 6.237093 9.648547 6.840817 42 H 7.644919 10.048517 9.604234 13.825683 10.568112 43 H 6.509877 8.765165 8.638855 13.542564 9.826033 44 H 3.360262 5.081023 4.953753 9.799817 6.063664 45 H 2.558334 3.871791 3.485464 8.044570 4.414991 46 H 2.756293 4.798093 4.169256 8.518658 5.050780 47 H 2.703064 4.532844 4.421250 9.433382 5.597161 48 H 3.435157 5.726939 5.397137 10.189866 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968306 9.000089 8.949855 7.850099 6.650129 27 C 8.627744 9.521515 9.269805 8.058649 6.990222 28 C 10.014043 10.905858 10.628789 9.396888 8.355514 29 C 10.780561 11.773505 11.623185 10.445112 9.320367 30 C 10.267456 11.363719 11.377371 10.291984 9.074175 31 C 8.911798 10.034674 10.111073 9.077001 7.824289 32 H 7.857767 8.289017 8.012356 7.262587 6.775668 33 H 9.011297 9.968462 10.027311 9.136194 8.088052 34 H 5.030842 5.921347 5.768618 4.661702 3.471575 35 H 6.797865 8.064042 8.383722 7.524548 6.151348 36 H 2.940022 4.261494 5.278809 5.290271 4.290408 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150553 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175346 8.952796 8.569356 7.307123 6.342403 42 H 11.859152 12.839650 12.659856 11.461989 10.360779 43 H 11.003034 12.152172 12.248666 11.208370 9.957004 44 H 7.009255 8.164452 8.485025 7.726644 6.497997 45 H 5.333796 6.431457 6.739753 6.042077 4.861286 46 H 6.415251 7.394215 7.256324 6.089862 4.862515 47 H 6.811416 7.960734 8.092710 7.110421 5.798604 48 H 7.818391 8.910809 8.889414 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396667 2.382790 2.726834 2.397688 1.386489 32 H 5.510017 5.415668 6.192564 6.978532 7.052491 33 H 3.027619 3.504123 3.871785 3.856807 3.417812 34 H 3.192661 3.612268 4.998908 5.878784 5.632190 35 H 2.761653 4.047871 5.008920 5.062018 4.101704 36 H 7.271856 8.290300 9.587220 10.018904 9.199182 37 H 8.272485 9.073940 10.447276 11.099677 10.461619 38 H 9.975699 10.540541 11.925854 12.764755 12.310667 39 H 8.076096 8.098282 9.380663 10.521409 10.511090 40 H 5.840857 6.068458 7.411640 8.423102 8.265760 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958906 4.029716 45 H 3.453155 4.465320 5.684103 6.108455 5.413438 46 H 3.330107 3.685638 4.786439 5.491672 5.258173 47 H 4.009355 4.749064 5.679867 6.002822 5.434004 48 H 2.665144 3.207546 3.967098 4.283927 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367494 0.000000 33 H 2.967402 4.162700 0.000000 34 H 4.428420 4.980539 4.932098 0.000000 35 H 2.821923 7.100080 4.716068 3.479359 0.000000 36 H 7.828970 8.726836 8.489347 5.173014 5.219205 37 H 9.082127 8.318453 9.186175 5.559764 6.815240 38 H 10.966859 9.037741 10.804977 6.943625 8.936745 39 H 9.374907 7.315677 9.416734 4.961809 8.060797 40 H 7.074140 6.428980 7.512127 2.703607 5.604227 41 H 3.371227 5.059679 4.087976 3.175958 4.531264 42 H 3.392060 7.736232 4.618918 6.934168 6.071241 43 H 2.137743 7.857232 3.942999 6.552920 4.572522 44 H 2.796421 5.163137 2.685921 3.641471 2.566116 45 H 4.096027 4.612443 3.793745 2.552435 3.055013 46 H 4.260371 7.308496 6.156640 2.616857 3.063773 47 H 4.433686 8.528816 6.746341 3.864069 2.517577 48 H 3.080087 7.765523 5.621151 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324878 0.000000 38 H 4.727038 2.462672 0.000000 39 H 6.304070 4.963808 4.307661 0.000000 40 H 4.757197 4.302147 4.962720 2.477870 0.000000 41 H 8.186048 8.732867 9.992842 7.244917 5.378745 42 H 11.087036 12.184203 13.835372 11.496082 9.443903 43 H 9.714273 11.113961 13.068392 11.479280 9.188713 44 H 5.967032 7.011905 8.965491 8.253142 6.074432 45 H 4.770635 5.427598 7.243581 6.627020 4.574477 46 H 5.814315 6.861344 8.425344 6.309372 3.968367 47 H 5.432841 7.012129 8.900833 7.515774 5.117360 48 H 6.732158 8.111854 9.907825 8.018687 5.635097 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955475 4.508711 0.000000 45 H 4.539954 7.164071 6.067122 1.773242 0.000000 46 H 3.523954 6.455656 6.093240 4.759036 4.400001 47 H 4.917072 6.926144 6.014926 4.912509 4.844435 48 H 3.562910 5.188881 4.586889 4.420657 4.745249 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969372011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425337599 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000008 0.000007 -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 3.22D-15 for 1872. 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 3.22D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2199 1151. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000288 -0.000003020 -0.000001908 2 9 -0.000000519 -0.000001521 -0.000001035 3 9 0.000002192 0.000002675 0.000001265 4 8 0.000000631 0.000000898 0.000000220 5 7 -0.000002114 0.000000920 0.000000904 6 7 -0.000002180 0.000001372 0.000001276 7 7 -0.000002758 0.000002334 0.000002040 8 7 0.000000187 -0.000000911 -0.000000776 9 7 0.000000044 0.000001920 0.000001141 10 6 -0.000002739 0.000002200 0.000002043 11 6 -0.000002409 0.000000817 0.000001088 12 6 -0.000001446 -0.000000427 0.000000073 13 6 0.000000054 0.000000048 -0.000000188 14 6 0.000000692 -0.000001418 -0.000000903 15 6 0.000002358 -0.000000989 -0.000001090 16 6 0.000000680 -0.000001668 -0.000001009 17 6 -0.000000445 -0.000002587 -0.000001556 18 6 0.000000192 -0.000001336 -0.000001005 19 6 0.000000137 0.000001284 0.000000878 20 6 0.000000017 -0.000000749 -0.000000458 21 6 -0.000000709 -0.000001102 -0.000000625 22 6 -0.000000613 -0.000000523 -0.000000186 23 6 0.000000014 0.000000660 0.000000374 24 6 0.000000768 0.000001080 0.000000574 25 6 0.000000712 0.000000369 0.000000103 26 6 0.000000619 0.000000125 0.000000140 27 6 0.000001173 0.000001283 0.000000654 28 6 0.000001378 0.000001663 0.000000850 29 6 0.000001174 0.000000925 0.000000339 30 6 0.000000472 -0.000000164 -0.000000163 31 6 0.000000152 -0.000000445 -0.000000338 32 1 -0.000002980 0.000003059 0.000002527 33 1 -0.000002284 0.000000741 0.000000878 34 1 0.000000531 0.000000381 0.000000204 35 1 0.000000355 -0.000002020 -0.000001319 36 1 -0.000000741 -0.000003215 -0.000001856 37 1 -0.000001346 -0.000001963 -0.000000978 38 1 -0.000001268 -0.000000780 -0.000000248 39 1 0.000001354 0.000001908 0.000000952 40 1 0.000001325 0.000000719 0.000000175 41 1 0.000001478 0.000001859 0.000000926 42 1 0.000001377 0.000001222 0.000000525 43 1 0.000000173 -0.000000750 -0.000000522 44 1 -0.000001795 -0.000001003 -0.000000241 45 1 -0.000001636 -0.000000616 -0.000000078 46 1 0.000002698 -0.000000408 -0.000000795 47 1 0.000002723 -0.000001918 -0.000001760 48 1 0.000002610 -0.000000928 -0.000001114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003215 RMS 0.000001354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000063 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 22 DE= 6.82D-12 DEPred=-9.91D-12 R=-6.88D-01 Trust test=-6.88D-01 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00234 0.00303 0.00355 0.00449 0.00751 Eigenvalues --- 0.00867 0.00993 0.01343 0.01546 0.01650 Eigenvalues --- 0.01805 0.01885 0.02045 0.02064 0.02124 Eigenvalues --- 0.02133 0.02148 0.02169 0.02176 0.02182 Eigenvalues --- 0.02195 0.02201 0.02208 0.02217 0.02225 Eigenvalues --- 0.02232 0.02241 0.02244 0.02280 0.02351 Eigenvalues --- 0.02476 0.02486 0.02541 0.03211 0.04645 Eigenvalues --- 0.04743 0.04898 0.05154 0.05511 0.05548 Eigenvalues --- 0.05636 0.05957 0.06194 0.06717 0.07011 Eigenvalues --- 0.07307 0.08451 0.08485 0.09431 0.12509 Eigenvalues --- 0.15033 0.15551 0.15764 0.15905 0.15995 Eigenvalues --- 0.15999 0.16001 0.16003 0.16008 0.16011 Eigenvalues --- 0.16030 0.16065 0.16168 0.16744 0.18306 Eigenvalues --- 0.19160 0.20255 0.20819 0.22001 0.22038 Eigenvalues --- 0.22520 0.22935 0.23351 0.23603 0.23892 Eigenvalues --- 0.24201 0.24727 0.24922 0.24980 0.25013 Eigenvalues --- 0.25156 0.25399 0.25556 0.25831 0.26592 Eigenvalues --- 0.27497 0.28540 0.29623 0.30050 0.30496 Eigenvalues --- 0.31627 0.33273 0.34439 0.34475 0.34576 Eigenvalues --- 0.34601 0.34732 0.34855 0.34967 0.35297 Eigenvalues --- 0.35362 0.35388 0.35418 0.35433 0.35447 Eigenvalues --- 0.35659 0.35907 0.35920 0.36484 0.36831 Eigenvalues --- 0.40702 0.41137 0.41717 0.42187 0.42300 Eigenvalues --- 0.43002 0.43735 0.45369 0.46215 0.46507 Eigenvalues --- 0.46719 0.46979 0.47096 0.47262 0.47390 Eigenvalues --- 0.47826 0.48048 0.49271 0.50181 0.52348 Eigenvalues --- 0.52639 0.54048 0.54284 0.56042 0.59465 Eigenvalues --- 0.64181 0.67394 1.26456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-5.83504596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34255173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 -0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84951 0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 -0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 -0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 -0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.094281D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995623 7.983382 6.705346 2 9 0 -2.015820 10.796395 2.824371 3 9 0 2.461908 9.478489 0.052742 4 8 0 1.049060 8.394234 4.505519 5 7 0 1.083588 11.158337 5.096600 6 7 0 2.107075 10.873406 5.928132 7 7 0 2.704440 12.485588 4.457006 8 7 0 -0.529293 7.361552 6.476197 9 7 0 3.815249 4.266440 11.913519 10 6 0 3.051373 11.696184 5.506333 11 6 0 1.457798 12.111882 4.225238 12 6 0 -0.144639 10.403716 5.144057 13 6 0 -0.084437 9.167520 4.203925 14 6 0 -1.387743 8.321471 4.371864 15 6 0 -1.376301 7.099210 3.446650 16 6 0 -1.519539 7.873713 5.799365 17 6 0 -2.201488 7.296343 8.061288 18 6 0 -0.888087 7.035863 7.764222 19 6 0 3.016504 4.738425 11.211704 20 6 0 0.111993 6.451375 8.664037 21 6 0 -0.089778 6.418171 10.052227 22 6 0 0.857425 5.854161 10.892027 23 6 0 2.034942 5.317659 10.349719 24 6 0 2.252418 5.352692 8.965000 25 6 0 1.295659 5.915998 8.134339 26 6 0 0.061837 9.644874 2.768033 27 6 0 1.202551 9.324513 2.032180 28 6 0 1.349010 9.801973 0.737669 29 6 0 0.392148 10.601093 0.127933 30 6 0 -0.751296 10.927089 0.851522 31 6 0 -0.895474 10.448480 2.144773 32 1 0 4.023669 11.731594 5.978929 33 1 0 0.798760 12.498486 3.461012 34 1 0 0.851648 7.943413 5.351500 35 1 0 -2.242825 8.955950 4.124741 36 1 0 -2.739602 7.103850 8.978919 37 1 0 -0.985788 6.852589 10.484247 38 1 0 0.697613 5.833791 11.965112 39 1 0 3.164679 4.936674 8.549749 40 1 0 1.455253 5.938350 7.061682 41 1 0 1.971918 8.707466 2.479585 42 1 0 0.541095 10.957474 -0.885617 43 1 0 -1.532117 11.548539 0.425906 44 1 0 -0.974358 11.057414 4.872956 45 1 0 -0.277740 10.078347 6.177002 46 1 0 -0.497675 6.482886 3.650285 47 1 0 -2.273082 6.493713 3.600655 48 1 0 -1.346264 7.412251 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892343 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622500 4.241477 4.795725 0.000000 5 N 5.413720 3.860098 5.492009 2.826806 0.000000 6 N 5.915558 5.161155 6.049125 3.047871 1.349132 7 N 7.603658 5.272544 5.338447 4.413820 2.190396 8 N 2.553814 5.229124 7.395235 2.727858 4.349742 9 N 9.344982 12.619599 13.025937 8.920143 10.071276 10 C 7.196436 5.803359 5.916696 3.989204 2.080706 11 C 6.559604 3.969755 5.035149 3.750537 1.344824 12 C 4.052623 3.006070 5.794103 2.422946 1.442306 13 C 4.016752 2.878653 4.879846 1.404900 2.474774 14 C 2.853896 2.985710 5.900282 2.441550 3.831518 15 C 3.744738 3.803340 5.649021 2.946298 5.024928 16 C 1.735412 4.199875 7.172929 2.922787 4.249577 17 C 1.715008 6.301598 9.520811 4.941146 5.873338 18 C 2.541795 6.309954 8.755331 4.027016 5.291362 19 C 8.184294 11.505243 12.136647 7.887248 9.074465 20 C 3.980050 7.583435 9.425494 4.684664 5.985491 21 C 4.700577 8.667201 10.764123 5.997312 6.957313 22 C 6.075184 9.887785 11.541241 6.875768 7.859543 23 C 6.759742 10.151654 11.114070 6.677720 7.912892 24 C 6.290350 9.249815 9.823158 5.530463 7.073627 25 C 4.973048 7.935989 8.908630 4.401227 6.062586 26 C 5.254622 2.376096 3.627787 2.357449 2.959184 27 C 6.423533 3.626557 2.351142 2.646957 3.573197 28 C 7.602387 4.082314 1.346221 4.033409 4.572794 29 C 7.848043 3.620391 2.355802 4.946213 5.047402 30 C 6.926014 2.346963 3.614025 4.796700 4.630438 31 C 5.593404 1.355755 4.073021 3.684327 3.624068 32 H 7.990447 6.877592 6.529570 4.707144 3.122692 33 H 6.731212 3.350266 4.847964 4.242467 2.133606 34 H 4.078725 4.769514 5.746846 0.978721 3.233343 35 H 2.858691 2.264891 6.244097 3.361104 4.106098 36 H 2.451174 7.213682 10.600531 6.002530 6.791763 37 H 4.426988 8.676881 11.295940 6.500959 7.200592 38 H 6.776863 10.749107 12.581778 7.894613 8.699208 39 H 7.115727 9.692979 9.660285 5.725938 7.413789 40 H 4.911154 7.321458 7.916513 3.567959 5.589987 41 H 6.561846 4.514926 2.593094 2.248152 3.693869 42 H 8.886863 4.508634 2.599507 5.991041 6.010122 43 H 7.367738 2.559751 4.514045 5.766746 5.367453 44 H 4.110090 2.312892 6.126614 3.364782 2.072522 45 H 3.472019 3.844041 6.735880 2.718546 2.046182 46 H 4.221923 4.646855 5.538509 2.603280 5.143156 47 H 3.518563 4.379711 6.626968 3.932860 5.938333 48 H 4.645931 3.475778 4.927474 3.337080 5.216350 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425374 6.386698 0.000000 9 N 9.077153 11.152931 7.617035 0.000000 10 C 1.321581 1.358163 5.705334 9.840561 0.000000 11 C 2.203459 1.321926 5.619696 11.234687 2.086501 12 C 2.430143 3.594924 3.343250 9.958538 3.466440 13 C 3.268893 4.341827 2.936433 9.933075 4.233640 14 C 4.598706 5.838928 2.467103 10.019529 5.690470 15 C 5.704053 6.832740 3.156644 10.327857 6.706620 16 C 4.708191 6.396351 1.304223 8.880048 5.965767 17 C 5.992449 7.999202 2.304994 7.760226 7.312929 18 C 5.202784 7.317338 1.376160 6.856218 6.506612 19 C 8.147465 10.283085 6.471359 1.163318 8.997937 20 C 5.569550 7.799463 2.454855 5.389543 6.791102 21 C 6.456271 8.713650 3.724396 4.831521 7.641296 22 C 7.169010 9.423204 4.867727 3.508992 8.243078 23 C 7.100842 9.303306 5.075132 2.592301 8.073233 24 C 6.302538 8.450121 4.238818 3.509437 7.269154 25 C 5.486496 7.659435 2.858236 4.832347 6.587829 26 C 3.959611 4.231505 4.394710 11.254135 4.543510 27 C 4.289019 4.257681 5.157692 11.403997 4.594856 28 C 5.353834 4.782515 6.512632 12.713145 5.406128 29 C 6.054539 5.257270 7.186386 13.811064 6.099007 30 C 5.826245 5.231686 6.663281 13.696180 6.059625 31 C 4.848677 4.738735 5.331459 12.483466 5.332396 32 H 2.100572 2.150610 6.330404 9.538937 1.081648 33 H 3.230983 2.150300 6.102717 12.178286 3.146632 34 H 3.239361 4.986412 1.873635 8.084748 4.352706 35 H 5.084337 6.086392 3.317776 10.925054 6.119330 36 H 6.856174 8.890916 3.348954 7.721971 8.166013 37 H 6.818428 9.037483 4.065943 5.637458 8.033599 38 H 7.989332 10.229634 5.828168 3.489828 9.034581 39 H 6.575423 8.599329 4.881094 3.491046 7.413919 40 H 5.105349 7.156195 2.511318 5.648468 6.174088 41 H 4.074560 4.326776 4.903106 10.588658 4.388491 42 H 6.991891 5.963121 8.262730 14.809048 6.906823 43 H 6.631290 5.922520 7.425802 14.614668 6.844042 44 H 3.262282 3.968155 4.053130 10.891611 4.125010 45 H 2.526143 4.200785 2.744772 9.134464 3.761673 46 H 5.590167 6.851041 2.959532 9.580969 6.574125 47 H 6.616996 7.836557 3.473138 10.541927 7.684212 48 H 6.029476 6.810230 4.157809 11.271601 6.880560 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741922 2.545061 1.562885 0.000000 15 C 5.810783 3.913815 2.553485 1.532995 0.000000 16 C 5.413362 2.953082 2.505770 1.501871 2.481056 17 C 7.162057 4.732507 4.781470 3.914705 4.691980 18 C 6.617670 4.331330 4.226764 3.662041 4.345549 19 C 10.276581 8.882830 8.851083 8.889264 9.228547 20 C 7.318160 5.298785 5.225766 4.916220 5.464050 21 C 8.292595 6.322792 6.462320 6.129746 6.764066 22 C 9.163274 7.398766 7.523042 7.323997 7.872314 23 C 9.165360 7.597201 7.555394 7.514812 7.903345 24 C 8.293577 6.771878 6.533119 6.569728 6.831553 25 C 7.327778 5.581743 5.284431 5.209910 5.523929 26 C 3.187206 2.502791 1.520213 2.534748 3.001528 27 C 3.555852 3.558565 2.529320 3.631781 3.688248 28 C 4.184573 4.691411 3.804238 4.784253 4.697960 29 C 4.495109 5.048624 4.346950 5.135722 5.138530 30 C 4.203069 4.366670 3.844397 4.425733 4.666688 31 C 3.554312 3.092162 2.557097 3.118723 3.625423 32 H 3.131093 4.453658 5.157679 6.595073 7.551894 33 H 1.080665 2.847930 3.525236 4.801864 5.820935 34 H 4.360277 2.662463 1.921359 2.473355 3.050392 35 H 4.864629 2.745435 2.170178 1.093068 2.158276 36 H 8.080596 5.685869 5.840309 4.953290 5.697772 37 H 8.532671 6.468049 6.753798 6.299239 7.052736 38 H 9.994896 8.253508 8.483006 8.258007 8.858138 39 H 8.549763 7.241469 6.880625 7.045291 7.165102 40 H 6.793962 5.116291 4.578751 4.582250 4.736428 41 H 3.860269 3.802169 2.722791 3.875182 3.838265 42 H 5.319196 6.093756 5.431267 6.189510 6.109923 43 H 4.867430 5.049422 4.694513 5.099549 5.380121 44 H 2.728887 1.090528 2.193459 2.812003 4.226498 45 H 3.310097 1.091126 2.181744 2.752680 4.187710 46 H 5.986655 4.210569 2.772100 2.166400 1.092386 47 H 6.772990 4.711739 3.507612 2.172392 1.092959 48 H 5.769028 4.233669 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532129 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217458 5.715873 10.202885 6.705507 27 C 4.868909 7.214644 6.516517 10.420474 7.309294 28 C 6.129235 8.515844 7.875812 11.752678 8.693908 29 C 6.577104 8.976995 8.524247 12.810468 9.495459 30 C 5.864678 8.201591 7.933838 12.642358 9.045036 31 C 4.513859 6.829845 6.574513 11.406907 7.713148 32 H 6.755934 7.922137 7.025846 8.792083 7.098714 33 H 5.677229 7.564808 7.155650 11.189734 8.006914 34 H 2.414119 4.133194 3.109913 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889412 7.110836 6.237089 9.648540 6.840812 42 H 7.644919 10.048520 9.604235 13.825678 10.568111 43 H 6.509882 8.765174 8.638861 13.542563 9.826036 44 H 3.360269 5.081039 4.953760 9.799812 6.063667 45 H 2.558336 3.871806 3.485470 8.044565 4.414993 46 H 2.756293 4.798087 4.169255 8.518664 5.050782 47 H 2.703063 4.532834 4.421248 9.433388 5.597161 48 H 3.435157 5.726934 5.397136 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968317 9.000097 8.949854 7.850088 6.650118 27 C 8.627751 9.521520 9.269801 8.058634 6.990206 28 C 10.014050 10.905863 10.628785 9.396873 8.355499 29 C 10.780571 11.773512 11.623182 10.445099 9.320354 30 C 10.267468 11.363728 11.377371 10.291974 9.074165 31 C 8.911810 10.034684 10.111073 9.076992 7.824280 32 H 7.857778 8.289020 8.012328 7.262530 6.775617 33 H 9.011317 9.968474 10.027298 9.136158 8.088018 34 H 5.030853 5.921356 5.768619 4.661693 3.471563 35 H 6.797868 8.064044 8.383722 7.524545 6.151345 36 H 2.940019 4.261492 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175351 8.952800 8.569350 7.307106 6.342385 42 H 11.859161 12.839657 12.659853 11.461975 10.360765 43 H 11.003048 12.152183 12.248667 11.208361 9.956996 44 H 7.009273 8.164465 8.485023 7.726627 6.497981 45 H 5.333815 6.431470 6.739749 6.042057 4.861265 46 H 6.415249 7.394215 7.256329 6.089872 4.862524 47 H 6.811409 7.960729 8.092715 7.110434 5.798617 48 H 7.818391 8.910810 8.889418 7.764967 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510025 5.415679 6.192580 6.978549 7.052505 33 H 3.027603 3.504100 3.871764 3.856793 3.417806 34 H 3.192659 3.612264 4.998904 5.878780 5.632189 35 H 2.761655 4.047872 5.008921 5.062021 4.101708 36 H 7.271861 8.290301 9.587221 10.018908 9.199190 37 H 8.272504 9.073956 10.447293 11.099696 10.461641 38 H 9.975712 10.540552 11.925865 12.764768 12.310682 39 H 8.076077 8.098258 9.380638 10.521386 10.511071 40 H 5.840835 6.068430 7.411613 8.423078 8.265740 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906604 4.958912 4.029723 45 H 3.453155 4.465320 5.684105 6.108458 5.413442 46 H 3.330103 3.685630 4.786430 5.491665 5.258168 47 H 4.009354 4.749059 5.679861 6.002818 5.434003 48 H 2.665142 3.207541 3.967091 4.283921 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367504 0.000000 33 H 2.967396 4.162700 0.000000 34 H 4.428419 4.980532 4.932082 0.000000 35 H 2.821928 7.100082 4.716072 3.479358 0.000000 36 H 7.828979 8.726843 8.489370 5.173018 5.219205 37 H 9.082148 8.318488 9.186218 5.559781 6.815246 38 H 10.966875 9.037761 10.805004 6.943638 8.936748 39 H 9.374890 7.315594 9.416678 4.961793 8.060792 40 H 7.074121 6.428904 7.512070 2.703579 5.604222 41 H 3.371227 5.059688 4.087950 3.175952 4.531263 42 H 3.392060 7.736251 4.618907 6.934164 6.071244 43 H 2.137743 7.857247 3.943000 6.552919 4.572527 44 H 2.796427 5.163136 2.685930 3.641470 2.566122 45 H 4.096031 4.612438 3.793749 2.552433 3.055013 46 H 4.260370 7.308493 6.156623 2.616857 3.063772 47 H 4.433687 8.528814 6.746333 3.864068 2.517577 48 H 3.080084 7.765526 5.621137 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324867 0.000000 38 H 4.727034 2.462672 0.000000 39 H 6.304076 4.963808 4.307661 0.000000 40 H 4.757205 4.302147 4.962719 2.477869 0.000000 41 H 8.186046 8.732881 9.992851 7.244890 5.378713 42 H 11.087041 12.184222 13.835385 11.496058 9.443879 43 H 9.714284 11.113984 13.068409 11.479263 9.188695 44 H 5.967050 7.011938 8.965512 8.253114 6.074401 45 H 4.770653 5.427633 7.243603 6.626988 4.574440 46 H 5.814307 6.861339 8.425342 6.309386 3.968384 47 H 5.432829 7.012115 8.900824 7.515793 5.117383 48 H 6.732152 8.111852 9.907825 8.018696 5.635106 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955481 4.508719 0.000000 45 H 4.539953 7.164074 6.067127 1.773242 0.000000 46 H 3.523944 6.455648 6.093237 4.759039 4.400001 47 H 4.917064 6.926138 6.014925 4.912514 4.844435 48 H 3.562905 5.188875 4.586885 4.420660 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969794036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425759622 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000012 -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 4.00D-15 for 2372. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2570 2484. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2372. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2925 2751. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000136 -0.000003036 -0.000001828 2 9 -0.000000320 -0.000001624 -0.000000837 3 9 0.000002228 0.000002690 0.000001253 4 8 0.000000701 0.000000652 0.000000430 5 7 -0.000002028 0.000000789 0.000000641 6 7 -0.000002096 0.000001507 0.000001530 7 7 -0.000002784 0.000002037 0.000001839 8 7 0.000000436 -0.000000808 -0.000000675 9 7 0.000000090 0.000001885 0.000001166 10 6 -0.000002715 0.000002261 0.000002025 11 6 -0.000002451 0.000001323 0.000001419 12 6 -0.000001515 -0.000000601 -0.000000122 13 6 0.000000213 -0.000000069 -0.000000205 14 6 0.000000795 -0.000001281 -0.000000952 15 6 0.000002295 -0.000001027 -0.000001071 16 6 0.000000228 -0.000001720 -0.000001259 17 6 -0.000000462 -0.000002478 -0.000001682 18 6 -0.000000065 -0.000001547 -0.000000767 19 6 0.000000008 0.000001366 0.000000780 20 6 0.000000031 -0.000000693 -0.000000372 21 6 -0.000000750 -0.000001106 -0.000000648 22 6 -0.000000479 -0.000000525 -0.000000218 23 6 -0.000000012 0.000000650 0.000000475 24 6 0.000000753 0.000001023 0.000000592 25 6 0.000000832 0.000000345 0.000000097 26 6 0.000000342 0.000000263 -0.000000003 27 6 0.000001345 0.000001306 0.000000463 28 6 0.000001299 0.000001645 0.000000948 29 6 0.000001198 0.000000959 0.000000291 30 6 0.000000566 -0.000000177 -0.000000232 31 6 -0.000000049 -0.000000502 -0.000000226 32 1 -0.000002998 0.000003058 0.000002520 33 1 -0.000002267 0.000000750 0.000000935 34 1 0.000000598 0.000000380 0.000000313 35 1 0.000000332 -0.000001894 -0.000001358 36 1 -0.000000625 -0.000003177 -0.000001919 37 1 -0.000001303 -0.000001927 -0.000000995 38 1 -0.000001258 -0.000000747 -0.000000264 39 1 0.000001336 0.000001868 0.000000946 40 1 0.000001300 0.000000664 0.000000155 41 1 0.000001431 0.000001908 0.000000901 42 1 0.000001372 0.000001229 0.000000535 43 1 0.000000153 -0.000000748 -0.000000509 44 1 -0.000001902 -0.000000972 -0.000000392 45 1 -0.000001711 -0.000000619 -0.000000034 46 1 0.000002716 -0.000000420 -0.000000804 47 1 0.000002719 -0.000001937 -0.000001771 48 1 0.000002608 -0.000000923 -0.000001110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003177 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000074 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 23 DE= -4.55D-13 DEPred=-1.09D-11 R= 4.16D-02 Trust test= 4.16D-02 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00246 0.00300 0.00355 0.00504 0.00682 Eigenvalues --- 0.00876 0.00983 0.01388 0.01524 0.01651 Eigenvalues --- 0.01805 0.01886 0.02044 0.02064 0.02124 Eigenvalues --- 0.02133 0.02152 0.02170 0.02179 0.02182 Eigenvalues --- 0.02195 0.02201 0.02209 0.02217 0.02227 Eigenvalues --- 0.02233 0.02241 0.02245 0.02286 0.02370 Eigenvalues --- 0.02475 0.02492 0.02534 0.03204 0.04651 Eigenvalues --- 0.04738 0.04910 0.05163 0.05469 0.05550 Eigenvalues --- 0.05637 0.05965 0.06216 0.06699 0.07015 Eigenvalues --- 0.07228 0.08451 0.08488 0.09397 0.12482 Eigenvalues --- 0.14824 0.15604 0.15788 0.15906 0.15994 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16021 0.16070 0.16175 0.16715 0.18316 Eigenvalues --- 0.19177 0.20452 0.20858 0.22029 0.22187 Eigenvalues --- 0.22653 0.22948 0.23338 0.23586 0.23892 Eigenvalues --- 0.24223 0.24725 0.24936 0.24984 0.25018 Eigenvalues --- 0.25191 0.25452 0.25525 0.25830 0.26494 Eigenvalues --- 0.27231 0.28558 0.29609 0.30045 0.30473 Eigenvalues --- 0.31475 0.33300 0.34429 0.34485 0.34581 Eigenvalues --- 0.34597 0.34733 0.34845 0.34951 0.35296 Eigenvalues --- 0.35361 0.35389 0.35423 0.35433 0.35450 Eigenvalues --- 0.35662 0.35907 0.35922 0.36475 0.36835 Eigenvalues --- 0.40812 0.41041 0.41735 0.42136 0.42313 Eigenvalues --- 0.42867 0.43675 0.45367 0.46259 0.46490 Eigenvalues --- 0.46779 0.46961 0.47083 0.47229 0.47467 Eigenvalues --- 0.47811 0.48055 0.49163 0.50177 0.52351 Eigenvalues --- 0.52774 0.54024 0.54304 0.55989 0.59429 Eigenvalues --- 0.63970 0.67359 1.26386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-8.06118580D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46365553D-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 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84951 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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=-1.466435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995615 7.983397 6.705349 2 9 0 -2.015820 10.796382 2.824372 3 9 0 2.461920 9.478507 0.052746 4 8 0 1.049066 8.394232 4.505522 5 7 0 1.083579 11.158342 5.096599 6 7 0 2.107071 10.873413 5.928125 7 7 0 2.704416 12.485612 4.457009 8 7 0 -0.529292 7.361543 6.476194 9 7 0 3.815239 4.266418 11.913516 10 6 0 3.051360 11.696202 5.506327 11 6 0 1.457776 12.111899 4.225246 12 6 0 -0.144643 10.403711 5.144055 13 6 0 -0.084433 9.167515 4.203924 14 6 0 -1.387737 8.321462 4.371860 15 6 0 -1.376290 7.099200 3.446649 16 6 0 -1.519536 7.873708 5.799362 17 6 0 -2.201480 7.296361 8.061292 18 6 0 -0.888084 7.035866 7.764223 19 6 0 3.016496 4.738408 11.211702 20 6 0 0.111994 6.451374 8.664038 21 6 0 -0.089761 6.418203 10.052230 22 6 0 0.857440 5.854188 10.892030 23 6 0 2.034937 5.317647 10.349718 24 6 0 2.252398 5.352647 8.964996 25 6 0 1.295642 5.915960 8.134335 26 6 0 0.061841 9.644871 2.768033 27 6 0 1.202559 9.324518 2.032181 28 6 0 1.349018 9.801982 0.737672 29 6 0 0.392152 10.601099 0.127936 30 6 0 -0.751295 10.927087 0.851524 31 6 0 -0.895473 10.448474 2.144773 32 1 0 4.023659 11.731616 5.978919 33 1 0 0.798730 12.498505 3.461026 34 1 0 0.851653 7.943409 5.351501 35 1 0 -2.242820 8.955939 4.124734 36 1 0 -2.739592 7.103878 8.978927 37 1 0 -0.985756 6.852651 10.484252 38 1 0 0.697641 5.833844 11.965118 39 1 0 3.164644 4.936600 8.549742 40 1 0 1.455222 5.938287 7.061675 41 1 0 1.971929 8.707475 2.479586 42 1 0 0.541100 10.957484 -0.885613 43 1 0 -1.532118 11.548534 0.425909 44 1 0 -0.974366 11.057403 4.872951 45 1 0 -0.277744 10.078342 6.177001 46 1 0 -0.497663 6.482878 3.650288 47 1 0 -2.273070 6.493702 3.600651 48 1 0 -1.346250 7.412239 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892327 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622496 4.241476 4.795729 0.000000 5 N 5.413702 3.860091 5.492005 2.826811 0.000000 6 N 5.915545 5.161148 6.049112 3.047870 1.349132 7 N 7.603639 5.272536 5.338447 4.413833 2.190396 8 N 2.553814 5.229120 7.395240 2.727858 4.349748 9 N 9.344981 12.619597 13.025944 8.920143 10.071293 10 C 7.196421 5.803351 5.916685 3.989210 2.080706 11 C 6.559583 3.969748 5.035158 3.750553 1.344824 12 C 4.052604 3.006065 5.794101 2.422947 1.442306 13 C 4.016746 2.878651 4.879847 1.404900 2.474775 14 C 2.853897 2.985705 5.900285 2.441551 3.831518 15 C 3.744749 3.803339 5.649030 2.946298 5.024930 16 C 1.735412 4.199867 7.172933 2.922787 4.249576 17 C 1.715008 6.301583 9.520813 4.941141 5.873322 18 C 2.541795 6.309945 8.755335 4.027014 5.291359 19 C 8.184293 11.505240 12.136655 7.887248 9.074481 20 C 3.980050 7.583429 9.425499 4.684662 5.985494 21 C 4.700578 8.667185 10.764117 5.997299 6.957293 22 C 6.075185 9.887771 11.541236 6.875757 7.859530 23 C 6.759742 10.151650 11.114077 6.677720 7.912904 24 C 6.290349 9.249821 9.823178 5.530475 7.073664 25 C 4.973046 7.935995 8.908649 4.401241 6.062621 26 C 5.254616 2.376095 3.627787 2.357451 2.959182 27 C 6.423532 3.626557 2.351142 2.646961 3.573195 28 C 7.602385 4.082314 1.346221 4.033413 4.572790 29 C 7.848038 3.620392 2.355802 4.946216 5.047396 30 C 6.926005 2.346963 3.614025 4.796701 4.630432 31 C 5.593393 1.355755 4.073021 3.684328 3.624063 32 H 7.990435 6.877583 6.529553 4.707147 3.122692 33 H 6.731187 3.350260 4.847985 4.242486 2.133606 34 H 4.078722 4.769512 5.746851 0.978721 3.233350 35 H 2.858690 2.264884 6.244096 3.361105 4.106096 36 H 2.451175 7.213666 10.600533 6.002524 6.791743 37 H 4.426989 8.676855 11.295924 6.500937 7.200550 38 H 6.776864 10.749088 12.581767 7.894597 8.699182 39 H 7.115726 9.692993 9.660315 5.725959 7.413845 40 H 4.911151 7.321473 7.916546 3.567990 5.590046 41 H 6.561848 4.514926 2.593094 2.248157 3.693869 42 H 8.886858 4.508634 2.599507 5.991045 6.010115 43 H 7.367726 2.559751 4.514045 5.766747 5.367445 44 H 4.110065 2.312885 6.126610 3.364782 2.072521 45 H 3.471998 3.844036 6.735878 2.718546 2.046183 46 H 4.221933 4.646854 5.538522 2.603280 5.143160 47 H 3.518581 4.379709 6.626977 3.932861 5.938334 48 H 4.645940 3.475780 4.927482 3.337079 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425383 6.386709 0.000000 9 N 9.077176 11.152962 7.617035 0.000000 10 C 1.321581 1.358163 5.705346 9.840593 0.000000 11 C 2.203459 1.321926 5.619705 11.234710 2.086501 12 C 2.430144 3.594924 3.343252 9.958545 3.466441 13 C 3.268891 4.341831 2.936434 9.933076 4.233640 14 C 4.598706 5.838931 2.467103 10.019527 5.690472 15 C 5.704052 6.832747 3.156640 10.327849 6.706623 16 C 4.708193 6.396353 1.304223 8.880048 5.965770 17 C 5.992439 7.999188 2.304994 7.760225 7.312919 18 C 5.202786 7.317339 1.376159 6.856217 6.506615 19 C 8.147486 10.283114 6.471358 1.163318 8.997967 20 C 5.569558 7.799472 2.454855 5.389542 6.791114 21 C 6.456254 8.713631 3.724394 4.831521 7.641279 22 C 7.169000 9.423195 4.867725 3.508992 8.243070 23 C 7.100861 9.303329 5.075132 2.592301 8.073258 24 C 6.302584 8.450174 4.238820 3.509436 7.269210 25 C 5.486540 7.659484 2.858238 4.832346 6.587880 26 C 3.959604 4.231507 4.394711 11.254138 4.543505 27 C 4.289009 4.257685 5.157696 11.404002 4.594850 28 C 5.353822 4.782514 6.512636 12.713151 5.406118 29 C 6.054527 5.257264 7.186388 13.811069 6.098994 30 C 5.826235 5.231678 6.663280 13.696182 6.059613 31 C 4.848669 4.738730 5.331457 12.483467 5.332388 32 H 2.100572 2.150610 6.330417 9.538976 1.081648 33 H 3.230984 2.150299 6.102725 12.178307 3.146632 34 H 3.239366 4.986427 1.873636 8.084748 4.352716 35 H 5.084336 6.086390 3.317777 10.925054 6.119328 36 H 6.856160 8.890895 3.348953 7.721969 8.165997 37 H 6.818387 9.037437 4.065938 5.637459 8.033556 38 H 7.989307 10.229607 5.828165 3.489828 9.034556 39 H 6.575491 8.599410 4.881097 3.491045 7.414002 40 H 5.105420 7.156272 2.511323 5.648467 6.174168 41 H 4.074551 4.326784 4.903112 10.588664 4.388487 42 H 6.991878 5.963113 8.262732 14.809053 6.906809 43 H 6.631280 5.922509 7.425800 14.614670 6.844029 44 H 3.262284 3.968152 4.053129 10.891618 4.125010 45 H 2.526147 4.200785 2.744775 9.134472 3.761676 46 H 5.590168 6.851052 2.959527 9.580958 6.574130 47 H 6.616996 7.836562 3.473134 10.541917 7.684215 48 H 6.029473 6.810235 4.157805 11.271593 6.880560 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323893 1.554238 0.000000 14 C 4.741925 2.545060 1.562885 0.000000 15 C 5.810791 3.913814 2.553485 1.532995 0.000000 16 C 5.413362 2.953078 2.505769 1.501871 2.481056 17 C 7.162040 4.732491 4.781464 3.914705 4.691987 18 C 6.617668 4.331323 4.226761 3.662040 4.345550 19 C 10.276602 8.882836 8.851084 8.889262 9.228540 20 C 7.318166 5.298783 5.225765 4.916219 5.464047 21 C 8.292575 6.322773 6.462308 6.129742 6.764068 22 C 9.163262 7.398753 7.523033 7.323994 7.872313 23 C 9.165377 7.597205 7.555395 7.514811 7.903338 24 C 8.293621 6.771900 6.533130 6.569729 6.831542 25 C 7.327819 5.581765 5.284444 5.209912 5.523919 26 C 3.187214 2.502790 1.520213 2.534749 3.001530 27 C 3.555863 3.558563 2.529321 3.631784 3.688255 28 C 4.184580 4.691409 3.804238 4.784255 4.697967 29 C 4.495110 5.048621 4.346950 5.135723 5.138536 30 C 4.203067 4.366666 3.844396 4.425732 4.666692 31 C 3.554311 3.092158 2.557097 3.118721 3.625424 32 H 3.131093 4.453658 5.157678 6.595074 7.551896 33 H 1.080665 2.847929 3.525247 4.801869 5.820946 34 H 4.360292 2.662466 1.921360 2.473356 3.050390 35 H 4.864627 2.745433 2.170178 1.093068 2.158276 36 H 8.080573 5.685850 5.840302 4.953290 5.697781 37 H 8.532626 6.468013 6.753777 6.299232 7.052741 38 H 9.994869 8.253485 8.482991 8.258003 8.858139 39 H 8.549830 7.241504 6.880645 7.045294 7.165087 40 H 6.794029 5.116331 4.578776 4.582254 4.736412 41 H 3.860283 3.802169 2.722792 3.875186 3.838272 42 H 5.319196 6.093752 5.431267 6.189511 6.109929 43 H 4.867423 5.049418 4.694512 5.099546 5.380124 44 H 2.728882 1.090528 2.193458 2.811999 4.226494 45 H 3.310095 1.091126 2.181745 2.752680 4.187710 46 H 5.986668 4.210569 2.772101 2.166400 1.092386 47 H 6.772996 4.711737 3.507613 2.172392 1.092959 48 H 5.769036 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226224 0.000000 21 C 4.716952 3.032219 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451260 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760014 2.451290 2.424686 25 C 4.148506 3.760413 2.481900 3.717278 1.402952 26 C 3.850549 6.217453 5.715871 10.202887 6.705506 27 C 4.868911 7.214644 6.516519 10.420479 7.309296 28 C 6.129237 8.515843 7.875814 11.752683 8.693910 29 C 6.577103 8.976991 8.524247 12.810472 9.495459 30 C 5.864675 8.201583 7.933834 12.642360 9.045034 31 C 4.513855 6.829836 6.574509 11.406908 7.713145 32 H 6.755938 7.922129 7.025852 8.792119 7.098728 33 H 5.677228 7.564788 7.155646 11.189752 8.006917 34 H 2.414119 4.133190 3.109911 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611602 2.942187 37 H 4.824487 2.746926 2.727942 4.584454 2.163159 38 H 6.862468 5.077767 4.648322 2.672958 3.409025 39 H 6.175171 5.882376 4.631258 2.673435 3.409732 40 H 3.766760 4.026794 2.681294 4.593474 2.152925 41 H 4.889417 7.110838 6.237093 9.648546 6.840817 42 H 7.644919 10.048516 9.604234 13.825683 10.568112 43 H 6.509877 8.765164 8.638855 13.542564 9.826033 44 H 3.360261 5.081020 4.953752 9.799818 6.063664 45 H 2.558333 3.871787 3.485463 8.044571 4.414991 46 H 2.756293 4.798094 4.169255 8.518654 5.050778 47 H 2.703065 4.532847 4.421250 9.433379 5.597160 48 H 3.435157 5.726940 5.397136 10.189864 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968306 9.000088 8.949856 7.850100 6.650131 27 C 8.627743 9.521514 9.269805 8.058650 6.990223 28 C 10.014042 10.905857 10.628789 9.396889 8.355516 29 C 10.780560 11.773504 11.623185 10.445113 9.320368 30 C 10.267456 11.363718 11.377371 10.291985 9.074176 31 C 8.911797 10.034673 10.111073 9.077002 7.824290 32 H 7.857764 8.289015 8.012359 7.262593 6.775674 33 H 9.011296 9.968461 10.027312 9.136198 8.088055 34 H 5.030841 5.921346 5.768618 4.661703 3.471576 35 H 6.797865 8.064042 8.383722 7.524548 6.151348 36 H 2.940023 4.261494 5.278809 5.290271 4.290408 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175345 8.952795 8.569356 7.307124 6.342405 42 H 11.859151 12.839649 12.659856 11.461990 10.360780 43 H 11.003034 12.152171 12.248666 11.208371 9.957006 44 H 7.009253 8.164452 8.485026 7.726647 6.498000 45 H 5.333794 6.431456 6.739754 6.042080 4.861289 46 H 6.415250 7.394213 7.256321 6.089858 4.862511 47 H 6.811417 7.960733 8.092708 7.110418 5.798601 48 H 7.818391 8.910808 8.889412 7.764957 6.488748 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510018 5.415669 6.192565 6.978533 7.052491 33 H 3.027618 3.504122 3.871784 3.856805 3.417811 34 H 3.192661 3.612269 4.998908 5.878784 5.632190 35 H 2.761653 4.047871 5.008920 5.062018 4.101704 36 H 7.271855 8.290300 9.587220 10.018903 9.199181 37 H 8.272484 9.073938 10.447274 11.099675 10.461618 38 H 9.975697 10.540540 11.925852 12.764753 12.310666 39 H 8.076098 8.098284 9.380665 10.521411 10.511092 40 H 5.840860 6.068461 7.411642 8.423104 8.265762 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976414 4.906601 4.958907 4.029717 45 H 3.453155 4.465319 5.684103 6.108455 5.413439 46 H 3.330107 3.685639 4.786440 5.491674 5.258174 47 H 4.009355 4.749065 5.679867 6.002823 5.434004 48 H 2.665144 3.207545 3.967098 4.283928 3.886534 31 32 33 34 35 31 C 0.000000 32 H 6.367495 0.000000 33 H 2.967402 4.162700 0.000000 34 H 4.428420 4.980541 4.932098 0.000000 35 H 2.821923 7.100081 4.716069 3.479359 0.000000 36 H 7.828969 8.726831 8.489343 5.173013 5.219205 37 H 9.082125 8.318447 9.186172 5.559762 6.815240 38 H 10.966858 9.037737 10.804975 6.943623 8.936745 39 H 9.374909 7.315687 9.416739 4.961811 8.060797 40 H 7.074142 6.428989 7.512131 2.703610 5.604228 41 H 3.371227 5.059680 4.087974 3.175958 4.531264 42 H 3.392060 7.736233 4.618917 6.934168 6.071241 43 H 2.137743 7.857233 3.942998 6.552920 4.572522 44 H 2.796422 5.163137 2.685922 3.641471 2.566116 45 H 4.096028 4.612442 3.793745 2.552435 3.055014 46 H 4.260372 7.308497 6.156640 2.616855 3.063773 47 H 4.433687 8.528816 6.746341 3.864068 2.517577 48 H 3.080087 7.765524 5.621151 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324879 0.000000 38 H 4.727039 2.462672 0.000000 39 H 6.304070 4.963808 4.307660 0.000000 40 H 4.757197 4.302147 4.962720 2.477870 0.000000 41 H 8.186048 8.732865 9.992841 7.244919 5.378747 42 H 11.087036 12.184202 13.835370 11.496084 9.443905 43 H 9.714272 11.113960 13.068391 11.479282 9.188715 44 H 5.967027 7.011902 8.965489 8.253146 6.074435 45 H 4.770631 5.427594 7.243579 6.627024 4.574482 46 H 5.814317 6.861343 8.425342 6.309368 3.968363 47 H 5.432845 7.012131 8.900833 7.515770 5.117356 48 H 6.732160 8.111854 9.907824 8.018684 5.635093 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955475 4.508712 0.000000 45 H 4.539954 7.164071 6.067123 1.773242 0.000000 46 H 3.523954 6.455658 6.093241 4.759036 4.400000 47 H 4.917071 6.926144 6.014926 4.912509 4.844435 48 H 3.562909 5.188882 4.586890 4.420658 4.745249 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969718291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425683868 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000011 0.000008 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3057 1693. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2199 1151. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000331 -0.000003021 -0.000001897 2 9 -0.000000512 -0.000001528 -0.000001033 3 9 0.000002204 0.000002666 0.000001258 4 8 0.000000638 0.000000852 0.000000200 5 7 -0.000002170 0.000000941 0.000000950 6 7 -0.000002214 0.000001381 0.000001210 7 7 -0.000002732 0.000002363 0.000002027 8 7 0.000000241 -0.000000917 -0.000000745 9 7 0.000000059 0.000001912 0.000001154 10 6 -0.000002711 0.000002200 0.000002065 11 6 -0.000002432 0.000000737 0.000001092 12 6 -0.000001388 -0.000000362 0.000000077 13 6 0.000000043 0.000000020 -0.000000162 14 6 0.000000710 -0.000001376 -0.000000936 15 6 0.000002341 -0.000001027 -0.000001116 16 6 0.000000676 -0.000001664 -0.000000991 17 6 -0.000000403 -0.000002585 -0.000001594 18 6 0.000000175 -0.000001347 -0.000000972 19 6 0.000000174 0.000001259 0.000000906 20 6 -0.000000000 -0.000000741 -0.000000496 21 6 -0.000000720 -0.000001101 -0.000000628 22 6 -0.000000687 -0.000000485 -0.000000169 23 6 0.000000038 0.000000647 0.000000391 24 6 0.000000767 0.000001087 0.000000500 25 6 0.000000704 0.000000383 0.000000095 26 6 0.000000627 0.000000128 0.000000125 27 6 0.000001151 0.000001279 0.000000685 28 6 0.000001371 0.000001673 0.000000854 29 6 0.000001173 0.000000923 0.000000338 30 6 0.000000458 -0.000000166 -0.000000152 31 6 0.000000160 -0.000000446 -0.000000324 32 1 -0.000002973 0.000003062 0.000002534 33 1 -0.000002282 0.000000752 0.000000886 34 1 0.000000541 0.000000396 0.000000195 35 1 0.000000350 -0.000002011 -0.000001312 36 1 -0.000000743 -0.000003210 -0.000001869 37 1 -0.000001338 -0.000001969 -0.000000980 38 1 -0.000001273 -0.000000781 -0.000000238 39 1 0.000001366 0.000001906 0.000000945 40 1 0.000001328 0.000000716 0.000000186 41 1 0.000001482 0.000001857 0.000000926 42 1 0.000001379 0.000001222 0.000000520 43 1 0.000000173 -0.000000749 -0.000000521 44 1 -0.000001790 -0.000001005 -0.000000247 45 1 -0.000001665 -0.000000624 -0.000000083 46 1 0.000002704 -0.000000406 -0.000000790 47 1 0.000002724 -0.000001915 -0.000001757 48 1 0.000002608 -0.000000926 -0.000001108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003210 RMS 0.000001354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000063 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 17 24 DE= -3.68D-11 DEPred=-1.47D-11 R= 2.51D+00 Trust test= 2.51D+00 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00233 0.00297 0.00347 0.00447 0.00734 Eigenvalues --- 0.00862 0.00976 0.01360 0.01554 0.01650 Eigenvalues --- 0.01806 0.01886 0.02044 0.02064 0.02124 Eigenvalues --- 0.02133 0.02149 0.02169 0.02177 0.02183 Eigenvalues --- 0.02195 0.02201 0.02209 0.02217 0.02226 Eigenvalues --- 0.02233 0.02241 0.02244 0.02285 0.02369 Eigenvalues --- 0.02477 0.02492 0.02544 0.03224 0.04656 Eigenvalues --- 0.04738 0.04898 0.05158 0.05500 0.05551 Eigenvalues --- 0.05637 0.05972 0.06263 0.06729 0.07049 Eigenvalues --- 0.07322 0.08450 0.08482 0.09404 0.12529 Eigenvalues --- 0.15081 0.15591 0.15768 0.15906 0.15993 Eigenvalues --- 0.15999 0.16001 0.16002 0.16006 0.16012 Eigenvalues --- 0.16019 0.16069 0.16188 0.16756 0.18327 Eigenvalues --- 0.19176 0.20321 0.20896 0.22028 0.22035 Eigenvalues --- 0.22548 0.22942 0.23366 0.23609 0.23909 Eigenvalues --- 0.24224 0.24729 0.24931 0.24986 0.25015 Eigenvalues --- 0.25172 0.25501 0.25580 0.25832 0.26604 Eigenvalues --- 0.27620 0.28491 0.29647 0.30056 0.30505 Eigenvalues --- 0.31493 0.33293 0.34431 0.34484 0.34533 Eigenvalues --- 0.34600 0.34722 0.34851 0.34964 0.35297 Eigenvalues --- 0.35361 0.35388 0.35418 0.35435 0.35449 Eigenvalues --- 0.35665 0.35910 0.35921 0.36479 0.36877 Eigenvalues --- 0.40744 0.41030 0.41744 0.42112 0.42301 Eigenvalues --- 0.42919 0.43733 0.45371 0.46215 0.46475 Eigenvalues --- 0.46683 0.46934 0.47088 0.47294 0.47502 Eigenvalues --- 0.47797 0.48125 0.49194 0.50266 0.52357 Eigenvalues --- 0.52698 0.53952 0.54236 0.55934 0.59441 Eigenvalues --- 0.64194 0.67386 1.26297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-6.13125931D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33330551D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 -0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84951 0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 -0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 -0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 -0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 -0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 -0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 -0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 -0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 -0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 -0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A61 2.09289 -0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 -0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A67 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A68 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 A69 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 -0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 -0.00000 0.00000 -0.00000 -0.00000 2.07060 A73 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 -0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 -0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A82 2.05433 -0.00000 0.00000 -0.00000 -0.00000 2.05433 A83 2.14549 -0.00000 0.00000 -0.00000 -0.00000 2.14549 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00001 -0.00001 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 0.00000 0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 0.00000 0.00000 -2.93627 D8 0.00856 0.00000 0.00000 0.00000 0.00000 0.00857 D9 3.06121 0.00000 0.00000 -0.00000 -0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D12 -3.05365 -0.00000 0.00000 -0.00000 -0.00000 -3.05365 D13 0.09598 0.00000 0.00000 0.00000 0.00000 0.09598 D14 -1.55612 0.00000 0.00000 -0.00001 -0.00001 -1.55613 D15 2.58756 0.00000 0.00000 -0.00001 -0.00001 2.58755 D16 0.53857 0.00000 0.00000 -0.00001 -0.00001 0.53855 D17 1.47770 -0.00000 0.00000 -0.00002 -0.00002 1.47768 D18 -0.66181 -0.00000 0.00000 -0.00002 -0.00002 -0.66183 D19 -2.71080 -0.00000 0.00000 -0.00002 -0.00002 -2.71082 D20 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 -0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D26 -0.00877 0.00000 0.00000 -0.00000 -0.00000 -0.00878 D27 3.13441 0.00000 0.00000 0.00001 0.00001 3.13441 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 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-3.10344 D102 0.03222 -0.00000 0.00000 -0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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=-1.284974D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983385 6.705347 2 9 0 -2.015821 10.796394 2.824371 3 9 0 2.461907 9.478489 0.052740 4 8 0 1.049061 8.394236 4.505519 5 7 0 1.083587 11.158337 5.096601 6 7 0 2.107071 10.873408 5.928137 7 7 0 2.704442 12.485586 4.457008 8 7 0 -0.529293 7.361552 6.476197 9 7 0 3.815249 4.266439 11.913518 10 6 0 3.051371 11.696184 5.506338 11 6 0 1.457801 12.111880 4.225238 12 6 0 -0.144640 10.403717 5.144057 13 6 0 -0.084437 9.167520 4.203924 14 6 0 -1.387743 8.321471 4.371864 15 6 0 -1.376300 7.099209 3.446650 16 6 0 -1.519539 7.873713 5.799365 17 6 0 -2.201487 7.296345 8.061288 18 6 0 -0.888086 7.035863 7.764222 19 6 0 3.016504 4.738425 11.211702 20 6 0 0.111993 6.451375 8.664037 21 6 0 -0.089778 6.418171 10.052226 22 6 0 0.857426 5.854161 10.892027 23 6 0 2.034942 5.317658 10.349718 24 6 0 2.252418 5.352691 8.964999 25 6 0 1.295660 5.915998 8.134338 26 6 0 0.061836 9.644874 2.768033 27 6 0 1.202550 9.324512 2.032179 28 6 0 1.349009 9.801972 0.737668 29 6 0 0.392147 10.601093 0.127932 30 6 0 -0.751297 10.927088 0.851522 31 6 0 -0.895475 10.448480 2.144773 32 1 0 4.023666 11.731595 5.978937 33 1 0 0.798765 12.498482 3.461009 34 1 0 0.851648 7.943414 5.351500 35 1 0 -2.242825 8.955949 4.124741 36 1 0 -2.739601 7.103854 8.978920 37 1 0 -0.985787 6.852589 10.484247 38 1 0 0.697614 5.833791 11.965112 39 1 0 3.164679 4.936674 8.549748 40 1 0 1.455253 5.938350 7.061681 41 1 0 1.971918 8.707466 2.479585 42 1 0 0.541094 10.957473 -0.885618 43 1 0 -1.532119 11.548538 0.425906 44 1 0 -0.974359 11.057415 4.872954 45 1 0 -0.277742 10.078348 6.177001 46 1 0 -0.497674 6.482886 3.650286 47 1 0 -2.273081 6.493712 3.600655 48 1 0 -1.346263 7.412250 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892342 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622500 4.241476 4.795725 0.000000 5 N 5.413718 3.860098 5.492011 2.826805 0.000000 6 N 5.915554 5.161156 6.049132 3.047872 1.349132 7 N 7.603655 5.272547 5.338449 4.413818 2.190396 8 N 2.553814 5.229124 7.395235 2.727858 4.349741 9 N 9.344982 12.619598 13.025937 8.920142 10.071275 10 C 7.196432 5.803361 5.916702 3.989204 2.080706 11 C 6.559603 3.969757 5.035148 3.750534 1.344824 12 C 4.052621 3.006069 5.794104 2.422946 1.442306 13 C 4.016752 2.878653 4.879846 1.404900 2.474774 14 C 2.853896 2.985710 5.900281 2.441551 3.831518 15 C 3.744739 3.803340 5.649021 2.946298 5.024928 16 C 1.735412 4.199874 7.172929 2.922787 4.249576 17 C 1.715008 6.301596 9.520810 4.941145 5.873335 18 C 2.541795 6.309953 8.755332 4.027016 5.291360 19 C 8.184294 11.505243 12.136648 7.887248 9.074465 20 C 3.980050 7.583435 9.425494 4.684663 5.985490 21 C 4.700577 8.667201 10.764124 5.997311 6.957312 22 C 6.075184 9.887784 11.541241 6.875768 7.859542 23 C 6.759742 10.151653 11.114070 6.677720 7.912891 24 C 6.290350 9.249815 9.823159 5.530463 7.073627 25 C 4.973048 7.935989 8.908630 4.401227 6.062585 26 C 5.254621 2.376096 3.627787 2.357450 2.959185 27 C 6.423533 3.626557 2.351142 2.646958 3.573198 28 C 7.602386 4.082314 1.346221 4.033410 4.572796 29 C 7.848042 3.620391 2.355802 4.946213 5.047403 30 C 6.926013 2.346963 3.614025 4.796700 4.630440 31 C 5.593403 1.355755 4.073021 3.684327 3.624069 32 H 7.990442 6.877593 6.529578 4.707145 3.122692 33 H 6.731212 3.350269 4.847958 4.242463 2.133606 34 H 4.078724 4.769513 5.746846 0.978721 3.233342 35 H 2.858691 2.264891 6.244096 3.361105 4.106098 36 H 2.451174 7.213680 10.600531 6.002529 6.791760 37 H 4.426988 8.676881 11.295941 6.500959 7.200591 38 H 6.776863 10.749107 12.581778 7.894613 8.699208 39 H 7.115727 9.692979 9.660285 5.725937 7.413789 40 H 4.911154 7.321458 7.916513 3.567959 5.589986 41 H 6.561846 4.514926 2.593094 2.248153 3.693870 42 H 8.886862 4.508634 2.599507 5.991042 6.010124 43 H 7.367737 2.559751 4.514045 5.766746 5.367454 44 H 4.110089 2.312891 6.126613 3.364782 2.072522 45 H 3.472016 3.844039 6.735880 2.718546 2.046182 46 H 4.221924 4.646855 5.538509 2.603280 5.143156 47 H 3.518565 4.379711 6.626968 3.932860 5.938333 48 H 4.645932 3.475779 4.927473 3.337081 5.216350 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425373 6.386696 0.000000 9 N 9.077152 11.152927 7.617035 0.000000 10 C 1.321581 1.358163 5.705333 9.840557 0.000000 11 C 2.203458 1.321926 5.619695 11.234685 2.086501 12 C 2.430143 3.594924 3.343250 9.958539 3.466440 13 C 3.268894 4.341826 2.936434 9.933075 4.233641 14 C 4.598706 5.838928 2.467103 10.019528 5.690470 15 C 5.704054 6.832740 3.156643 10.327856 6.706621 16 C 4.708190 6.396350 1.304223 8.880048 5.965766 17 C 5.992444 7.999199 2.304994 7.760226 7.312925 18 C 5.202781 7.317335 1.376160 6.856218 6.506609 19 C 8.147463 10.283082 6.471359 1.163318 8.997934 20 C 5.569548 7.799460 2.454855 5.389542 6.791099 21 C 6.456268 8.713647 3.724396 4.831520 7.641291 22 C 7.169007 9.423201 4.867727 3.508991 8.243074 23 C 7.100840 9.303302 5.075132 2.592300 8.073230 24 C 6.302537 8.450117 4.238818 3.509436 7.269151 25 C 5.486495 7.659432 2.858236 4.832346 6.587826 26 C 3.959614 4.231507 4.394710 11.254135 4.543513 27 C 4.289024 4.257682 5.157692 11.403997 4.594861 28 C 5.353839 4.782517 6.512633 12.713145 5.406134 29 C 6.054544 5.257274 7.186386 13.811064 6.099013 30 C 5.826248 5.231690 6.663280 13.696180 6.059629 31 C 4.848680 4.738738 5.331459 12.483466 5.332399 32 H 2.100572 2.150610 6.330402 9.538933 1.081648 33 H 3.230983 2.150300 6.102717 12.178285 3.146632 34 H 3.239362 4.986410 1.873635 8.084748 4.352705 35 H 5.084337 6.086393 3.317776 10.925054 6.119330 36 H 6.856169 8.890912 3.348954 7.721971 8.166008 37 H 6.818424 9.037480 4.065943 5.637458 8.033594 38 H 7.989329 10.229631 5.828168 3.489828 9.034577 39 H 6.575423 8.599325 4.881094 3.491046 7.413916 40 H 5.105349 7.156192 2.511318 5.648467 6.174086 41 H 4.074566 4.326775 4.903106 10.588658 4.388495 42 H 6.991896 5.963125 8.262730 14.809048 6.906829 43 H 6.631293 5.922524 7.425802 14.614668 6.844046 44 H 3.262282 3.968156 4.053131 10.891613 4.125010 45 H 2.526141 4.200785 2.744773 9.134466 3.761672 46 H 5.590169 6.851040 2.959532 9.580967 6.574125 47 H 6.616996 7.836556 3.473137 10.541925 7.684213 48 H 6.029477 6.810230 4.157808 11.271600 6.880561 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741921 2.545061 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413361 2.953082 2.505770 1.501871 2.481056 17 C 7.162056 4.732506 4.781470 3.914705 4.691980 18 C 6.617669 4.331330 4.226764 3.662041 4.345549 19 C 10.276579 8.882831 8.851083 8.889263 9.228546 20 C 7.318159 5.298785 5.225766 4.916220 5.464049 21 C 8.292594 6.322793 6.462320 6.129746 6.764066 22 C 9.163273 7.398767 7.523043 7.323997 7.872313 23 C 9.165358 7.597202 7.555394 7.514812 7.903344 24 C 8.293575 6.771879 6.533119 6.569727 6.831552 25 C 7.327776 5.581744 5.284431 5.209910 5.523927 26 C 3.187206 2.502791 1.520213 2.534748 3.001528 27 C 3.555851 3.558565 2.529320 3.631781 3.688248 28 C 4.184573 4.691411 3.804238 4.784252 4.697960 29 C 4.495110 5.048624 4.346950 5.135722 5.138530 30 C 4.203071 4.366670 3.844397 4.425733 4.666688 31 C 3.554313 3.092161 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157680 6.595073 7.551895 33 H 1.080665 2.847930 3.525234 4.801864 5.820933 34 H 4.360275 2.662464 1.921359 2.473355 3.050391 35 H 4.864630 2.745435 2.170177 1.093068 2.158276 36 H 8.080594 5.685868 5.840308 4.953290 5.697773 37 H 8.532670 6.468050 6.753798 6.299239 7.052736 38 H 9.994895 8.253509 8.483006 8.258007 8.858137 39 H 8.549760 7.241470 6.880625 7.045290 7.165100 40 H 6.793960 5.116292 4.578751 4.582249 4.736426 41 H 3.860266 3.802170 2.722791 3.875182 3.838264 42 H 5.319197 6.093756 5.431267 6.189510 6.109923 43 H 4.867432 5.049422 4.694513 5.099548 5.380122 44 H 2.728889 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752679 4.187710 46 H 5.986653 4.210569 2.772100 2.166400 1.092386 47 H 6.772989 4.711739 3.507612 2.172392 1.092959 48 H 5.769027 4.233669 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716842 1.403169 22 C 5.971914 4.410207 3.771789 2.451260 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532129 4.942849 3.760014 2.451290 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202885 6.705507 27 C 4.868909 7.214644 6.516517 10.420474 7.309294 28 C 6.129235 8.515844 7.875812 11.752678 8.693908 29 C 6.577103 8.976995 8.524247 12.810468 9.495459 30 C 5.864677 8.201590 7.933837 12.642358 9.045036 31 C 4.513859 6.829845 6.574513 11.406907 7.713148 32 H 6.755932 7.922131 7.025842 8.792078 7.098709 33 H 5.677229 7.564807 7.155650 11.189733 8.006914 34 H 2.414119 4.133193 3.109912 7.021433 3.707583 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175168 5.882379 4.631258 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889412 7.110836 6.237089 9.648540 6.840813 42 H 7.644918 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765173 8.638860 13.542563 9.826036 44 H 3.360269 5.081039 4.953761 9.799814 6.063668 45 H 2.558335 3.871804 3.485470 8.044566 4.414994 46 H 2.756293 4.798087 4.169254 8.518662 5.050781 47 H 2.703063 4.532835 4.421247 9.433386 5.597161 48 H 3.435157 5.726934 5.397136 10.189870 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968317 9.000097 8.949854 7.850088 6.650118 27 C 8.627751 9.521521 9.269801 8.058634 6.990206 28 C 10.014051 10.905864 10.628785 9.396873 8.355499 29 C 10.780571 11.773512 11.623182 10.445099 9.320354 30 C 10.267468 11.363728 11.377371 10.291974 9.074165 31 C 8.911810 10.034684 10.111073 9.076992 7.824280 32 H 7.857772 8.289014 8.012324 7.262527 6.775614 33 H 9.011317 9.968474 10.027297 9.136156 8.088017 34 H 5.030853 5.921355 5.768618 4.661692 3.471563 35 H 6.797868 8.064044 8.383722 7.524545 6.151345 36 H 2.940019 4.261492 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175351 8.952800 8.569350 7.307106 6.342386 42 H 11.859161 12.839657 12.659853 11.461975 10.360765 43 H 11.003048 12.152183 12.248667 11.208361 9.956996 44 H 7.009274 8.164467 8.485024 7.726629 6.497982 45 H 5.333816 6.431471 6.739750 6.042059 4.861267 46 H 6.415248 7.394214 7.256327 6.089871 4.862523 47 H 6.811409 7.960728 8.092713 7.110433 5.798615 48 H 7.818390 8.910810 8.889417 7.764966 6.488755 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510029 5.415685 6.192587 6.978556 7.052510 33 H 3.027600 3.504095 3.871759 3.856790 3.417805 34 H 3.192659 3.612265 4.998905 5.878781 5.632189 35 H 2.761654 4.047871 5.008921 5.062020 4.101708 36 H 7.271860 8.290301 9.587221 10.018908 9.199189 37 H 8.272505 9.073956 10.447293 11.099696 10.461641 38 H 9.975712 10.540553 11.925865 12.764768 12.310682 39 H 8.076077 8.098258 9.380638 10.521386 10.511071 40 H 5.840834 6.068430 7.411613 8.423078 8.265740 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976416 4.906604 4.958911 4.029722 45 H 3.453155 4.465320 5.684105 6.108458 5.413441 46 H 3.330103 3.685630 4.786430 5.491665 5.258169 47 H 4.009354 4.749058 5.679860 6.002817 5.434002 48 H 2.665142 3.207540 3.967091 4.283921 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367508 0.000000 33 H 2.967395 4.162700 0.000000 34 H 4.428419 4.980532 4.932079 0.000000 35 H 2.821927 7.100082 4.716073 3.479358 0.000000 36 H 7.828978 8.726836 8.489370 5.173017 5.219205 37 H 9.082148 8.318482 9.186219 5.559781 6.815247 38 H 10.966875 9.037754 10.805004 6.943637 8.936748 39 H 9.374890 7.315592 9.416675 4.961793 8.060792 40 H 7.074121 6.428902 7.512068 2.703579 5.604222 41 H 3.371227 5.059694 4.087944 3.175953 4.531262 42 H 3.392060 7.736259 4.618903 6.934165 6.071243 43 H 2.137743 7.857252 3.943001 6.552919 4.572527 44 H 2.796426 5.163136 2.685932 3.641471 2.566122 45 H 4.096030 4.612437 3.793750 2.552434 3.055012 46 H 4.260370 7.308494 6.156621 2.616857 3.063772 47 H 4.433687 8.528814 6.746332 3.864068 2.517577 48 H 3.080085 7.765528 5.621135 3.718297 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324867 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304076 4.963808 4.307661 0.000000 40 H 4.757205 4.302147 4.962719 2.477869 0.000000 41 H 8.186046 8.732881 9.992852 7.244890 5.378713 42 H 11.087040 12.184222 13.835385 11.496058 9.443879 43 H 9.714282 11.113984 13.068409 11.479263 9.188695 44 H 5.967050 7.011940 8.965514 8.253116 6.074402 45 H 4.770651 5.427634 7.243604 6.626990 4.574441 46 H 5.814308 6.861338 8.425341 6.309384 3.968382 47 H 5.432830 7.012115 8.900823 7.515791 5.117382 48 H 6.732152 8.111852 9.907824 8.018694 5.635105 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955480 4.508717 0.000000 45 H 4.539954 7.164074 6.067126 1.773242 0.000000 46 H 3.523944 6.455648 6.093237 4.759039 4.400001 47 H 4.917064 6.926138 6.014925 4.912515 4.844435 48 H 3.562904 5.188875 4.586885 4.420661 4.745249 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970277417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426243008 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000014 -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 3167. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2837 2430. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3167. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3335 927. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000189 -0.000003019 -0.000001888 2 9 -0.000000304 -0.000001618 -0.000000889 3 9 0.000002230 0.000002689 0.000001247 4 8 0.000000648 0.000000690 0.000000400 5 7 -0.000001950 0.000000843 0.000000638 6 7 -0.000002090 0.000001491 0.000001511 7 7 -0.000002870 0.000002105 0.000001737 8 7 0.000000337 -0.000000805 -0.000000606 9 7 0.000000064 0.000001901 0.000001147 10 6 -0.000002734 0.000002149 0.000002142 11 6 -0.000002489 0.000001303 0.000001394 12 6 -0.000001500 -0.000000586 -0.000000090 13 6 0.000000236 -0.000000082 -0.000000192 14 6 0.000000760 -0.000001283 -0.000000932 15 6 0.000002308 -0.000001041 -0.000001083 16 6 0.000000316 -0.000001730 -0.000001227 17 6 -0.000000400 -0.000002510 -0.000001651 18 6 0.000000033 -0.000001542 -0.000000851 19 6 0.000000173 0.000001264 0.000000918 20 6 0.000000008 -0.000000685 -0.000000387 21 6 -0.000000742 -0.000001102 -0.000000700 22 6 -0.000000571 -0.000000488 -0.000000181 23 6 -0.000000081 0.000000697 0.000000421 24 6 0.000000750 0.000001042 0.000000471 25 6 0.000000783 0.000000357 0.000000112 26 6 0.000000390 0.000000264 -0.000000017 27 6 0.000001319 0.000001304 0.000000495 28 6 0.000001331 0.000001619 0.000000960 29 6 0.000001184 0.000000968 0.000000279 30 6 0.000000538 -0.000000170 -0.000000210 31 6 -0.000000073 -0.000000494 -0.000000204 32 1 -0.000002971 0.000003067 0.000002524 33 1 -0.000002242 0.000000738 0.000000958 34 1 0.000000602 0.000000392 0.000000298 35 1 0.000000340 -0.000001911 -0.000001356 36 1 -0.000000650 -0.000003188 -0.000001891 37 1 -0.000001309 -0.000001939 -0.000000991 38 1 -0.000001251 -0.000000766 -0.000000245 39 1 0.000001362 0.000001870 0.000000958 40 1 0.000001309 0.000000673 0.000000177 41 1 0.000001430 0.000001908 0.000000898 42 1 0.000001376 0.000001229 0.000000525 43 1 0.000000157 -0.000000747 -0.000000513 44 1 -0.000001887 -0.000000993 -0.000000385 45 1 -0.000001712 -0.000000596 -0.000000043 46 1 0.000002709 -0.000000414 -0.000000804 47 1 0.000002718 -0.000001934 -0.000001769 48 1 0.000002606 -0.000000921 -0.000001106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003188 RMS 0.000001353 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 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 17 25 DE= 1.50D-11 DEPred=-1.28D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00243 0.00295 0.00348 0.00475 0.00694 Eigenvalues --- 0.00870 0.00971 0.01387 0.01535 0.01650 Eigenvalues --- 0.01805 0.01887 0.02043 0.02064 0.02124 Eigenvalues --- 0.02133 0.02152 0.02170 0.02179 0.02184 Eigenvalues --- 0.02195 0.02201 0.02210 0.02217 0.02227 Eigenvalues --- 0.02233 0.02241 0.02244 0.02288 0.02388 Eigenvalues --- 0.02475 0.02499 0.02536 0.03218 0.04661 Eigenvalues --- 0.04741 0.04897 0.05165 0.05470 0.05552 Eigenvalues --- 0.05637 0.05975 0.06256 0.06706 0.07072 Eigenvalues --- 0.07266 0.08458 0.08488 0.09378 0.12508 Eigenvalues --- 0.14865 0.15629 0.15791 0.15909 0.15993 Eigenvalues --- 0.15999 0.16001 0.16002 0.16006 0.16011 Eigenvalues --- 0.16016 0.16078 0.16186 0.16724 0.18342 Eigenvalues --- 0.19194 0.20423 0.20938 0.22027 0.22163 Eigenvalues --- 0.22627 0.22948 0.23356 0.23604 0.23910 Eigenvalues --- 0.24236 0.24731 0.24941 0.24986 0.25014 Eigenvalues --- 0.25182 0.25554 0.25577 0.25836 0.26550 Eigenvalues --- 0.27362 0.28517 0.29630 0.30070 0.30479 Eigenvalues --- 0.31402 0.33320 0.34426 0.34488 0.34537 Eigenvalues --- 0.34602 0.34730 0.34848 0.34953 0.35297 Eigenvalues --- 0.35360 0.35389 0.35418 0.35435 0.35451 Eigenvalues --- 0.35666 0.35909 0.35923 0.36477 0.36884 Eigenvalues --- 0.40866 0.41045 0.41749 0.42107 0.42309 Eigenvalues --- 0.42854 0.43677 0.45370 0.46278 0.46430 Eigenvalues --- 0.46717 0.46916 0.47086 0.47266 0.47543 Eigenvalues --- 0.47805 0.48147 0.49180 0.50260 0.52359 Eigenvalues --- 0.52824 0.53969 0.54320 0.55913 0.59461 Eigenvalues --- 0.64011 0.67340 1.26263 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.43413162D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.42545135D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 -0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 -0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 -0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.887313D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995617 7.983395 6.705349 2 9 0 -2.015820 10.796385 2.824372 3 9 0 2.461917 9.478502 0.052744 4 8 0 1.049065 8.394233 4.505521 5 7 0 1.083581 11.158341 5.096598 6 7 0 2.107073 10.873412 5.928125 7 7 0 2.704422 12.485605 4.457006 8 7 0 -0.529292 7.361546 6.476196 9 7 0 3.815241 4.266423 11.913517 10 6 0 3.051364 11.696197 5.506326 11 6 0 1.457781 12.111896 4.225243 12 6 0 -0.144642 10.403713 5.144055 13 6 0 -0.084433 9.167516 4.203924 14 6 0 -1.387739 8.321465 4.371862 15 6 0 -1.376293 7.099203 3.446650 16 6 0 -1.519536 7.873710 5.799363 17 6 0 -2.201482 7.296357 8.061291 18 6 0 -0.888084 7.035865 7.764223 19 6 0 3.016497 4.738412 11.211703 20 6 0 0.111994 6.451374 8.664038 21 6 0 -0.089767 6.418191 10.052229 22 6 0 0.857434 5.854178 10.892030 23 6 0 2.034938 5.317650 10.349718 24 6 0 2.252404 5.352661 8.964997 25 6 0 1.295648 5.915972 8.134337 26 6 0 0.061840 9.644871 2.768033 27 6 0 1.202557 9.324516 2.032180 28 6 0 1.349016 9.801980 0.737671 29 6 0 0.392151 10.601098 0.127935 30 6 0 -0.751295 10.927087 0.851524 31 6 0 -0.895473 10.448475 2.144773 32 1 0 4.023663 11.731610 5.978918 33 1 0 0.798737 12.498502 3.461022 34 1 0 0.851652 7.943410 5.351501 35 1 0 -2.242821 8.955942 4.124736 36 1 0 -2.739594 7.103872 8.978925 37 1 0 -0.985767 6.852629 10.484251 38 1 0 0.697631 5.833824 11.965116 39 1 0 3.164655 4.936624 8.549745 40 1 0 1.455233 5.938308 7.061678 41 1 0 1.971926 8.707472 2.479586 42 1 0 0.541099 10.957481 -0.885614 43 1 0 -1.532118 11.548535 0.425908 44 1 0 -0.974364 11.057406 4.872951 45 1 0 -0.277743 10.078345 6.177001 46 1 0 -0.497666 6.482881 3.650288 47 1 0 -2.273073 6.493705 3.600653 48 1 0 -1.346253 7.412242 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892331 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622497 4.241476 4.795729 0.000000 5 N 5.413707 3.860092 5.492006 2.826811 0.000000 6 N 5.915549 5.161149 6.049114 3.047870 1.349132 7 N 7.603644 5.272537 5.338445 4.413829 2.190396 8 N 2.553814 5.229121 7.395239 2.727858 4.349748 9 N 9.344982 12.619597 13.025943 8.920143 10.071290 10 C 7.196425 5.803352 5.916686 3.989208 2.080706 11 C 6.559588 3.969749 5.035155 3.750549 1.344824 12 C 4.052609 3.006066 5.794101 2.422946 1.442306 13 C 4.016748 2.878651 4.879847 1.404900 2.474775 14 C 2.853897 2.985706 5.900284 2.441551 3.831518 15 C 3.744746 3.803339 5.649028 2.946298 5.024930 16 C 1.735412 4.199869 7.172932 2.922787 4.249577 17 C 1.715008 6.301587 9.520813 4.941142 5.873327 18 C 2.541795 6.309947 8.755335 4.027015 5.291361 19 C 8.184293 11.505241 12.136654 7.887248 9.074479 20 C 3.980050 7.583430 9.425498 4.684663 5.985495 21 C 4.700578 8.667190 10.764120 5.997303 6.957301 22 C 6.075184 9.887775 11.541239 6.875761 7.859537 23 C 6.759742 10.151651 11.114076 6.677720 7.912903 24 C 6.290349 9.249819 9.823172 5.530471 7.073654 25 C 4.973047 7.935992 8.908644 4.401236 6.062612 26 C 5.254618 2.376095 3.627787 2.357451 2.959183 27 C 6.423533 3.626557 2.351142 2.646961 3.573196 28 C 7.602385 4.082313 1.346221 4.033412 4.572791 29 C 7.848039 3.620392 2.355802 4.946216 5.047397 30 C 6.926007 2.346963 3.614025 4.796701 4.630433 31 C 5.593396 1.355755 4.073021 3.684327 3.624064 32 H 7.990439 6.877584 6.529554 4.707146 3.122692 33 H 6.731193 3.350262 4.847981 4.242483 2.133606 34 H 4.078723 4.769512 5.746850 0.978721 3.233350 35 H 2.858691 2.264885 6.244097 3.361105 4.106096 36 H 2.451175 7.213670 10.600533 6.002526 6.791749 37 H 4.426989 8.676864 11.295931 6.500945 7.200566 38 H 6.776864 10.749094 12.581772 7.894603 8.699194 39 H 7.115726 9.692988 9.660306 5.725952 7.413829 40 H 4.911152 7.321467 7.916536 3.567979 5.590028 41 H 6.561848 4.514926 2.593094 2.248156 3.693870 42 H 8.886859 4.508634 2.599507 5.991044 6.010116 43 H 7.367729 2.559751 4.514045 5.766747 5.367446 44 H 4.110072 2.312885 6.126610 3.364782 2.072521 45 H 3.472003 3.844036 6.735879 2.718546 2.046183 46 H 4.221931 4.646854 5.538520 2.603280 5.143159 47 H 3.518577 4.379709 6.626975 3.932860 5.938334 48 H 4.645938 3.475779 4.927480 3.337080 5.216350 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425382 6.386707 0.000000 9 N 9.077173 11.152957 7.617035 0.000000 10 C 1.321581 1.358163 5.705344 9.840587 0.000000 11 C 2.203459 1.321926 5.619704 11.234706 2.086501 12 C 2.430144 3.594924 3.343252 9.958545 3.466440 13 C 3.268891 4.341829 2.936434 9.933076 4.233639 14 C 4.598706 5.838930 2.467103 10.019527 5.690471 15 C 5.704052 6.832744 3.156641 10.327851 6.706621 16 C 4.708193 6.396353 1.304223 8.880048 5.965770 17 C 5.992442 7.999192 2.304994 7.760226 7.312922 18 C 5.202786 7.317340 1.376159 6.856218 6.506616 19 C 8.147482 10.283109 6.471359 1.163318 8.997961 20 C 5.569558 7.799471 2.454855 5.389542 6.791112 21 C 6.456263 8.713640 3.724394 4.831521 7.641288 22 C 7.169007 9.423202 4.867726 3.508992 8.243077 23 C 7.100858 9.303325 5.075132 2.592301 8.073254 24 C 6.302571 8.450160 4.238819 3.509436 7.269194 25 C 5.486528 7.659470 2.858237 4.832346 6.587866 26 C 3.959605 4.231506 4.394711 11.254137 4.543505 27 C 4.289011 4.257683 5.157696 11.404001 4.594850 28 C 5.353824 4.782512 6.512635 12.713150 5.406118 29 C 6.054529 5.257264 7.186388 13.811068 6.098996 30 C 5.826236 5.231679 6.663280 13.696182 6.059615 31 C 4.848670 4.738731 5.331458 12.483467 5.332389 32 H 2.100572 2.150610 6.330415 9.538969 1.081648 33 H 3.230984 2.150299 6.102724 12.178304 3.146632 34 H 3.239365 4.986423 1.873636 8.084748 4.352713 35 H 5.084336 6.086390 3.317777 10.925054 6.119328 36 H 6.856165 8.890902 3.348953 7.721969 8.166002 37 H 6.818404 9.037455 4.065940 5.637459 8.033574 38 H 7.989320 10.229620 5.828166 3.489829 9.034569 39 H 6.575471 8.599386 4.881096 3.491045 7.413977 40 H 5.105398 7.156249 2.511321 5.648467 6.174143 41 H 4.074553 4.326781 4.903111 10.588663 4.388487 42 H 6.991880 5.963114 8.262732 14.809052 6.906811 43 H 6.631281 5.922510 7.425801 14.614670 6.844031 44 H 3.262284 3.968153 4.053130 10.891618 4.125010 45 H 2.526146 4.200785 2.744775 9.134472 3.761676 46 H 5.590167 6.851049 2.959528 9.580960 6.574128 47 H 6.616996 7.836560 3.473134 10.541919 7.684214 48 H 6.029473 6.810232 4.157806 11.271594 6.880558 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741924 2.545060 1.562885 0.000000 15 C 5.810789 3.913814 2.553485 1.532995 0.000000 16 C 5.413362 2.953079 2.505770 1.501871 2.481056 17 C 7.162045 4.732496 4.781466 3.914705 4.691985 18 C 6.617670 4.331326 4.226763 3.662040 4.345549 19 C 10.276599 8.882836 8.851084 8.889262 9.228541 20 C 7.318166 5.298785 5.225766 4.916220 5.464047 21 C 8.292584 6.322781 6.462313 6.129743 6.764066 22 C 9.163269 7.398759 7.523037 7.323995 7.872312 23 C 9.165374 7.597206 7.555395 7.514811 7.903340 24 C 8.293609 6.771894 6.533127 6.569728 6.831545 25 C 7.327808 5.581759 5.284440 5.209911 5.523921 26 C 3.187212 2.502790 1.520213 2.534748 3.001529 27 C 3.555861 3.558563 2.529321 3.631783 3.688253 28 C 4.184578 4.691409 3.804238 4.784254 4.697965 29 C 4.495110 5.048621 4.346950 5.135723 5.138534 30 C 4.203067 4.366667 3.844396 4.425732 4.666691 31 C 3.554311 3.092159 2.557097 3.118721 3.625424 32 H 3.131093 4.453658 5.157678 6.595073 7.551894 33 H 1.080665 2.847930 3.525246 4.801868 5.820944 34 H 4.360289 2.662466 1.921360 2.473356 3.050391 35 H 4.864627 2.745434 2.170178 1.093068 2.158276 36 H 8.080579 5.685856 5.840304 4.953290 5.697779 37 H 8.532643 6.468027 6.753785 6.299235 7.052739 38 H 9.994881 8.253495 8.482996 8.258004 8.858138 39 H 8.549811 7.241493 6.880638 7.045292 7.165091 40 H 6.794009 5.116318 4.578768 4.582252 4.736416 41 H 3.860280 3.802169 2.722792 3.875185 3.838270 42 H 5.319195 6.093752 5.431267 6.189511 6.109928 43 H 4.867424 5.049418 4.694512 5.099547 5.380123 44 H 2.728883 1.090528 2.193458 2.812000 4.226494 45 H 3.310095 1.091126 2.181745 2.752680 4.187710 46 H 5.986665 4.210569 2.772101 2.166400 1.092386 47 H 6.772994 4.711738 3.507613 2.172392 1.092959 48 H 5.769034 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760014 2.451290 2.424686 25 C 4.148506 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217454 5.715872 10.202887 6.705506 27 C 4.868911 7.214644 6.516519 10.420478 7.309296 28 C 6.129237 8.515844 7.875814 11.752682 8.693910 29 C 6.577104 8.976992 8.524247 12.810472 9.495460 30 C 5.864676 8.201585 7.933835 12.642360 9.045035 31 C 4.513856 6.829839 6.574510 11.406908 7.713146 32 H 6.755938 7.922132 7.025852 8.792112 7.098726 33 H 5.677229 7.564793 7.155648 11.189750 8.006918 34 H 2.414119 4.133191 3.109911 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824488 2.746924 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409025 39 H 6.175170 5.882377 4.631258 2.673435 3.409732 40 H 3.766759 4.026796 2.681294 4.593474 2.152925 41 H 4.889416 7.110838 6.237093 9.648545 6.840817 42 H 7.644919 10.048517 9.604235 13.825682 10.568112 43 H 6.509878 8.765166 8.638856 13.542564 9.826034 44 H 3.360264 5.081026 4.953755 9.799818 6.063666 45 H 2.558334 3.871793 3.485466 8.044571 4.414993 46 H 2.756293 4.798092 4.169254 8.518656 5.050779 47 H 2.703064 4.532843 4.421249 9.433381 5.597160 48 H 3.435157 5.726938 5.397136 10.189865 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968310 9.000092 8.949856 7.850096 6.650127 27 C 8.627746 9.521517 9.269804 8.058645 6.990218 28 C 10.014045 10.905860 10.628789 9.396885 8.355511 29 C 10.780564 11.773507 11.623185 10.445109 9.320363 30 C 10.267460 11.363722 11.377371 10.291982 9.074172 31 C 8.911801 10.034677 10.111073 9.076999 7.824287 32 H 7.857773 8.289022 8.012353 7.262576 6.775658 33 H 9.011305 9.968468 10.027311 9.136188 8.088045 34 H 5.030845 5.921349 5.768618 4.661699 3.471572 35 H 6.797866 8.064043 8.383722 7.524547 6.151347 36 H 2.940021 4.261493 5.278809 5.290272 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175348 8.952798 8.569355 7.307119 6.342399 42 H 11.859155 12.839652 12.659856 11.461986 10.360775 43 H 11.003038 12.152175 12.248666 11.208368 9.957002 44 H 7.009261 8.164458 8.485027 7.726641 6.497994 45 H 5.333803 6.431463 6.739754 6.042074 4.861283 46 H 6.415249 7.394213 7.256322 6.089862 4.862515 47 H 6.811413 7.960731 8.092709 7.110422 5.798605 48 H 7.818390 8.910808 8.889413 7.764959 6.488749 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510019 5.415670 6.192566 6.978535 7.052493 33 H 3.027616 3.504118 3.871780 3.856803 3.417810 34 H 3.192661 3.612268 4.998908 5.878783 5.632190 35 H 2.761653 4.047871 5.008920 5.062019 4.101705 36 H 7.271857 8.290300 9.587220 10.018905 9.199183 37 H 8.272491 9.073945 10.447281 11.099683 10.461626 38 H 9.975703 10.540545 11.925857 12.764759 12.310672 39 H 8.076091 8.098276 9.380657 10.521403 10.511085 40 H 5.840851 6.068451 7.411633 8.423096 8.265754 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958907 4.029717 45 H 3.453155 4.465320 5.684103 6.108455 5.413439 46 H 3.330106 3.685637 4.786438 5.491672 5.258173 47 H 4.009355 4.749063 5.679866 6.002822 5.434004 48 H 2.665143 3.207544 3.967096 4.283927 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367496 0.000000 33 H 2.967401 4.162700 0.000000 34 H 4.428420 4.980538 4.932096 0.000000 35 H 2.821924 7.100080 4.716070 3.479359 0.000000 36 H 7.828971 8.726835 8.489350 5.173015 5.219205 37 H 9.082133 8.318465 9.186189 5.559769 6.815243 38 H 10.966864 9.037751 10.804987 6.943628 8.936746 39 H 9.374903 7.315660 9.416722 4.961805 8.060795 40 H 7.074134 6.428962 7.512113 2.703599 5.604225 41 H 3.371227 5.059680 4.087970 3.175957 4.531264 42 H 3.392060 7.736235 4.618914 6.934167 6.071242 43 H 2.137743 7.857235 3.942999 6.552919 4.572523 44 H 2.796422 5.163138 2.685924 3.641471 2.566117 45 H 4.096028 4.612442 3.793745 2.552436 3.055014 46 H 4.260371 7.308495 6.156637 2.616855 3.063773 47 H 4.433686 8.528815 6.746339 3.864068 2.517577 48 H 3.080086 7.765523 5.621148 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727036 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757200 4.302147 4.962719 2.477870 0.000000 41 H 8.186048 8.732872 9.992846 7.244910 5.378737 42 H 11.087037 12.184209 13.835376 11.496076 9.443897 43 H 9.714275 11.113968 13.068398 11.479276 9.188708 44 H 5.967034 7.011916 8.965499 8.253137 6.074424 45 H 4.770638 5.427609 7.243589 6.627014 4.574469 46 H 5.814314 6.861341 8.425341 6.309372 3.968369 47 H 5.432841 7.012125 8.900829 7.515776 5.117364 48 H 6.732158 8.111853 9.907823 8.018686 5.635097 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955475 4.508712 0.000000 45 H 4.539954 7.164071 6.067123 1.773242 0.000000 46 H 3.523952 6.455656 6.093240 4.759036 4.400001 47 H 4.917070 6.926143 6.014926 4.912510 4.844435 48 H 3.562908 5.188881 4.586889 4.420657 4.745249 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969739663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425705228 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000008 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 2.89D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2255 855. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000247 -0.000003045 -0.000001867 2 9 -0.000000577 -0.000001520 -0.000000960 3 9 0.000002126 0.000002689 0.000001315 4 8 0.000000634 0.000000813 0.000000269 5 7 -0.000002205 0.000000750 0.000000990 6 7 -0.000002243 0.000001375 0.000001224 7 7 -0.000002729 0.000002287 0.000002104 8 7 0.000000426 -0.000000937 -0.000000742 9 7 0.000000076 0.000001899 0.000001173 10 6 -0.000002714 0.000002332 0.000001939 11 6 -0.000002279 0.000000900 0.000001083 12 6 -0.000001398 -0.000000304 0.000000112 13 6 0.000000088 -0.000000083 -0.000000107 14 6 0.000000739 -0.000001317 -0.000000972 15 6 0.000002313 -0.000001098 -0.000001160 16 6 0.000000478 -0.000001607 -0.000001066 17 6 -0.000000427 -0.000002586 -0.000001576 18 6 0.000000022 -0.000001347 -0.000000923 19 6 0.000000118 0.000001295 0.000000854 20 6 0.000000016 -0.000000741 -0.000000474 21 6 -0.000000720 -0.000001121 -0.000000562 22 6 -0.000000722 -0.000000459 -0.000000156 23 6 0.000000074 0.000000626 0.000000390 24 6 0.000000794 0.000001058 0.000000519 25 6 0.000000746 0.000000384 0.000000080 26 6 0.000000592 0.000000164 0.000000106 27 6 0.000001142 0.000001291 0.000000655 28 6 0.000001472 0.000001670 0.000000738 29 6 0.000001133 0.000000913 0.000000400 30 6 0.000000468 -0.000000163 -0.000000190 31 6 0.000000247 -0.000000466 -0.000000396 32 1 -0.000003018 0.000003043 0.000002530 33 1 -0.000002313 0.000000738 0.000000867 34 1 0.000000530 0.000000453 0.000000165 35 1 0.000000359 -0.000001994 -0.000001310 36 1 -0.000000722 -0.000003192 -0.000001916 37 1 -0.000001316 -0.000001963 -0.000000989 38 1 -0.000001264 -0.000000775 -0.000000242 39 1 0.000001365 0.000001897 0.000000943 40 1 0.000001325 0.000000700 0.000000177 41 1 0.000001487 0.000001857 0.000000938 42 1 0.000001386 0.000001220 0.000000522 43 1 0.000000178 -0.000000750 -0.000000515 44 1 -0.000001796 -0.000001011 -0.000000247 45 1 -0.000001693 -0.000000644 -0.000000081 46 1 0.000002713 -0.000000407 -0.000000787 47 1 0.000002730 -0.000001901 -0.000001752 48 1 0.000002605 -0.000000920 -0.000001101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003192 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000043 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 17 26 DE= 2.05D-11 DEPred=-7.89D-12 R=-2.59D+00 Trust test=-2.59D+00 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00231 0.00293 0.00346 0.00447 0.00727 Eigenvalues --- 0.00863 0.00967 0.01373 0.01550 0.01650 Eigenvalues --- 0.01806 0.01887 0.02043 0.02064 0.02124 Eigenvalues --- 0.02133 0.02150 0.02169 0.02178 0.02183 Eigenvalues --- 0.02196 0.02202 0.02209 0.02217 0.02226 Eigenvalues --- 0.02233 0.02241 0.02244 0.02287 0.02384 Eigenvalues --- 0.02478 0.02495 0.02551 0.03233 0.04665 Eigenvalues --- 0.04742 0.04890 0.05163 0.05489 0.05552 Eigenvalues --- 0.05637 0.05979 0.06279 0.06727 0.07103 Eigenvalues --- 0.07312 0.08452 0.08479 0.09386 0.12535 Eigenvalues --- 0.15043 0.15626 0.15768 0.15908 0.15991 Eigenvalues --- 0.15999 0.16000 0.16002 0.16005 0.16010 Eigenvalues --- 0.16016 0.16078 0.16194 0.16754 0.18345 Eigenvalues --- 0.19174 0.20393 0.20994 0.22028 0.22063 Eigenvalues --- 0.22564 0.22944 0.23383 0.23606 0.23921 Eigenvalues --- 0.24241 0.24731 0.24938 0.24989 0.25013 Eigenvalues --- 0.25184 0.25568 0.25626 0.25838 0.26634 Eigenvalues --- 0.27644 0.28454 0.29661 0.30087 0.30507 Eigenvalues --- 0.31453 0.33319 0.34422 0.34480 0.34517 Eigenvalues --- 0.34603 0.34724 0.34859 0.34961 0.35296 Eigenvalues --- 0.35360 0.35388 0.35418 0.35437 0.35452 Eigenvalues --- 0.35669 0.35918 0.35923 0.36481 0.36903 Eigenvalues --- 0.40805 0.41041 0.41757 0.42107 0.42306 Eigenvalues --- 0.42884 0.43753 0.45371 0.46171 0.46425 Eigenvalues --- 0.46660 0.46901 0.47088 0.47292 0.47566 Eigenvalues --- 0.47793 0.48211 0.49206 0.50291 0.52355 Eigenvalues --- 0.52703 0.53925 0.54252 0.55897 0.59417 Eigenvalues --- 0.64113 0.67386 1.26206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.98369419D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31272341D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 -0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 -0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 -0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 -0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 -0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 -0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 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0.00000 2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 -0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A67 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A68 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 A69 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 -0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 -0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 -0.00000 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0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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=-6.313269D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983385 6.705347 2 9 0 -2.015821 10.796394 2.824371 3 9 0 2.461908 9.478489 0.052741 4 8 0 1.049061 8.394235 4.505520 5 7 0 1.083587 11.158337 5.096601 6 7 0 2.107071 10.873408 5.928137 7 7 0 2.704442 12.485586 4.457009 8 7 0 -0.529293 7.361552 6.476197 9 7 0 3.815249 4.266439 11.913517 10 6 0 3.051371 11.696184 5.506338 11 6 0 1.457800 12.111880 4.225238 12 6 0 -0.144640 10.403716 5.144056 13 6 0 -0.084437 9.167520 4.203924 14 6 0 -1.387743 8.321470 4.371863 15 6 0 -1.376301 7.099209 3.446650 16 6 0 -1.519539 7.873713 5.799365 17 6 0 -2.201487 7.296346 8.061289 18 6 0 -0.888086 7.035864 7.764223 19 6 0 3.016504 4.738424 11.211702 20 6 0 0.111994 6.451376 8.664037 21 6 0 -0.089778 6.418171 10.052227 22 6 0 0.857426 5.854161 10.892027 23 6 0 2.034942 5.317658 10.349718 24 6 0 2.252418 5.352691 8.964999 25 6 0 1.295660 5.915998 8.134338 26 6 0 0.061836 9.644874 2.768032 27 6 0 1.202550 9.324513 2.032179 28 6 0 1.349010 9.801973 0.737668 29 6 0 0.392147 10.601093 0.127932 30 6 0 -0.751297 10.927088 0.851522 31 6 0 -0.895475 10.448479 2.144772 32 1 0 4.023666 11.731595 5.978937 33 1 0 0.798764 12.498483 3.461009 34 1 0 0.851648 7.943414 5.351500 35 1 0 -2.242825 8.955949 4.124741 36 1 0 -2.739600 7.103855 8.978920 37 1 0 -0.985787 6.852589 10.484247 38 1 0 0.697614 5.833791 11.965112 39 1 0 3.164679 4.936674 8.549748 40 1 0 1.455253 5.938350 7.061681 41 1 0 1.971918 8.707466 2.479585 42 1 0 0.541094 10.957473 -0.885618 43 1 0 -1.532119 11.548538 0.425906 44 1 0 -0.974359 11.057414 4.872953 45 1 0 -0.277743 10.078348 6.177001 46 1 0 -0.497674 6.482886 3.650286 47 1 0 -2.273081 6.493712 3.600655 48 1 0 -1.346263 7.412249 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892341 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622499 4.241476 4.795726 0.000000 5 N 5.413717 3.860098 5.492011 2.826805 0.000000 6 N 5.915553 5.161156 6.049131 3.047872 1.349132 7 N 7.603655 5.272547 5.338448 4.413818 2.190396 8 N 2.553814 5.229124 7.395235 2.727857 4.349741 9 N 9.344982 12.619598 13.025937 8.920142 10.071276 10 C 7.196431 5.803361 5.916702 3.989204 2.080706 11 C 6.559602 3.969758 5.035148 3.750534 1.344824 12 C 4.052620 3.006069 5.794103 2.422946 1.442306 13 C 4.016752 2.878652 4.879846 1.404900 2.474774 14 C 2.853896 2.985709 5.900282 2.441551 3.831518 15 C 3.744740 3.803340 5.649021 2.946298 5.024928 16 C 1.735412 4.199874 7.172929 2.922787 4.249576 17 C 1.715008 6.301596 9.520811 4.941145 5.873334 18 C 2.541795 6.309953 8.755332 4.027016 5.291360 19 C 8.184294 11.505242 12.136648 7.887247 9.074465 20 C 3.980050 7.583434 9.425494 4.684663 5.985490 21 C 4.700577 8.667201 10.764124 5.997311 6.957312 22 C 6.075184 9.887784 11.541241 6.875767 7.859542 23 C 6.759743 10.151653 11.114070 6.677720 7.912891 24 C 6.290350 9.249815 9.823159 5.530463 7.073627 25 C 4.973048 7.935988 8.908630 4.401226 6.062585 26 C 5.254621 2.376096 3.627787 2.357450 2.959185 27 C 6.423533 3.626557 2.351142 2.646958 3.573198 28 C 7.602386 4.082314 1.346221 4.033410 4.572796 29 C 7.848042 3.620391 2.355802 4.946214 5.047403 30 C 6.926013 2.346963 3.614025 4.796700 4.630440 31 C 5.593402 1.355755 4.073021 3.684327 3.624069 32 H 7.990442 6.877593 6.529578 4.707144 3.122692 33 H 6.731211 3.350269 4.847958 4.242464 2.133606 34 H 4.078724 4.769513 5.746847 0.978721 3.233342 35 H 2.858691 2.264890 6.244096 3.361105 4.106098 36 H 2.451174 7.213680 10.600531 6.002529 6.791759 37 H 4.426988 8.676881 11.295941 6.500959 7.200591 38 H 6.776863 10.749107 12.581779 7.894613 8.699208 39 H 7.115727 9.692978 9.660285 5.725937 7.413789 40 H 4.911154 7.321457 7.916514 3.567958 5.589986 41 H 6.561846 4.514926 2.593094 2.248153 3.693870 42 H 8.886862 4.508634 2.599507 5.991042 6.010124 43 H 7.367736 2.559751 4.514045 5.766746 5.367454 44 H 4.110089 2.312890 6.126612 3.364782 2.072522 45 H 3.472015 3.844038 6.735880 2.718547 2.046182 46 H 4.221924 4.646854 5.538510 2.603280 5.143157 47 H 3.518566 4.379711 6.626968 3.932861 5.938333 48 H 4.645932 3.475778 4.927474 3.337081 5.216350 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425372 6.386696 0.000000 9 N 9.077152 11.152928 7.617035 0.000000 10 C 1.321581 1.358163 5.705332 9.840557 0.000000 11 C 2.203458 1.321926 5.619695 11.234685 2.086501 12 C 2.430143 3.594925 3.343250 9.958539 3.466440 13 C 3.268894 4.341826 2.936434 9.933075 4.233640 14 C 4.598706 5.838928 2.467103 10.019528 5.690470 15 C 5.704054 6.832740 3.156643 10.327856 6.706621 16 C 4.708190 6.396350 1.304223 8.880048 5.965766 17 C 5.992443 7.999198 2.304994 7.760226 7.312924 18 C 5.202780 7.317335 1.376160 6.856218 6.506608 19 C 8.147463 10.283082 6.471359 1.163318 8.997934 20 C 5.569547 7.799460 2.454855 5.389543 6.791098 21 C 6.456268 8.713647 3.724396 4.831520 7.641291 22 C 7.169007 9.423201 4.867728 3.508991 8.243074 23 C 7.100841 9.303302 5.075132 2.592301 8.073230 24 C 6.302537 8.450117 4.238818 3.509436 7.269151 25 C 5.486495 7.659432 2.858235 4.832346 6.587826 26 C 3.959614 4.231507 4.394710 11.254135 4.543513 27 C 4.289023 4.257682 5.157693 11.403997 4.594860 28 C 5.353839 4.782517 6.512633 12.713145 5.406133 29 C 6.054544 5.257274 7.186386 13.811064 6.099012 30 C 5.826248 5.231690 6.663280 13.696180 6.059629 31 C 4.848679 4.738738 5.331458 12.483466 5.332399 32 H 2.100572 2.150610 6.330402 9.538933 1.081648 33 H 3.230983 2.150299 6.102717 12.178285 3.146632 34 H 3.239361 4.986410 1.873635 8.084747 4.352705 35 H 5.084336 6.086393 3.317776 10.925054 6.119330 36 H 6.856168 8.890911 3.348953 7.721971 8.166006 37 H 6.818424 9.037480 4.065944 5.637458 8.033594 38 H 7.989329 10.229631 5.828168 3.489828 9.034577 39 H 6.575423 8.599326 4.881094 3.491046 7.413916 40 H 5.105349 7.156192 2.511318 5.648467 6.174086 41 H 4.074565 4.326775 4.903107 10.588658 4.388495 42 H 6.991896 5.963125 8.262730 14.809048 6.906829 43 H 6.631293 5.922524 7.425802 14.614668 6.844046 44 H 3.262282 3.968156 4.053132 10.891614 4.125010 45 H 2.526142 4.200785 2.744773 9.134467 3.761673 46 H 5.590169 6.851040 2.959532 9.580967 6.574125 47 H 6.616996 7.836557 3.473137 10.541925 7.684213 48 H 6.029477 6.810230 4.157808 11.271600 6.880561 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741921 2.545061 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413361 2.953081 2.505770 1.501871 2.481056 17 C 7.162055 4.732506 4.781470 3.914705 4.691980 18 C 6.617669 4.331330 4.226764 3.662041 4.345549 19 C 10.276580 8.882832 8.851083 8.889263 9.228546 20 C 7.318159 5.298785 5.225766 4.916220 5.464049 21 C 8.292594 6.322793 6.462321 6.129746 6.764066 22 C 9.163273 7.398767 7.523043 7.323997 7.872313 23 C 9.165358 7.597202 7.555394 7.514812 7.903344 24 C 8.293575 6.771879 6.533119 6.569727 6.831552 25 C 7.327776 5.581744 5.284431 5.209910 5.523927 26 C 3.187206 2.502791 1.520213 2.534748 3.001528 27 C 3.555851 3.558565 2.529320 3.631781 3.688249 28 C 4.184573 4.691411 3.804238 4.784253 4.697960 29 C 4.495110 5.048624 4.346950 5.135722 5.138530 30 C 4.203071 4.366669 3.844396 4.425733 4.666688 31 C 3.554313 3.092161 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157680 6.595073 7.551895 33 H 1.080665 2.847930 3.525235 4.801865 5.820934 34 H 4.360275 2.662464 1.921359 2.473355 3.050392 35 H 4.864630 2.745435 2.170178 1.093068 2.158276 36 H 8.080593 5.685867 5.840308 4.953290 5.697773 37 H 8.532670 6.468050 6.753799 6.299239 7.052736 38 H 9.994896 8.253509 8.483006 8.258007 8.858137 39 H 8.549760 7.241470 6.880625 7.045290 7.165100 40 H 6.793959 5.116292 4.578750 4.582249 4.736426 41 H 3.860266 3.802170 2.722791 3.875182 3.838265 42 H 5.319197 6.093755 5.431267 6.189510 6.109923 43 H 4.867432 5.049421 4.694513 5.099548 5.380121 44 H 2.728888 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752679 4.187710 46 H 5.986654 4.210569 2.772100 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769028 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451260 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532129 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202885 6.705507 27 C 4.868909 7.214644 6.516517 10.420474 7.309294 28 C 6.129235 8.515844 7.875812 11.752678 8.693908 29 C 6.577103 8.976995 8.524247 12.810468 9.495459 30 C 5.864677 8.201590 7.933837 12.642358 9.045036 31 C 4.513859 6.829844 6.574513 11.406907 7.713148 32 H 6.755932 7.922130 7.025842 8.792079 7.098709 33 H 5.677229 7.564807 7.155650 11.189733 8.006914 34 H 2.414119 4.133193 3.109912 7.021433 3.707583 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215450 6.611605 2.942188 37 H 4.824491 2.746921 2.727942 4.584454 2.163159 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175168 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889413 7.110836 6.237089 9.648540 6.840813 42 H 7.644918 10.048519 9.604235 13.825679 10.568111 43 H 6.509881 8.765173 8.638860 13.542563 9.826036 44 H 3.360270 5.081039 4.953762 9.799815 6.063669 45 H 2.558335 3.871803 3.485470 8.044567 4.414994 46 H 2.756293 4.798087 4.169254 8.518662 5.050781 47 H 2.703063 4.532836 4.421248 9.433386 5.597161 48 H 3.435157 5.726934 5.397136 10.189870 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968317 9.000097 8.949854 7.850087 6.650118 27 C 8.627751 9.521521 9.269801 8.058634 6.990206 28 C 10.014051 10.905864 10.628785 9.396873 8.355499 29 C 10.780571 11.773512 11.623182 10.445099 9.320353 30 C 10.267468 11.363728 11.377370 10.291973 9.074165 31 C 8.911810 10.034684 10.111073 9.076992 7.824280 32 H 7.857772 8.289014 8.012324 7.262527 6.775614 33 H 9.011318 9.968474 10.027297 9.136156 8.088017 34 H 5.030852 5.921355 5.768618 4.661692 3.471562 35 H 6.797869 8.064044 8.383722 7.524545 6.151345 36 H 2.940019 4.261492 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175351 8.952800 8.569350 7.307106 6.342386 42 H 11.859161 12.839657 12.659853 11.461975 10.360765 43 H 11.003048 12.152183 12.248666 11.208361 9.956996 44 H 7.009275 8.164468 8.485025 7.726629 6.497983 45 H 5.333816 6.431472 6.739751 6.042059 4.861267 46 H 6.415248 7.394214 7.256327 6.089871 4.862523 47 H 6.811409 7.960728 8.092713 7.110433 5.798616 48 H 7.818391 8.910810 8.889417 7.764965 6.488755 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510028 5.415685 6.192587 6.978555 7.052510 33 H 3.027601 3.504096 3.871759 3.856790 3.417806 34 H 3.192659 3.612265 4.998905 5.878781 5.632189 35 H 2.761655 4.047871 5.008921 5.062021 4.101707 36 H 7.271860 8.290301 9.587221 10.018908 9.199188 37 H 8.272505 9.073956 10.447293 11.099696 10.461641 38 H 9.975712 10.540553 11.925866 12.764768 12.310683 39 H 8.076076 8.098258 9.380638 10.521386 10.511071 40 H 5.840834 6.068430 7.411613 8.423078 8.265739 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906603 4.958910 4.029721 45 H 3.453155 4.465321 5.684105 6.108458 5.413441 46 H 3.330103 3.685631 4.786430 5.491665 5.258169 47 H 4.009354 4.749059 5.679861 6.002818 5.434002 48 H 2.665142 3.207541 3.967091 4.283922 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367508 0.000000 33 H 2.967396 4.162700 0.000000 34 H 4.428419 4.980531 4.932080 0.000000 35 H 2.821927 7.100082 4.716073 3.479358 0.000000 36 H 7.828977 8.726835 8.489369 5.173017 5.219205 37 H 9.082149 8.318482 9.186219 5.559781 6.815247 38 H 10.966875 9.037754 10.805004 6.943637 8.936749 39 H 9.374890 7.315592 9.416675 4.961792 8.060791 40 H 7.074120 6.428901 7.512067 2.703578 5.604222 41 H 3.371227 5.059693 4.087945 3.175953 4.531263 42 H 3.392060 7.736259 4.618904 6.934165 6.071244 43 H 2.137743 7.857252 3.943002 6.552919 4.572526 44 H 2.796425 5.163136 2.685932 3.641471 2.566122 45 H 4.096029 4.612437 3.793749 2.552435 3.055012 46 H 4.260370 7.308494 6.156621 2.616857 3.063772 47 H 4.433687 8.528814 6.746333 3.864068 2.517577 48 H 3.080084 7.765528 5.621136 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324867 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304076 4.963808 4.307660 0.000000 40 H 4.757205 4.302147 4.962719 2.477869 0.000000 41 H 8.186046 8.732881 9.992852 7.244890 5.378713 42 H 11.087040 12.184223 13.835385 11.496058 9.443879 43 H 9.714282 11.113984 13.068409 11.479262 9.188695 44 H 5.967049 7.011941 8.965515 8.253116 6.074402 45 H 4.770650 5.427635 7.243605 6.626991 4.574442 46 H 5.814309 6.861338 8.425341 6.309384 3.968382 47 H 5.432831 7.012115 8.900823 7.515791 5.117382 48 H 6.732153 8.111852 9.907824 8.018694 5.635105 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955478 4.508716 0.000000 45 H 4.539954 7.164073 6.067125 1.773242 0.000000 46 H 3.523945 6.455649 6.093237 4.759039 4.400001 47 H 4.917065 6.926139 6.014925 4.912514 4.844434 48 H 3.562905 5.188875 4.586885 4.420660 4.745249 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970337906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426303494 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000008 -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 3.33D-15 for 2375. 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 3.33D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3617 722. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000197 -0.000003019 -0.000001880 2 9 -0.000000390 -0.000001590 -0.000000870 3 9 0.000002191 0.000002696 0.000001278 4 8 0.000000639 0.000000718 0.000000380 5 7 -0.000001960 0.000000713 0.000000681 6 7 -0.000002150 0.000001486 0.000001505 7 7 -0.000002825 0.000002030 0.000001826 8 7 0.000000381 -0.000000851 -0.000000622 9 7 0.000000046 0.000001911 0.000001134 10 6 -0.000002710 0.000002257 0.000002046 11 6 -0.000002494 0.000001375 0.000001363 12 6 -0.000001461 -0.000000506 -0.000000064 13 6 0.000000199 -0.000000135 -0.000000166 14 6 0.000000770 -0.000001286 -0.000000953 15 6 0.000002297 -0.000001058 -0.000001107 16 6 0.000000323 -0.000001696 -0.000001181 17 6 -0.000000389 -0.000002530 -0.000001643 18 6 0.000000030 -0.000001503 -0.000000856 19 6 0.000000313 0.000001184 0.000001040 20 6 0.000000020 -0.000000700 -0.000000403 21 6 -0.000000747 -0.000001087 -0.000000716 22 6 -0.000000720 -0.000000425 -0.000000130 23 6 -0.000000087 0.000000702 0.000000366 24 6 0.000000772 0.000001046 0.000000360 25 6 0.000000721 0.000000383 0.000000094 26 6 0.000000413 0.000000247 0.000000012 27 6 0.000001283 0.000001307 0.000000519 28 6 0.000001379 0.000001636 0.000000878 29 6 0.000001177 0.000000951 0.000000323 30 6 0.000000523 -0.000000166 -0.000000215 31 6 0.000000036 -0.000000510 -0.000000279 32 1 -0.000002987 0.000003044 0.000002530 33 1 -0.000002267 0.000000738 0.000000942 34 1 0.000000584 0.000000407 0.000000270 35 1 0.000000347 -0.000001927 -0.000001350 36 1 -0.000000669 -0.000003184 -0.000001893 37 1 -0.000001297 -0.000001939 -0.000000989 38 1 -0.000001236 -0.000000765 -0.000000220 39 1 0.000001377 0.000001852 0.000000960 40 1 0.000001314 0.000000664 0.000000191 41 1 0.000001442 0.000001899 0.000000909 42 1 0.000001379 0.000001228 0.000000524 43 1 0.000000159 -0.000000748 -0.000000512 44 1 -0.000001870 -0.000000997 -0.000000359 45 1 -0.000001707 -0.000000603 -0.000000053 46 1 0.000002715 -0.000000411 -0.000000797 47 1 0.000002727 -0.000001920 -0.000001764 48 1 0.000002607 -0.000000919 -0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003184 RMS 0.000001352 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 0.000000051 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 27 DE= -1.96D-11 DEPred=-6.31D-12 R= 3.10D+00 Trust test= 3.10D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00246 0.00294 0.00350 0.00491 0.00667 Eigenvalues --- 0.00871 0.00966 0.01394 0.01534 0.01650 Eigenvalues --- 0.01806 0.01887 0.02043 0.02064 0.02124 Eigenvalues --- 0.02133 0.02152 0.02170 0.02179 0.02184 Eigenvalues --- 0.02196 0.02202 0.02210 0.02217 0.02228 Eigenvalues --- 0.02233 0.02241 0.02244 0.02289 0.02402 Eigenvalues --- 0.02475 0.02514 0.02541 0.03230 0.04668 Eigenvalues --- 0.04740 0.04901 0.05166 0.05465 0.05552 Eigenvalues --- 0.05637 0.05979 0.06282 0.06708 0.07096 Eigenvalues --- 0.07255 0.08453 0.08483 0.09369 0.12520 Eigenvalues --- 0.14881 0.15644 0.15762 0.15912 0.15991 Eigenvalues --- 0.15998 0.16001 0.16001 0.16003 0.16010 Eigenvalues --- 0.16016 0.16086 0.16189 0.16753 0.18346 Eigenvalues --- 0.19160 0.20499 0.20973 0.22024 0.22162 Eigenvalues --- 0.22648 0.22945 0.23375 0.23607 0.23920 Eigenvalues --- 0.24246 0.24732 0.24946 0.24989 0.25009 Eigenvalues --- 0.25184 0.25568 0.25659 0.25839 0.26596 Eigenvalues --- 0.27410 0.28461 0.29644 0.30098 0.30491 Eigenvalues --- 0.31389 0.33331 0.34415 0.34483 0.34521 Eigenvalues --- 0.34606 0.34725 0.34861 0.34952 0.35295 Eigenvalues --- 0.35360 0.35387 0.35415 0.35437 0.35455 Eigenvalues --- 0.35669 0.35916 0.35924 0.36481 0.36916 Eigenvalues --- 0.40920 0.41107 0.41755 0.42136 0.42308 Eigenvalues --- 0.42853 0.43683 0.45373 0.46101 0.46400 Eigenvalues --- 0.46678 0.46878 0.47086 0.47271 0.47589 Eigenvalues --- 0.47787 0.48218 0.49222 0.50288 0.52341 Eigenvalues --- 0.52734 0.54013 0.54316 0.55893 0.59410 Eigenvalues --- 0.63997 0.67367 1.26193 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.41898481D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45671486D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 -0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 -0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 -0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 -0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 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2.09360 A59 2.09711 -0.00000 0.00000 0.00000 0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09289 A62 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A63 2.10714 0.00000 0.00000 -0.00000 -0.00000 2.10714 A64 2.08247 0.00000 0.00000 -0.00000 -0.00000 2.08247 A65 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A70 2.08740 0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A72 2.07060 -0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A74 2.13564 0.00000 0.00000 0.00000 0.00000 2.13564 A75 2.06335 -0.00000 0.00000 -0.00000 -0.00000 2.06335 A76 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A77 2.11957 0.00000 0.00000 0.00000 0.00000 2.11957 A78 2.08230 0.00000 0.00000 0.00000 0.00000 2.08230 A79 2.11936 0.00000 0.00000 0.00000 0.00000 2.11936 A80 2.08153 -0.00000 0.00000 -0.00000 -0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 -0.00000 0.00000 -0.00000 -0.00000 2.14549 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 0.00000 0.00000 0.00001 0.00001 3.14069 D3 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D4 -3.10973 -0.00000 0.00000 0.00000 0.00000 -3.10973 D5 1.28137 -0.00000 0.00000 0.00000 0.00000 1.28137 D6 -0.82922 0.00000 0.00000 0.00000 0.00000 -0.82922 D7 -2.93627 -0.00000 0.00000 0.00000 0.00000 -2.93627 D8 0.00857 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06121 -0.00000 0.00000 -0.00000 -0.00000 3.06121 D10 -0.01017 0.00000 0.00000 0.00000 0.00000 -0.01017 D11 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05365 0.00000 0.00000 0.00000 0.00000 -3.05365 D13 0.09598 -0.00000 0.00000 -0.00000 -0.00000 0.09598 D14 -1.55613 0.00000 0.00000 0.00001 0.00001 -1.55612 D15 2.58755 0.00000 0.00000 0.00001 0.00001 2.58756 D16 0.53855 0.00000 0.00000 0.00001 0.00001 0.53857 D17 1.47768 0.00000 0.00000 0.00001 0.00001 1.47769 D18 -0.66183 0.00000 0.00000 0.00002 0.00002 -0.66181 D19 -2.71082 0.00000 0.00000 0.00002 0.00002 -2.71080 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D24 0.00678 -0.00000 0.00000 -0.00000 -0.00000 0.00678 D25 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D26 -0.00878 -0.00000 0.00000 0.00000 0.00000 -0.00878 D27 3.13441 -0.00000 0.00000 -0.00001 -0.00001 3.13441 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 0.00000 0.00000 -0.00000 -0.00000 -3.13811 D30 0.94239 0.00000 0.00000 0.00001 0.00001 0.94240 D31 3.06482 0.00000 0.00000 0.00001 0.00001 3.06482 D32 -1.10528 -0.00000 0.00000 0.00001 0.00001 -1.10527 D33 3.06356 0.00000 0.00000 0.00001 0.00001 3.06357 D34 -1.09720 0.00000 0.00000 0.00001 0.00001 -1.09720 D35 1.01589 -0.00000 0.00000 0.00000 0.00000 1.01589 D36 -1.12137 0.00000 0.00000 0.00000 0.00000 -1.12136 D37 1.00106 0.00000 0.00000 0.00000 0.00000 1.00106 D38 3.11414 -0.00000 0.00000 0.00000 0.00000 3.11415 D39 -1.03981 -0.00000 0.00000 0.00000 0.00000 -1.03981 D40 1.07956 0.00000 0.00000 0.00000 0.00000 1.07956 D41 -3.13750 -0.00000 0.00000 0.00000 0.00000 -3.13750 D42 3.12906 -0.00000 0.00000 0.00000 0.00000 3.12906 D43 -1.03476 0.00000 0.00000 0.00000 0.00000 -1.03476 D44 1.03137 -0.00000 0.00000 0.00000 0.00000 1.03137 D45 1.03306 0.00000 0.00000 0.00000 0.00000 1.03306 D46 -3.13077 0.00000 0.00000 0.00000 0.00000 -3.13076 D47 -1.06464 0.00000 0.00000 0.00000 0.00000 -1.06463 D48 -0.03482 -0.00000 0.00000 -0.00000 -0.00000 -0.03482 D49 -3.13721 0.00000 0.00000 -0.00000 -0.00000 -3.13722 D50 2.04023 0.00000 0.00000 -0.00000 -0.00000 2.04023 D51 -1.06217 0.00000 0.00000 -0.00000 -0.00000 -1.06217 D52 -2.14191 -0.00000 0.00000 -0.00000 -0.00000 -2.14191 D53 1.03888 -0.00000 0.00000 -0.00000 -0.00000 1.03888 D54 1.00578 0.00000 0.00000 0.00000 0.00000 1.00578 D55 3.10236 0.00000 0.00000 0.00000 0.00000 3.10236 D56 -1.08627 0.00000 0.00000 0.00000 0.00000 -1.08627 D57 -1.11364 0.00000 0.00000 0.00000 0.00000 -1.11364 D58 0.98293 0.00000 0.00000 0.00000 0.00000 0.98293 D59 3.07749 0.00000 0.00000 0.00000 0.00000 3.07749 D60 3.09194 -0.00000 0.00000 0.00000 0.00000 3.09194 D61 -1.09467 -0.00000 0.00000 0.00000 0.00000 -1.09467 D62 0.99989 -0.00000 0.00000 0.00000 0.00000 0.99989 D63 2.33858 -0.00000 0.00000 -0.00001 -0.00001 2.33856 D64 -0.80477 -0.00000 0.00000 -0.00001 -0.00001 -0.80478 D65 -1.80997 -0.00000 0.00000 -0.00001 -0.00001 -1.80998 D66 1.32987 -0.00000 0.00000 -0.00001 -0.00001 1.32986 D67 0.27602 -0.00000 0.00000 -0.00001 -0.00001 0.27600 D68 -2.86733 0.00000 0.00000 -0.00001 -0.00001 -2.86734 D69 -0.01408 0.00000 0.00000 0.00000 0.00000 -0.01408 D70 3.13991 0.00000 0.00000 0.00000 0.00000 3.13991 D71 3.10065 0.00000 0.00000 -0.00000 -0.00000 3.10065 D72 -0.02854 -0.00000 0.00000 -0.00000 -0.00000 -0.02854 D73 2.85480 -0.00000 0.00000 -0.00002 -0.00002 2.85479 D74 -0.28468 -0.00000 0.00000 -0.00002 -0.00002 -0.28470 D75 -0.29979 -0.00000 0.00000 -0.00002 -0.00002 -0.29980 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13289 0.00000 0.00000 -0.00000 -0.00000 3.13289 D78 -0.02849 -0.00000 0.00000 -0.00000 -0.00000 -0.02849 D79 -0.01079 0.00000 0.00000 -0.00000 -0.00000 -0.01079 D80 3.11101 -0.00000 0.00000 -0.00000 -0.00000 3.11101 D81 -3.13628 0.00000 0.00000 0.00000 0.00000 -3.13628 D82 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 D83 0.00737 0.00000 0.00000 0.00000 0.00000 0.00737 D84 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14020 D85 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00686 D86 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D87 -3.11517 -0.00000 0.00000 0.00000 0.00000 -3.11517 D88 0.01639 0.00000 0.00000 0.00000 0.00000 0.01639 D89 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D90 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D91 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D94 0.00359 0.00000 0.00000 0.00000 0.00000 0.00359 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13286 0.00000 0.00000 -0.00000 -0.00000 -3.13286 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.10343 0.00000 0.00000 0.00000 0.00000 -3.10343 D102 0.03222 0.00000 0.00000 0.00000 0.00000 0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.059948D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995616 7.983397 6.705349 2 9 0 -2.015821 10.796383 2.824370 3 9 0 2.461920 9.478506 0.052747 4 8 0 1.049065 8.394233 4.505521 5 7 0 1.083579 11.158342 5.096598 6 7 0 2.107072 10.873413 5.928124 7 7 0 2.704417 12.485610 4.457006 8 7 0 -0.529293 7.361544 6.476195 9 7 0 3.815240 4.266419 11.913516 10 6 0 3.051362 11.696200 5.506325 11 6 0 1.457776 12.111898 4.225244 12 6 0 -0.144643 10.403712 5.144056 13 6 0 -0.084433 9.167515 4.203924 14 6 0 -1.387738 8.321463 4.371861 15 6 0 -1.376291 7.099201 3.446650 16 6 0 -1.519536 7.873709 5.799363 17 6 0 -2.201481 7.296360 8.061292 18 6 0 -0.888084 7.035865 7.764223 19 6 0 3.016497 4.738409 11.211702 20 6 0 0.111994 6.451374 8.664038 21 6 0 -0.089764 6.418198 10.052229 22 6 0 0.857438 5.854184 10.892030 23 6 0 2.034938 5.317648 10.349717 24 6 0 2.252400 5.352652 8.964996 25 6 0 1.295644 5.915964 8.134335 26 6 0 0.061840 9.644871 2.768033 27 6 0 1.202558 9.324518 2.032182 28 6 0 1.349018 9.801981 0.737673 29 6 0 0.392153 10.601099 0.127936 30 6 0 -0.751294 10.927086 0.851523 31 6 0 -0.895473 10.448474 2.144773 32 1 0 4.023661 11.731614 5.978916 33 1 0 0.798731 12.498504 3.461025 34 1 0 0.851652 7.943409 5.351501 35 1 0 -2.242821 8.955940 4.124735 36 1 0 -2.739593 7.103877 8.978927 37 1 0 -0.985760 6.852642 10.484252 38 1 0 0.697637 5.833836 11.965117 39 1 0 3.164648 4.936609 8.549742 40 1 0 1.455226 5.938295 7.061676 41 1 0 1.971928 8.707474 2.479588 42 1 0 0.541102 10.957483 -0.885613 43 1 0 -1.532117 11.548534 0.425907 44 1 0 -0.974366 11.057404 4.872952 45 1 0 -0.277743 10.078343 6.177001 46 1 0 -0.497664 6.482879 3.650288 47 1 0 -2.273071 6.493703 3.600652 48 1 0 -1.346251 7.412240 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892330 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622496 4.241476 4.795728 0.000000 5 N 5.413703 3.860093 5.492004 2.826811 0.000000 6 N 5.915547 5.161149 6.049110 3.047869 1.349132 7 N 7.603640 5.272536 5.338443 4.413832 2.190396 8 N 2.553814 5.229121 7.395239 2.727858 4.349749 9 N 9.344982 12.619599 13.025941 8.920143 10.071292 10 C 7.196423 5.803352 5.916681 3.989209 2.080706 11 C 6.559584 3.969749 5.035155 3.750551 1.344824 12 C 4.052605 3.006067 5.794101 2.422946 1.442306 13 C 4.016746 2.878652 4.879846 1.404900 2.474775 14 C 2.853897 2.985706 5.900285 2.441551 3.831518 15 C 3.744748 3.803339 5.649029 2.946297 5.024930 16 C 1.735412 4.199869 7.172932 2.922787 4.249576 17 C 1.715008 6.301586 9.520812 4.941141 5.873324 18 C 2.541795 6.309947 8.755334 4.027014 5.291360 19 C 8.184294 11.505242 12.136652 7.887249 9.074481 20 C 3.980050 7.583430 9.425497 4.684662 5.985495 21 C 4.700578 8.667188 10.764117 5.997300 6.957296 22 C 6.075184 9.887774 11.541235 6.875759 7.859533 23 C 6.759742 10.151652 11.114074 6.677720 7.912904 24 C 6.290349 9.249821 9.823173 5.530474 7.073660 25 C 4.973046 7.935995 8.908645 4.401239 6.062618 26 C 5.254617 2.376096 3.627787 2.357451 2.959182 27 C 6.423532 3.626557 2.351142 2.646960 3.573194 28 C 7.602385 4.082313 1.346221 4.033412 4.572789 29 C 7.848039 3.620392 2.355802 4.946215 5.047395 30 C 6.926007 2.346963 3.614025 4.796701 4.630432 31 C 5.593395 1.355755 4.073021 3.684327 3.624063 32 H 7.990437 6.877584 6.529548 4.707146 3.122692 33 H 6.731189 3.350261 4.847984 4.242485 2.133606 34 H 4.078722 4.769512 5.746849 0.978721 3.233351 35 H 2.858690 2.264886 6.244097 3.361105 4.106096 36 H 2.451175 7.213669 10.600532 6.002525 6.791745 37 H 4.426989 8.676860 11.295926 6.500940 7.200557 38 H 6.776864 10.749092 12.581767 7.894599 8.699187 39 H 7.115726 9.692992 9.660309 5.725957 7.413839 40 H 4.911151 7.321472 7.916540 3.567986 5.590040 41 H 6.561847 4.514926 2.593094 2.248155 3.693868 42 H 8.886859 4.508634 2.599507 5.991044 6.010115 43 H 7.367729 2.559751 4.514045 5.766747 5.367445 44 H 4.110067 2.312888 6.126611 3.364782 2.072521 45 H 3.472000 3.844038 6.735878 2.718546 2.046183 46 H 4.221933 4.646854 5.538521 2.603280 5.143160 47 H 3.518580 4.379709 6.626977 3.932860 5.938334 48 H 4.645940 3.475779 4.927482 3.337079 5.216350 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425384 6.386709 0.000000 9 N 9.077176 11.152961 7.617035 0.000000 10 C 1.321581 1.358163 5.705346 9.840592 0.000000 11 C 2.203459 1.321926 5.619705 11.234710 2.086501 12 C 2.430144 3.594924 3.343252 9.958545 3.466440 13 C 3.268890 4.341830 2.936434 9.933076 4.233639 14 C 4.598706 5.838930 2.467103 10.019527 5.690471 15 C 5.704052 6.832745 3.156640 10.327849 6.706621 16 C 4.708194 6.396353 1.304223 8.880048 5.965770 17 C 5.992441 7.999189 2.304994 7.760226 7.312921 18 C 5.202787 7.317340 1.376159 6.856218 6.506616 19 C 8.147485 10.283113 6.471359 1.163318 8.997966 20 C 5.569559 7.799473 2.454855 5.389542 6.791114 21 C 6.456258 8.713636 3.724394 4.831521 7.641284 22 C 7.169003 9.423198 4.867726 3.508992 8.243074 23 C 7.100860 9.303329 5.075132 2.592301 8.073258 24 C 6.302579 8.450170 4.238819 3.509436 7.269205 25 C 5.486536 7.659480 2.858238 4.832346 6.587876 26 C 3.959603 4.231505 4.394711 11.254137 4.543504 27 C 4.289007 4.257682 5.157696 11.404000 4.594847 28 C 5.353820 4.782511 6.512635 12.713149 5.406115 29 C 6.054525 5.257262 7.186388 13.811067 6.098992 30 C 5.826234 5.231677 6.663280 13.696182 6.059612 31 C 4.848669 4.738729 5.331458 12.483468 5.332387 32 H 2.100572 2.150610 6.330417 9.538975 1.081648 33 H 3.230984 2.150299 6.102725 12.178307 3.146632 34 H 3.239366 4.986426 1.873636 8.084748 4.352715 35 H 5.084337 6.086390 3.317777 10.925055 6.119329 36 H 6.856162 8.890898 3.348953 7.721969 8.166000 37 H 6.818395 9.037445 4.065939 5.637459 8.033564 38 H 7.989313 10.229613 5.828166 3.489829 9.034563 39 H 6.575484 8.599402 4.881097 3.491045 7.413993 40 H 5.105412 7.156264 2.511322 5.648468 6.174159 41 H 4.074549 4.326781 4.903111 10.588662 4.388484 42 H 6.991876 5.963111 8.262732 14.809052 6.906806 43 H 6.631280 5.922508 7.425801 14.614670 6.844028 44 H 3.262284 3.968152 4.053130 10.891618 4.125010 45 H 2.526147 4.200785 2.744776 9.134472 3.761676 46 H 5.590167 6.851050 2.959527 9.580959 6.574128 47 H 6.616996 7.836561 3.473134 10.541918 7.684214 48 H 6.029472 6.810233 4.157805 11.271593 6.880558 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323892 1.554237 0.000000 14 C 4.741925 2.545060 1.562885 0.000000 15 C 5.810790 3.913814 2.553485 1.532995 0.000000 16 C 5.413362 2.953078 2.505769 1.501871 2.481056 17 C 7.162042 4.732493 4.781464 3.914705 4.691986 18 C 6.617669 4.331324 4.226762 3.662040 4.345549 19 C 10.276602 8.882836 8.851085 8.889262 9.228540 20 C 7.318166 5.298784 5.225765 4.916219 5.464047 21 C 8.292579 6.322776 6.462310 6.129742 6.764067 22 C 9.163265 7.398755 7.523034 7.323994 7.872312 23 C 9.165377 7.597205 7.555395 7.514811 7.903338 24 C 8.293617 6.771898 6.533129 6.569728 6.831543 25 C 7.327815 5.581762 5.284442 5.209911 5.523919 26 C 3.187212 2.502790 1.520213 2.534749 3.001530 27 C 3.555861 3.558563 2.529320 3.631784 3.688254 28 C 4.184578 4.691408 3.804238 4.784255 4.697967 29 C 4.495109 5.048621 4.346950 5.135723 5.138535 30 C 4.203066 4.366667 3.844396 4.425733 4.666692 31 C 3.554310 3.092159 2.557097 3.118721 3.625424 32 H 3.131093 4.453658 5.157677 6.595074 7.551894 33 H 1.080665 2.847930 3.525247 4.801868 5.820945 34 H 4.360291 2.662466 1.921360 2.473356 3.050390 35 H 4.864627 2.745434 2.170178 1.093068 2.158276 36 H 8.080575 5.685852 5.840302 4.953290 5.697781 37 H 8.532632 6.468018 6.753780 6.299233 7.052740 38 H 9.994874 8.253488 8.482993 8.258003 8.858138 39 H 8.549823 7.241500 6.880642 7.045293 7.165088 40 H 6.794022 5.116326 4.578773 4.582253 4.736413 41 H 3.860281 3.802168 2.722792 3.875185 3.838271 42 H 5.319194 6.093752 5.431267 6.189512 6.109929 43 H 4.867422 5.049419 4.694513 5.099547 5.380124 44 H 2.728883 1.090528 2.193458 2.811999 4.226494 45 H 3.310095 1.091126 2.181745 2.752680 4.187710 46 H 5.986666 4.210569 2.772101 2.166400 1.092386 47 H 6.772995 4.711738 3.507613 2.172392 1.092959 48 H 5.769035 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032219 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451291 2.424686 25 C 4.148506 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217453 5.715871 10.202887 6.705506 27 C 4.868911 7.214643 6.516518 10.420477 7.309295 28 C 6.129237 8.515843 7.875813 11.752681 8.693909 29 C 6.577104 8.976992 8.524247 12.810471 9.495459 30 C 5.864676 8.201584 7.933834 12.642360 9.045034 31 C 4.513856 6.829838 6.574510 11.406908 7.713146 32 H 6.755939 7.922131 7.025853 8.792118 7.098729 33 H 5.677228 7.564789 7.155647 11.189752 8.006918 34 H 2.414119 4.133190 3.109911 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824487 2.746925 2.727942 4.584455 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409026 39 H 6.175170 5.882376 4.631258 2.673436 3.409732 40 H 3.766759 4.026795 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237092 9.648544 6.840816 42 H 7.644919 10.048517 9.604234 13.825682 10.568111 43 H 6.509879 8.765166 8.638856 13.542564 9.826034 44 H 3.360262 5.081021 4.953753 9.799818 6.063664 45 H 2.558334 3.871789 3.485464 8.044571 4.414992 46 H 2.756293 4.798093 4.169254 8.518654 5.050778 47 H 2.703065 4.532846 4.421250 9.433380 5.597160 48 H 3.435157 5.726939 5.397136 10.189864 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968307 9.000089 8.949855 7.850098 6.650129 27 C 8.627743 9.521514 9.269804 8.058647 6.990220 28 C 10.014042 10.905857 10.628788 9.396886 8.355512 29 C 10.780561 11.773505 11.623184 10.445111 9.320365 30 C 10.267458 11.363720 11.377371 10.291983 9.074175 31 C 8.911799 10.034675 10.111073 9.077001 7.824289 32 H 7.857769 8.289019 8.012358 7.262588 6.775669 33 H 9.011299 9.968464 10.027312 9.136194 8.088052 34 H 5.030843 5.921347 5.768618 4.661702 3.471574 35 H 6.797866 8.064042 8.383722 7.524548 6.151348 36 H 2.940022 4.261493 5.278809 5.290271 4.290408 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150553 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175344 8.952794 8.569354 7.307120 6.342401 42 H 11.859152 12.839649 12.659855 11.461987 10.360777 43 H 11.003036 12.152173 12.248667 11.208370 9.957004 44 H 7.009255 8.164453 8.485026 7.726644 6.497997 45 H 5.333797 6.431458 6.739753 6.042077 4.861286 46 H 6.415249 7.394212 7.256320 6.089859 4.862512 47 H 6.811415 7.960732 8.092708 7.110419 5.798602 48 H 7.818390 8.910808 8.889411 7.764957 6.488748 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510017 5.415666 6.192562 6.978530 7.052490 33 H 3.027617 3.504121 3.871782 3.856804 3.417810 34 H 3.192660 3.612267 4.998907 5.878783 5.632190 35 H 2.761654 4.047872 5.008921 5.062020 4.101705 36 H 7.271856 8.290300 9.587219 10.018904 9.199182 37 H 8.272487 9.073940 10.447276 11.099678 10.461621 38 H 9.975699 10.540541 11.925853 12.764755 12.310669 39 H 8.076095 8.098280 9.380660 10.521407 10.511089 40 H 5.840856 6.068456 7.411637 8.423100 8.265758 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976414 4.906601 4.958908 4.029719 45 H 3.453155 4.465319 5.684102 6.108455 5.413440 46 H 3.330107 3.685639 4.786439 5.491673 5.258174 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665144 3.207545 3.967098 4.283928 3.886534 31 32 33 34 35 31 C 0.000000 32 H 6.367494 0.000000 33 H 2.967401 4.162700 0.000000 34 H 4.428420 4.980541 4.932098 0.000000 35 H 2.821924 7.100081 4.716069 3.479358 0.000000 36 H 7.828970 8.726833 8.489345 5.173014 5.219205 37 H 9.082129 8.318456 9.186178 5.559764 6.815241 38 H 10.966861 9.037744 10.804980 6.943626 8.936745 39 H 9.374907 7.315678 9.416734 4.961809 8.060796 40 H 7.074139 6.428979 7.512125 2.703606 5.604226 41 H 3.371227 5.059676 4.087973 3.175956 4.531264 42 H 3.392060 7.736230 4.618916 6.934167 6.071243 43 H 2.137743 7.857232 3.942998 6.552919 4.572523 44 H 2.796423 5.163138 2.685923 3.641471 2.566117 45 H 4.096029 4.612442 3.793745 2.552435 3.055015 46 H 4.260372 7.308495 6.156639 2.616854 3.063773 47 H 4.433687 8.528815 6.746340 3.864067 2.517577 48 H 3.080087 7.765522 5.621149 3.718295 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324877 0.000000 38 H 4.727038 2.462672 0.000000 39 H 6.304071 4.963808 4.307661 0.000000 40 H 4.757198 4.302147 4.962720 2.477870 0.000000 41 H 8.186047 8.732866 9.992841 7.244914 5.378742 42 H 11.087037 12.184204 13.835372 11.496080 9.443901 43 H 9.714274 11.113964 13.068395 11.479279 9.188712 44 H 5.967029 7.011906 8.965493 8.253142 6.074431 45 H 4.770633 5.427600 7.243583 6.627020 4.574476 46 H 5.814316 6.861342 8.425341 6.309369 3.968364 47 H 5.432844 7.012129 8.900832 7.515771 5.117359 48 H 6.732160 8.111853 9.907823 8.018684 5.635094 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955477 4.508714 0.000000 45 H 4.539952 7.164071 6.067124 1.773242 0.000000 46 H 3.523953 6.455657 6.093241 4.759036 4.400001 47 H 4.917071 6.926144 6.014926 4.912510 4.844436 48 H 3.562909 5.188882 4.586889 4.420658 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970002248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425967783 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000012 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 3.22D-15 for 2128. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1095 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2128. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2345 1313. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000287 -0.000003030 -0.000001882 2 9 -0.000000495 -0.000001551 -0.000000950 3 9 0.000002173 0.000002674 0.000001284 4 8 0.000000652 0.000000771 0.000000331 5 7 -0.000002147 0.000000840 0.000000987 6 7 -0.000002267 0.000001384 0.000001209 7 7 -0.000002743 0.000002336 0.000002036 8 7 0.000000362 -0.000000898 -0.000000732 9 7 0.000000087 0.000001892 0.000001177 10 6 -0.000002708 0.000002261 0.000002008 11 6 -0.000002367 0.000000826 0.000001090 12 6 -0.000001382 -0.000000306 0.000000076 13 6 0.000000053 -0.000000067 -0.000000148 14 6 0.000000754 -0.000001296 -0.000000978 15 6 0.000002313 -0.000001089 -0.000001161 16 6 0.000000542 -0.000001643 -0.000001041 17 6 -0.000000386 -0.000002587 -0.000001575 18 6 0.000000057 -0.000001370 -0.000000935 19 6 0.000000043 0.000001340 0.000000801 20 6 0.000000005 -0.000000736 -0.000000502 21 6 -0.000000696 -0.000001127 -0.000000557 22 6 -0.000000663 -0.000000490 -0.000000177 23 6 0.000000078 0.000000625 0.000000383 24 6 0.000000782 0.000001062 0.000000587 25 6 0.000000745 0.000000376 0.000000104 26 6 0.000000560 0.000000181 0.000000069 27 6 0.000001151 0.000001289 0.000000665 28 6 0.000001433 0.000001666 0.000000792 29 6 0.000001151 0.000000925 0.000000357 30 6 0.000000449 -0.000000164 -0.000000153 31 6 0.000000190 -0.000000470 -0.000000342 32 1 -0.000002988 0.000003054 0.000002540 33 1 -0.000002284 0.000000743 0.000000887 34 1 0.000000554 0.000000436 0.000000174 35 1 0.000000351 -0.000001982 -0.000001320 36 1 -0.000000735 -0.000003194 -0.000001903 37 1 -0.000001331 -0.000001965 -0.000000983 38 1 -0.000001268 -0.000000778 -0.000000256 39 1 0.000001355 0.000001907 0.000000944 40 1 0.000001332 0.000000704 0.000000174 41 1 0.000001475 0.000001869 0.000000918 42 1 0.000001385 0.000001224 0.000000513 43 1 0.000000177 -0.000000749 -0.000000518 44 1 -0.000001814 -0.000001009 -0.000000269 45 1 -0.000001698 -0.000000651 -0.000000089 46 1 0.000002712 -0.000000405 -0.000000787 47 1 0.000002729 -0.000001903 -0.000001750 48 1 0.000002607 -0.000000922 -0.000001100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003194 RMS 0.000001353 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 0.000000037 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 17 28 DE= -7.73D-12 DEPred=-1.06D-11 R= 7.29D-01 Trust test= 7.29D-01 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00232 0.00290 0.00344 0.00451 0.00720 Eigenvalues --- 0.00863 0.00960 0.01375 0.01555 0.01651 Eigenvalues --- 0.01806 0.01887 0.02043 0.02064 0.02125 Eigenvalues --- 0.02133 0.02150 0.02170 0.02178 0.02185 Eigenvalues --- 0.02196 0.02202 0.02210 0.02217 0.02227 Eigenvalues --- 0.02233 0.02240 0.02244 0.02288 0.02398 Eigenvalues --- 0.02478 0.02504 0.02557 0.03237 0.04670 Eigenvalues --- 0.04740 0.04891 0.05165 0.05482 0.05553 Eigenvalues --- 0.05637 0.05980 0.06291 0.06729 0.07129 Eigenvalues --- 0.07320 0.08455 0.08479 0.09369 0.12558 Eigenvalues --- 0.15091 0.15632 0.15748 0.15910 0.15990 Eigenvalues --- 0.15998 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16015 0.16085 0.16190 0.16782 0.18358 Eigenvalues --- 0.19171 0.20420 0.21000 0.22024 0.22072 Eigenvalues --- 0.22580 0.22940 0.23390 0.23613 0.23934 Eigenvalues --- 0.24234 0.24733 0.24941 0.24987 0.25004 Eigenvalues --- 0.25183 0.25564 0.25688 0.25844 0.26589 Eigenvalues --- 0.27581 0.28455 0.29659 0.30108 0.30513 Eigenvalues --- 0.31459 0.33329 0.34411 0.34473 0.34519 Eigenvalues --- 0.34606 0.34724 0.34873 0.34960 0.35296 Eigenvalues --- 0.35360 0.35387 0.35419 0.35440 0.35453 Eigenvalues --- 0.35671 0.35918 0.35924 0.36485 0.36944 Eigenvalues --- 0.40841 0.41087 0.41759 0.42119 0.42306 Eigenvalues --- 0.42853 0.43735 0.45373 0.46127 0.46428 Eigenvalues --- 0.46670 0.46907 0.47087 0.47301 0.47608 Eigenvalues --- 0.47786 0.48322 0.49274 0.50296 0.52361 Eigenvalues --- 0.52632 0.54002 0.54251 0.55896 0.59398 Eigenvalues --- 0.64113 0.67411 1.26124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.87908847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32036475D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 -0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 -0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 -0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 -0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 -0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 -0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 -0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 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A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 -0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 -0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 -0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00001 -0.00001 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 0.00000 0.00000 0.00000 0.00000 0.00857 D9 3.06121 0.00000 0.00000 -0.00000 -0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.642517D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983386 6.705347 2 9 0 -2.015821 10.796393 2.824372 3 9 0 2.461906 9.478490 0.052739 4 8 0 1.049061 8.394235 4.505520 5 7 0 1.083587 11.158337 5.096601 6 7 0 2.107070 10.873408 5.928139 7 7 0 2.704443 12.485585 4.457011 8 7 0 -0.529293 7.361552 6.476197 9 7 0 3.815248 4.266439 11.913518 10 6 0 3.051370 11.696183 5.506341 11 6 0 1.457802 12.111879 4.225238 12 6 0 -0.144641 10.403716 5.144055 13 6 0 -0.084436 9.167520 4.203924 14 6 0 -1.387742 8.321470 4.371863 15 6 0 -1.376299 7.099208 3.446650 16 6 0 -1.519538 7.873713 5.799364 17 6 0 -2.201486 7.296347 8.061288 18 6 0 -0.888086 7.035864 7.764222 19 6 0 3.016503 4.738424 11.211703 20 6 0 0.111994 6.451376 8.664037 21 6 0 -0.089778 6.418172 10.052226 22 6 0 0.857426 5.854162 10.892027 23 6 0 2.034942 5.317658 10.349718 24 6 0 2.252418 5.352691 8.964999 25 6 0 1.295659 5.915998 8.134338 26 6 0 0.061836 9.644873 2.768032 27 6 0 1.202550 9.324513 2.032178 28 6 0 1.349009 9.801973 0.737667 29 6 0 0.392145 10.601093 0.127931 30 6 0 -0.751298 10.927088 0.851522 31 6 0 -0.895475 10.448479 2.144773 32 1 0 4.023665 11.731595 5.978942 33 1 0 0.798767 12.498482 3.461008 34 1 0 0.851649 7.943414 5.351500 35 1 0 -2.242824 8.955949 4.124740 36 1 0 -2.739600 7.103856 8.978920 37 1 0 -0.985787 6.852591 10.484247 38 1 0 0.697614 5.833792 11.965112 39 1 0 3.164679 4.936673 8.549748 40 1 0 1.455252 5.938349 7.061681 41 1 0 1.971919 8.707466 2.479583 42 1 0 0.541092 10.957474 -0.885619 43 1 0 -1.532120 11.548538 0.425907 44 1 0 -0.974359 11.057414 4.872951 45 1 0 -0.277744 10.078348 6.177000 46 1 0 -0.497673 6.482885 3.650286 47 1 0 -2.273080 6.493712 3.600655 48 1 0 -1.346262 7.412249 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892339 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622499 4.241476 4.795727 0.000000 5 N 5.413716 3.860098 5.492012 2.826805 0.000000 6 N 5.915551 5.161155 6.049135 3.047872 1.349132 7 N 7.603653 5.272548 5.338450 4.413817 2.190396 8 N 2.553814 5.229122 7.395236 2.727857 4.349741 9 N 9.344982 12.619597 13.025939 8.920142 10.071275 10 C 7.196429 5.803361 5.916706 3.989203 2.080706 11 C 6.559602 3.969758 5.035148 3.750533 1.344824 12 C 4.052619 3.006067 5.794104 2.422946 1.442306 13 C 4.016751 2.878652 4.879846 1.404901 2.474774 14 C 2.853896 2.985708 5.900282 2.441551 3.831518 15 C 3.744740 3.803339 5.649021 2.946298 5.024928 16 C 1.735412 4.199872 7.172929 2.922787 4.249575 17 C 1.715008 6.301594 9.520811 4.941145 5.873333 18 C 2.541795 6.309951 8.755333 4.027016 5.291359 19 C 8.184294 11.505241 12.136650 7.887248 9.074465 20 C 3.980050 7.583433 9.425496 4.684663 5.985489 21 C 4.700577 8.667199 10.764125 5.997311 6.957310 22 C 6.075184 9.887783 11.541243 6.875767 7.859541 23 C 6.759743 10.151652 11.114072 6.677720 7.912891 24 C 6.290350 9.249814 9.823161 5.530463 7.073627 25 C 4.973048 7.935987 8.908633 4.401227 6.062585 26 C 5.254621 2.376096 3.627787 2.357450 2.959186 27 C 6.423533 3.626557 2.351142 2.646959 3.573199 28 C 7.602386 4.082314 1.346221 4.033411 4.572797 29 C 7.848041 3.620392 2.355802 4.946215 5.047404 30 C 6.926011 2.346963 3.614025 4.796700 4.630440 31 C 5.593401 1.355755 4.073021 3.684327 3.624069 32 H 7.990439 6.877594 6.529583 4.707144 3.122692 33 H 6.731212 3.350271 4.847957 4.242463 2.133606 34 H 4.078724 4.769512 5.746848 0.978721 3.233342 35 H 2.858691 2.264889 6.244096 3.361105 4.106098 36 H 2.451174 7.213677 10.600532 6.002528 6.791758 37 H 4.426988 8.676879 11.295942 6.500958 7.200590 38 H 6.776863 10.749105 12.581780 7.894612 8.699207 39 H 7.115727 9.692978 9.660288 5.725937 7.413789 40 H 4.911154 7.321456 7.916516 3.567959 5.589986 41 H 6.561847 4.514926 2.593094 2.248154 3.693871 42 H 8.886861 4.508634 2.599507 5.991043 6.010125 43 H 7.367735 2.559751 4.514045 5.766746 5.367454 44 H 4.110089 2.312888 6.126611 3.364782 2.072522 45 H 3.472013 3.844036 6.735881 2.718547 2.046182 46 H 4.221925 4.646854 5.538511 2.603280 5.143156 47 H 3.518566 4.379711 6.626968 3.932861 5.938333 48 H 4.645932 3.475779 4.927474 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425371 6.386695 0.000000 9 N 9.077151 11.152925 7.617035 0.000000 10 C 1.321581 1.358163 5.705331 9.840555 0.000000 11 C 2.203458 1.321926 5.619695 11.234684 2.086501 12 C 2.430143 3.594925 3.343250 9.958540 3.466440 13 C 3.268894 4.341826 2.936434 9.933075 4.233641 14 C 4.598705 5.838928 2.467103 10.019528 5.690470 15 C 5.704054 6.832740 3.156643 10.327855 6.706621 16 C 4.708188 6.396349 1.304223 8.880048 5.965764 17 C 5.992441 7.999196 2.304994 7.760226 7.312921 18 C 5.202778 7.317333 1.376160 6.856218 6.506606 19 C 8.147462 10.283080 6.471359 1.163318 8.997932 20 C 5.569545 7.799458 2.454855 5.389543 6.791096 21 C 6.456265 8.713644 3.724396 4.831521 7.641288 22 C 7.169005 9.423199 4.867727 3.508992 8.243071 23 C 7.100839 9.303300 5.075132 2.592301 8.073228 24 C 6.302536 8.450116 4.238818 3.509436 7.269150 25 C 5.486494 7.659431 2.858235 4.832347 6.587825 26 C 3.959615 4.231508 4.394710 11.254136 4.543514 27 C 4.289026 4.257684 5.157693 11.403999 4.594863 28 C 5.353842 4.782519 6.512633 12.713147 5.406137 29 C 6.054546 5.257276 7.186386 13.811065 6.099015 30 C 5.826250 5.231693 6.663280 13.696180 6.059632 31 C 4.848680 4.738740 5.331458 12.483466 5.332401 32 H 2.100572 2.150610 6.330400 9.538930 1.081648 33 H 3.230983 2.150300 6.102717 12.178284 3.146632 34 H 3.239361 4.986409 1.873635 8.084748 4.352704 35 H 5.084336 6.086393 3.317776 10.925054 6.119330 36 H 6.856165 8.890909 3.348953 7.721971 8.166004 37 H 6.818420 9.037477 4.065943 5.637458 8.033591 38 H 7.989326 10.229628 5.828168 3.489828 9.034574 39 H 6.575424 8.599325 4.881094 3.491046 7.413916 40 H 5.105349 7.156192 2.511318 5.648467 6.174085 41 H 4.074568 4.326776 4.903108 10.588660 4.388497 42 H 6.991898 5.963128 8.262730 14.809050 6.906832 43 H 6.631294 5.922527 7.425801 14.614668 6.844048 44 H 3.262282 3.968156 4.053132 10.891615 4.125010 45 H 2.526142 4.200785 2.744773 9.134469 3.761672 46 H 5.590168 6.851040 2.959531 9.580967 6.574125 47 H 6.616996 7.836557 3.473137 10.541924 7.684212 48 H 6.029478 6.810231 4.157808 11.271599 6.880562 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413361 2.953081 2.505770 1.501871 2.481056 17 C 7.162054 4.732505 4.781469 3.914705 4.691981 18 C 6.617668 4.331329 4.226764 3.662041 4.345549 19 C 10.276579 8.882832 8.851083 8.889263 9.228546 20 C 7.318158 5.298786 5.225766 4.916220 5.464049 21 C 8.292592 6.322793 6.462320 6.129746 6.764066 22 C 9.163271 7.398767 7.523043 7.323997 7.872313 23 C 9.165357 7.597203 7.555394 7.514812 7.903343 24 C 8.293574 6.771880 6.533119 6.569727 6.831551 25 C 7.327776 5.581745 5.284431 5.209910 5.523927 26 C 3.187207 2.502791 1.520213 2.534748 3.001528 27 C 3.555851 3.558565 2.529320 3.631781 3.688248 28 C 4.184573 4.691411 3.804238 4.784252 4.697960 29 C 4.495111 5.048623 4.346950 5.135722 5.138530 30 C 4.203072 4.366669 3.844396 4.425732 4.666688 31 C 3.554314 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157680 6.595072 7.551895 33 H 1.080665 2.847930 3.525235 4.801865 5.820934 34 H 4.360274 2.662464 1.921360 2.473356 3.050392 35 H 4.864630 2.745434 2.170177 1.093068 2.158276 36 H 8.080592 5.685867 5.840308 4.953290 5.697773 37 H 8.532668 6.468050 6.753798 6.299239 7.052736 38 H 9.994894 8.253509 8.483006 8.258007 8.858137 39 H 8.549760 7.241471 6.880625 7.045290 7.165099 40 H 6.793960 5.116293 4.578751 4.582249 4.736426 41 H 3.860266 3.802171 2.722792 3.875182 3.838265 42 H 5.319198 6.093755 5.431267 6.189510 6.109923 43 H 4.867433 5.049420 4.694513 5.099547 5.380121 44 H 2.728889 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752678 4.187709 46 H 5.986654 4.210569 2.772100 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769028 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532129 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202885 6.705507 27 C 4.868909 7.214644 6.516518 10.420475 7.309295 28 C 6.129235 8.515844 7.875813 11.752680 8.693909 29 C 6.577103 8.976994 8.524247 12.810469 9.495459 30 C 5.864677 8.201589 7.933836 12.642359 9.045035 31 C 4.513858 6.829843 6.574512 11.406907 7.713147 32 H 6.755931 7.922127 7.025839 8.792076 7.098706 33 H 5.677229 7.564807 7.155649 11.189732 8.006913 34 H 2.414119 4.133193 3.109912 7.021433 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611605 2.942188 37 H 4.824491 2.746921 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889413 7.110837 6.237090 9.648542 6.840814 42 H 7.644918 10.048519 9.604235 13.825680 10.568111 43 H 6.509880 8.765171 8.638859 13.542563 9.826035 44 H 3.360270 5.081039 4.953762 9.799816 6.063669 45 H 2.558334 3.871802 3.485470 8.044569 4.414994 46 H 2.756293 4.798087 4.169254 8.518662 5.050781 47 H 2.703063 4.532836 4.421248 9.433386 5.597161 48 H 3.435157 5.726934 5.397136 10.189870 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968317 9.000097 8.949855 7.850088 6.650118 27 C 8.627752 9.521521 9.269802 8.058635 6.990208 28 C 10.014051 10.905865 10.628786 9.396874 8.355500 29 C 10.780571 11.773512 11.623183 10.445100 9.320354 30 C 10.267468 11.363728 11.377371 10.291974 9.074165 31 C 8.911809 10.034683 10.111073 9.076992 7.824280 32 H 7.857768 8.289010 8.012321 7.262525 6.775612 33 H 9.011317 9.968474 10.027296 9.136156 8.088016 34 H 5.030852 5.921355 5.768618 4.661692 3.471563 35 H 6.797868 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261492 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175352 8.952802 8.569352 7.307108 6.342388 42 H 11.859161 12.839657 12.659854 11.461976 10.360766 43 H 11.003047 12.152182 12.248666 11.208361 9.956996 44 H 7.009276 8.164469 8.485026 7.726630 6.497984 45 H 5.333816 6.431472 6.739752 6.042061 4.861268 46 H 6.415248 7.394214 7.256327 6.089870 4.862522 47 H 6.811409 7.960728 8.092713 7.110432 5.798615 48 H 7.818390 8.910809 8.889417 7.764965 6.488755 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510030 5.415688 6.192591 6.978559 7.052513 33 H 3.027600 3.504094 3.871758 3.856790 3.417806 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761654 4.047871 5.008920 5.062019 4.101706 36 H 7.271860 8.290301 9.587221 10.018907 9.199187 37 H 8.272505 9.073957 10.447293 11.099696 10.461640 38 H 9.975712 10.540554 11.925866 12.764769 12.310682 39 H 8.076077 8.098260 9.380640 10.521388 10.511072 40 H 5.840835 6.068432 7.411614 8.423079 8.265740 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976415 4.906602 4.958909 4.029719 45 H 3.453155 4.465321 5.684105 6.108457 5.413440 46 H 3.330104 3.685631 4.786431 5.491666 5.258169 47 H 4.009353 4.749059 5.679860 6.002817 5.434002 48 H 2.665142 3.207540 3.967091 4.283921 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367510 0.000000 33 H 2.967397 4.162700 0.000000 34 H 4.428419 4.980530 4.932079 0.000000 35 H 2.821926 7.100082 4.716074 3.479358 0.000000 36 H 7.828976 8.726832 8.489369 5.173017 5.219205 37 H 9.082147 8.318477 9.186218 5.559780 6.815247 38 H 10.966874 9.037750 10.805003 6.943637 8.936749 39 H 9.374890 7.315591 9.416675 4.961793 8.060792 40 H 7.074121 6.428900 7.512068 2.703579 5.604222 41 H 3.371227 5.059696 4.087943 3.175955 4.531262 42 H 3.392060 7.736263 4.618903 6.934166 6.071242 43 H 2.137743 7.857255 3.943003 6.552919 4.572525 44 H 2.796423 5.163137 2.685933 3.641471 2.566122 45 H 4.096028 4.612437 3.793750 2.552435 3.055011 46 H 4.260370 7.308494 6.156621 2.616857 3.063772 47 H 4.433686 8.528814 6.746333 3.864068 2.517577 48 H 3.080085 7.765528 5.621136 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324867 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304076 4.963808 4.307661 0.000000 40 H 4.757205 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732882 9.992853 7.244892 5.378715 42 H 11.087039 12.184222 13.835386 11.496060 9.443880 43 H 9.714280 11.113983 13.068408 11.479263 9.188695 44 H 5.967049 7.011941 8.965516 8.253117 6.074404 45 H 4.770649 5.427634 7.243605 6.626993 4.574443 46 H 5.814309 6.861338 8.425341 6.309383 3.968382 47 H 5.432831 7.012115 8.900823 7.515791 5.117381 48 H 6.732153 8.111852 9.907824 8.018694 5.635104 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955477 4.508714 0.000000 45 H 4.539955 7.164073 6.067124 1.773242 0.000000 46 H 3.523945 6.455649 6.093237 4.759039 4.400001 47 H 4.917064 6.926138 6.014925 4.912514 4.844434 48 H 3.562904 5.188875 4.586886 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970616891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426582473 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000013 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2400 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3117 1520. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000129 -0.000003038 -0.000001876 2 9 -0.000000440 -0.000001563 -0.000000923 3 9 0.000002172 0.000002703 0.000001291 4 8 0.000000646 0.000000771 0.000000273 5 7 -0.000002058 0.000000746 0.000000642 6 7 -0.000002042 0.000001425 0.000001580 7 7 -0.000002900 0.000001989 0.000001868 8 7 0.000000421 -0.000000854 -0.000000680 9 7 0.000000098 0.000001880 0.000001184 10 6 -0.000002719 0.000002310 0.000001985 11 6 -0.000002355 0.000001428 0.000001324 12 6 -0.000001499 -0.000000553 -0.000000041 13 6 0.000000202 -0.000000137 -0.000000132 14 6 0.000000766 -0.000001308 -0.000000920 15 6 0.000002298 -0.000001060 -0.000001091 16 6 0.000000232 -0.000001672 -0.000001245 17 6 -0.000000434 -0.000002516 -0.000001661 18 6 -0.000000037 -0.000001506 -0.000000757 19 6 0.000000017 0.000001360 0.000000770 20 6 0.000000035 -0.000000697 -0.000000398 21 6 -0.000000732 -0.000001109 -0.000000634 22 6 -0.000000527 -0.000000508 -0.000000206 23 6 0.000000007 0.000000645 0.000000469 24 6 0.000000758 0.000001023 0.000000577 25 6 0.000000802 0.000000347 0.000000098 26 6 0.000000485 0.000000216 0.000000054 27 6 0.000001305 0.000001295 0.000000508 28 6 0.000001364 0.000001645 0.000000873 29 6 0.000001184 0.000000937 0.000000343 30 6 0.000000542 -0.000000168 -0.000000238 31 6 0.000000006 -0.000000461 -0.000000313 32 1 -0.000003011 0.000003038 0.000002523 33 1 -0.000002277 0.000000726 0.000000950 34 1 0.000000562 0.000000410 0.000000278 35 1 0.000000353 -0.000001940 -0.000001336 36 1 -0.000000652 -0.000003183 -0.000001902 37 1 -0.000001310 -0.000001925 -0.000000998 38 1 -0.000001254 -0.000000749 -0.000000261 39 1 0.000001338 0.000001871 0.000000947 40 1 0.000001301 0.000000668 0.000000161 41 1 0.000001451 0.000001887 0.000000926 42 1 0.000001376 0.000001225 0.000000538 43 1 0.000000161 -0.000000750 -0.000000510 44 1 -0.000001850 -0.000000994 -0.000000347 45 1 -0.000001701 -0.000000596 -0.000000020 46 1 0.000002716 -0.000000413 -0.000000798 47 1 0.000002725 -0.000001924 -0.000001767 48 1 0.000002606 -0.000000917 -0.000001108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003183 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000049 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 17 29 DE= 2.91D-11 DEPred=-8.64D-12 R=-3.37D+00 Trust test=-3.37D+00 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00248 0.00292 0.00352 0.00498 0.00646 Eigenvalues --- 0.00873 0.00964 0.01410 0.01537 0.01651 Eigenvalues --- 0.01806 0.01888 0.02043 0.02064 0.02124 Eigenvalues --- 0.02133 0.02152 0.02170 0.02179 0.02186 Eigenvalues --- 0.02196 0.02202 0.02211 0.02217 0.02228 Eigenvalues --- 0.02234 0.02241 0.02244 0.02289 0.02412 Eigenvalues --- 0.02476 0.02529 0.02548 0.03236 0.04673 Eigenvalues --- 0.04742 0.04905 0.05166 0.05465 0.05551 Eigenvalues --- 0.05637 0.05979 0.06286 0.06708 0.07109 Eigenvalues --- 0.07259 0.08447 0.08483 0.09366 0.12525 Eigenvalues --- 0.14890 0.15649 0.15742 0.15905 0.15986 Eigenvalues --- 0.15999 0.16000 0.16002 0.16003 0.16010 Eigenvalues --- 0.16015 0.16085 0.16186 0.16758 0.18344 Eigenvalues --- 0.19145 0.20536 0.20992 0.22021 0.22155 Eigenvalues --- 0.22646 0.22944 0.23384 0.23611 0.23927 Eigenvalues --- 0.24250 0.24734 0.24941 0.24992 0.25004 Eigenvalues --- 0.25187 0.25561 0.25719 0.25854 0.26612 Eigenvalues --- 0.27483 0.28414 0.29658 0.30116 0.30497 Eigenvalues --- 0.31427 0.33348 0.34405 0.34470 0.34514 Eigenvalues --- 0.34610 0.34731 0.34872 0.34956 0.35296 Eigenvalues --- 0.35360 0.35388 0.35423 0.35438 0.35454 Eigenvalues --- 0.35670 0.35916 0.35925 0.36493 0.36939 Eigenvalues --- 0.40727 0.41136 0.41792 0.42089 0.42311 Eigenvalues --- 0.42835 0.43693 0.45371 0.46109 0.46440 Eigenvalues --- 0.46651 0.46871 0.47097 0.47277 0.47633 Eigenvalues --- 0.47781 0.48273 0.49239 0.50248 0.52308 Eigenvalues --- 0.52718 0.54047 0.54359 0.55887 0.59371 Eigenvalues --- 0.63922 0.67379 1.26047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.43984433D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48448014D-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 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 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 0.000140 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.274188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995615 7.983399 6.705351 2 9 0 -2.015821 10.796382 2.824368 3 9 0 2.461924 9.478507 0.052750 4 8 0 1.049065 8.394233 4.505522 5 7 0 1.083577 11.158343 5.096598 6 7 0 2.107072 10.873415 5.928121 7 7 0 2.704413 12.485614 4.457004 8 7 0 -0.529293 7.361543 6.476195 9 7 0 3.815239 4.266415 11.913515 10 6 0 3.051360 11.696204 5.506322 11 6 0 1.457772 12.111901 4.225243 12 6 0 -0.144643 10.403711 5.144057 13 6 0 -0.084434 9.167515 4.203925 14 6 0 -1.387738 8.321463 4.371861 15 6 0 -1.376290 7.099200 3.446650 16 6 0 -1.519536 7.873709 5.799363 17 6 0 -2.201480 7.296362 8.061294 18 6 0 -0.888084 7.035866 7.764224 19 6 0 3.016496 4.738406 11.211700 20 6 0 0.111994 6.451373 8.664038 21 6 0 -0.089761 6.418201 10.052230 22 6 0 0.857440 5.854186 10.892030 23 6 0 2.034937 5.317645 10.349717 24 6 0 2.252397 5.352646 8.964995 25 6 0 1.295641 5.915959 8.134334 26 6 0 0.061841 9.644871 2.768034 27 6 0 1.202560 9.324518 2.032184 28 6 0 1.349021 9.801982 0.737675 29 6 0 0.392156 10.601099 0.127937 30 6 0 -0.751292 10.927086 0.851523 31 6 0 -0.895472 10.448474 2.144772 32 1 0 4.023660 11.731620 5.978911 33 1 0 0.798724 12.498506 3.461026 34 1 0 0.851652 7.943409 5.351501 35 1 0 -2.242821 8.955939 4.124735 36 1 0 -2.739592 7.103880 8.978929 37 1 0 -0.985755 6.852649 10.484253 38 1 0 0.697641 5.833841 11.965117 39 1 0 3.164643 4.936599 8.549741 40 1 0 1.455221 5.938287 7.061675 41 1 0 1.971929 8.707475 2.479591 42 1 0 0.541105 10.957483 -0.885612 43 1 0 -1.532115 11.548533 0.425906 44 1 0 -0.974368 11.057403 4.872955 45 1 0 -0.277742 10.078343 6.177002 46 1 0 -0.497663 6.482879 3.650289 47 1 0 -2.273070 6.493701 3.600652 48 1 0 -1.346250 7.412239 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892330 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622496 4.241476 4.795727 0.000000 5 N 5.413702 3.860092 5.492002 2.826812 0.000000 6 N 5.915547 5.161150 6.049105 3.047870 1.349132 7 N 7.603638 5.272534 5.338441 4.413834 2.190396 8 N 2.553814 5.229123 7.395238 2.727859 4.349751 9 N 9.344981 12.619600 13.025939 8.920143 10.071296 10 C 7.196422 5.803350 5.916676 3.989210 2.080706 11 C 6.559582 3.969747 5.035155 3.750553 1.344824 12 C 4.052603 3.006069 5.794100 2.422946 1.442306 13 C 4.016745 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985707 5.900285 2.441551 3.831519 15 C 3.744750 3.803339 5.649030 2.946297 5.024930 16 C 1.735412 4.199870 7.172932 2.922787 4.249577 17 C 1.715008 6.301587 9.520812 4.941141 5.873323 18 C 2.541795 6.309948 8.755334 4.027014 5.291361 19 C 8.184293 11.505244 12.136650 7.887248 9.074484 20 C 3.980050 7.583432 9.425496 4.684662 5.985496 21 C 4.700578 8.667188 10.764114 5.997299 6.957295 22 C 6.075185 9.887775 11.541233 6.875758 7.859533 23 C 6.759742 10.151653 11.114072 6.677720 7.912907 24 C 6.290349 9.249824 9.823173 5.530475 7.073666 25 C 4.973046 7.935997 8.908645 4.401241 6.062624 26 C 5.254616 2.376096 3.627787 2.357450 2.959181 27 C 6.423532 3.626557 2.351141 2.646959 3.573192 28 C 7.602385 4.082314 1.346221 4.033411 4.572787 29 C 7.848039 3.620391 2.355802 4.946215 5.047393 30 C 6.926007 2.346963 3.614024 4.796700 4.630430 31 C 5.593395 1.355755 4.073021 3.684327 3.624062 32 H 7.990437 6.877582 6.529542 4.707148 3.122692 33 H 6.731184 3.350258 4.847986 4.242487 2.133606 34 H 4.078721 4.769513 5.746848 0.978721 3.233352 35 H 2.858690 2.264887 6.244098 3.361105 4.106096 36 H 2.451175 7.213669 10.600532 6.002524 6.791744 37 H 4.426989 8.676859 11.295922 6.500938 7.200553 38 H 6.776864 10.749092 12.581763 7.894597 8.699185 39 H 7.115726 9.692995 9.660310 5.725960 7.413847 40 H 4.911151 7.321475 7.916542 3.567990 5.590048 41 H 6.561847 4.514926 2.593094 2.248154 3.693866 42 H 8.886860 4.508634 2.599507 5.991043 6.010113 43 H 7.367729 2.559751 4.514045 5.766746 5.367444 44 H 4.110062 2.312891 6.126612 3.364782 2.072521 45 H 3.471999 3.844042 6.735876 2.718545 2.046183 46 H 4.221934 4.646855 5.538522 2.603280 5.143160 47 H 3.518583 4.379709 6.626978 3.932860 5.938334 48 H 4.645941 3.475779 4.927483 3.337078 5.216350 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425387 6.386712 0.000000 9 N 9.077181 11.152969 7.617035 0.000000 10 C 1.321581 1.358163 5.705350 9.840599 0.000000 11 C 2.203459 1.321926 5.619707 11.234714 2.086501 12 C 2.430144 3.594924 3.343252 9.958545 3.466441 13 C 3.268890 4.341831 2.936435 9.933076 4.233640 14 C 4.598707 5.838930 2.467103 10.019527 5.690472 15 C 5.704052 6.832745 3.156639 10.327848 6.706622 16 C 4.708196 6.396354 1.304223 8.880048 5.965772 17 C 5.992441 7.999189 2.304994 7.760225 7.312921 18 C 5.202789 7.317342 1.376159 6.856217 6.506619 19 C 8.147490 10.283120 6.471358 1.163318 8.997973 20 C 5.569563 7.799476 2.454855 5.389542 6.791119 21 C 6.456259 8.713636 3.724394 4.831521 7.641285 22 C 7.169005 9.423200 4.867726 3.508992 8.243077 23 C 7.100865 9.303335 5.075132 2.592301 8.073265 24 C 6.302588 8.450179 4.238819 3.509436 7.269215 25 C 5.486544 7.659488 2.858238 4.832346 6.587885 26 C 3.959601 4.231504 4.394711 11.254137 4.543502 27 C 4.289004 4.257681 5.157695 11.403999 4.594844 28 C 5.353816 4.782508 6.512635 12.713148 5.406110 29 C 6.054522 5.257258 7.186388 13.811066 6.098987 30 C 5.826231 5.231673 6.663281 13.696182 6.059608 31 C 4.848667 4.738727 5.331459 12.483468 5.332385 32 H 2.100572 2.150610 6.330422 9.538985 1.081648 33 H 3.230984 2.150299 6.102726 12.178311 3.146632 34 H 3.239368 4.986429 1.873636 8.084748 4.352718 35 H 5.084337 6.086389 3.317777 10.925054 6.119329 36 H 6.856163 8.890897 3.348953 7.721969 8.166000 37 H 6.818392 9.037442 4.065939 5.637459 8.033562 38 H 7.989313 10.229613 5.828165 3.489828 9.034563 39 H 6.575495 8.599415 4.881097 3.491045 7.414007 40 H 5.105423 7.156276 2.511323 5.648467 6.174172 41 H 4.074545 4.326781 4.903110 10.588660 4.388482 42 H 6.991872 5.963106 8.262732 14.809050 6.906801 43 H 6.631277 5.922503 7.425802 14.614670 6.844025 44 H 3.262284 3.968152 4.053129 10.891617 4.125010 45 H 2.526147 4.200785 2.744776 9.134471 3.761676 46 H 5.590167 6.851052 2.959526 9.580957 6.574130 47 H 6.616997 7.836561 3.473133 10.541916 7.684215 48 H 6.029471 6.810233 4.157804 11.271591 6.880557 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323892 1.554238 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810790 3.913814 2.553485 1.532995 0.000000 16 C 5.413362 2.953078 2.505769 1.501871 2.481056 17 C 7.162040 4.732490 4.781464 3.914705 4.691987 18 C 6.617670 4.331323 4.226761 3.662040 4.345549 19 C 10.276606 8.882837 8.851084 8.889262 9.228539 20 C 7.318168 5.298783 5.225765 4.916219 5.464047 21 C 8.292578 6.322773 6.462308 6.129742 6.764067 22 C 9.163265 7.398753 7.523033 7.323993 7.872312 23 C 9.165381 7.597206 7.555395 7.514811 7.903337 24 C 8.293624 6.771900 6.533131 6.569729 6.831541 25 C 7.327822 5.581765 5.284444 5.209912 5.523917 26 C 3.187211 2.502790 1.520213 2.534749 3.001530 27 C 3.555861 3.558563 2.529320 3.631784 3.688255 28 C 4.184577 4.691408 3.804238 4.784255 4.697967 29 C 4.495107 5.048621 4.346950 5.135724 5.138536 30 C 4.203063 4.366668 3.844397 4.425733 4.666692 31 C 3.554308 3.092160 2.557097 3.118722 3.625425 32 H 3.131093 4.453658 5.157678 6.595075 7.551895 33 H 1.080665 2.847929 3.525247 4.801868 5.820945 34 H 4.360294 2.662466 1.921360 2.473355 3.050389 35 H 4.864626 2.745435 2.170178 1.093068 2.158276 36 H 8.080573 5.685849 5.840301 4.953290 5.697782 37 H 8.532628 6.468014 6.753777 6.299233 7.052741 38 H 9.994873 8.253485 8.482991 8.258003 8.858138 39 H 8.549833 7.241504 6.880645 7.045293 7.165086 40 H 6.794031 5.116331 4.578776 4.582253 4.736410 41 H 3.860282 3.802167 2.722791 3.875185 3.838271 42 H 5.319192 6.093753 5.431267 6.189512 6.109930 43 H 4.867420 5.049420 4.694513 5.099548 5.380125 44 H 2.728883 1.090528 2.193458 2.811999 4.226494 45 H 3.310095 1.091126 2.181745 2.752681 4.187711 46 H 5.986667 4.210569 2.772101 2.166400 1.092386 47 H 6.772995 4.711738 3.507613 2.172392 1.092959 48 H 5.769034 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032219 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451260 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451290 2.424686 25 C 4.148506 3.760413 2.481900 3.717278 1.402952 26 C 3.850549 6.217453 5.715871 10.202887 6.705506 27 C 4.868911 7.214643 6.516518 10.420476 7.309294 28 C 6.129237 8.515843 7.875813 11.752680 8.693908 29 C 6.577104 8.976992 8.524247 12.810470 9.495459 30 C 5.864676 8.201585 7.933835 12.642360 9.045035 31 C 4.513857 6.829838 6.574510 11.406908 7.713146 32 H 6.755941 7.922133 7.025857 8.792127 7.098735 33 H 5.677227 7.564786 7.155646 11.189755 8.006919 34 H 2.414119 4.133190 3.109911 7.021434 3.707582 35 H 2.121024 4.272282 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611602 2.942187 37 H 4.824487 2.746925 2.727942 4.584454 2.163159 38 H 6.862468 5.077767 4.648322 2.672958 3.409025 39 H 6.175170 5.882376 4.631258 2.673435 3.409732 40 H 3.766759 4.026795 2.681293 4.593474 2.152925 41 H 4.889416 7.110836 6.237091 9.648542 6.840814 42 H 7.644919 10.048517 9.604234 13.825681 10.568111 43 H 6.509879 8.765167 8.638857 13.542565 9.826034 44 H 3.360260 5.081017 4.953750 9.799817 6.063662 45 H 2.558335 3.871787 3.485463 8.044570 4.414991 46 H 2.756293 4.798094 4.169254 8.518652 5.050777 47 H 2.703065 4.532848 4.421250 9.433378 5.597160 48 H 3.435157 5.726940 5.397136 10.189862 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968306 9.000088 8.949855 7.850099 6.650130 27 C 8.627741 9.521512 9.269803 8.058647 6.990221 28 C 10.014040 10.905855 10.628787 9.396886 8.355513 29 C 10.780560 11.773503 11.623184 10.445111 9.320366 30 C 10.267457 11.363719 11.377371 10.291985 9.074176 31 C 8.911798 10.034675 10.111074 9.077003 7.824291 32 H 7.857771 8.289023 8.012367 7.262601 6.775680 33 H 9.011298 9.968463 10.027315 9.136200 8.088057 34 H 5.030842 5.921347 5.768618 4.661703 3.471576 35 H 6.797866 8.064042 8.383722 7.524548 6.151348 36 H 2.940022 4.261494 5.278809 5.290271 4.290408 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175341 8.952792 8.569352 7.307120 6.342401 42 H 11.859151 12.839648 12.659854 11.461988 10.360778 43 H 11.003036 12.152173 12.248667 11.208371 9.957006 44 H 7.009252 8.164450 8.485025 7.726646 6.497998 45 H 5.333794 6.431456 6.739753 6.042079 4.861288 46 H 6.415249 7.394212 7.256319 6.089857 4.862510 47 H 6.811416 7.960733 8.092707 7.110417 5.798600 48 H 7.818390 8.910807 8.889410 7.764956 6.488746 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510014 5.415662 6.192556 6.978524 7.052485 33 H 3.027617 3.504122 3.871783 3.856804 3.417809 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761654 4.047872 5.008921 5.062020 4.101706 36 H 7.271855 8.290299 9.587219 10.018904 9.199182 37 H 8.272484 9.073937 10.447273 11.099675 10.461620 38 H 9.975697 10.540538 11.925850 12.764753 12.310667 39 H 8.076097 8.098281 9.380662 10.521408 10.511091 40 H 5.840859 6.068458 7.411639 8.423102 8.265761 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906603 4.958911 4.029722 45 H 3.453155 4.465318 5.684102 6.108456 5.413441 46 H 3.330107 3.685639 4.786440 5.491674 5.258174 47 H 4.009356 4.749065 5.679868 6.002824 5.434005 48 H 2.665144 3.207546 3.967098 4.283929 3.886534 31 32 33 34 35 31 C 0.000000 32 H 6.367491 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428420 4.980544 4.932100 0.000000 35 H 2.821925 7.100081 4.716067 3.479358 0.000000 36 H 7.828970 8.726835 8.489342 5.173013 5.219205 37 H 9.082127 8.318455 9.186174 5.559762 6.815241 38 H 10.966860 9.037746 10.804978 6.943624 8.936745 39 H 9.374909 7.315694 9.416742 4.961812 8.060796 40 H 7.074142 6.428993 7.512133 2.703610 5.604227 41 H 3.371227 5.059673 4.087975 3.175955 4.531264 42 H 3.392060 7.736223 4.618915 6.934166 6.071243 43 H 2.137743 7.857227 3.942995 6.552919 4.572525 44 H 2.796426 5.163137 2.685922 3.641471 2.566117 45 H 4.096031 4.612442 3.793745 2.552435 3.055017 46 H 4.260373 7.308496 6.156640 2.616853 3.063773 47 H 4.433687 8.528816 6.746339 3.864066 2.517577 48 H 3.080087 7.765521 5.621149 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324878 0.000000 38 H 4.727038 2.462672 0.000000 39 H 6.304070 4.963808 4.307660 0.000000 40 H 4.757197 4.302147 4.962720 2.477870 0.000000 41 H 8.186045 8.732863 9.992837 7.244915 5.378744 42 H 11.087037 12.184202 13.835369 11.496081 9.443903 43 H 9.714275 11.113963 13.068394 11.479282 9.188714 44 H 5.967024 7.011900 8.965488 8.253145 6.074434 45 H 4.770631 5.427595 7.243579 6.627023 4.574480 46 H 5.814317 6.861342 8.425341 6.309366 3.968361 47 H 5.432846 7.012131 8.900833 7.515768 5.117355 48 H 6.732161 8.111854 9.907823 8.018682 5.635092 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067126 1.773242 0.000000 46 H 3.523954 6.455658 6.093241 4.759036 4.400000 47 H 4.917071 6.926145 6.014927 4.912509 4.844437 48 H 3.562909 5.188883 4.586890 4.420658 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969885990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425851503 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000014 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 1643. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2445 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2398 2225. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000322 -0.000003025 -0.000001878 2 9 -0.000000421 -0.000001585 -0.000000905 3 9 0.000002202 0.000002665 0.000001262 4 8 0.000000665 0.000000715 0.000000407 5 7 -0.000002136 0.000000822 0.000000978 6 7 -0.000002286 0.000001451 0.000001194 7 7 -0.000002687 0.000002327 0.000001999 8 7 0.000000345 -0.000000891 -0.000000732 9 7 0.000000080 0.000001897 0.000001164 10 6 -0.000002696 0.000002223 0.000002051 11 6 -0.000002450 0.000000819 0.000001152 12 6 -0.000001367 -0.000000321 0.000000023 13 6 0.000000047 -0.000000048 -0.000000179 14 6 0.000000766 -0.000001282 -0.000000993 15 6 0.000002315 -0.000001070 -0.000001157 16 6 0.000000589 -0.000001656 -0.000000988 17 6 -0.000000381 -0.000002583 -0.000001593 18 6 0.000000089 -0.000001372 -0.000000957 19 6 0.000000103 0.000001304 0.000000867 20 6 -0.000000001 -0.000000734 -0.000000514 21 6 -0.000000718 -0.000001109 -0.000000576 22 6 -0.000000700 -0.000000478 -0.000000166 23 6 0.000000087 0.000000621 0.000000387 24 6 0.000000777 0.000001076 0.000000532 25 6 0.000000730 0.000000378 0.000000084 26 6 0.000000487 0.000000204 0.000000033 27 6 0.000001162 0.000001295 0.000000657 28 6 0.000001410 0.000001666 0.000000827 29 6 0.000001161 0.000000934 0.000000326 30 6 0.000000453 -0.000000168 -0.000000140 31 6 0.000000160 -0.000000496 -0.000000286 32 1 -0.000002973 0.000003059 0.000002541 33 1 -0.000002284 0.000000757 0.000000878 34 1 0.000000580 0.000000415 0.000000193 35 1 0.000000341 -0.000001962 -0.000001337 36 1 -0.000000739 -0.000003198 -0.000001892 37 1 -0.000001332 -0.000001971 -0.000000985 38 1 -0.000001275 -0.000000779 -0.000000243 39 1 0.000001363 0.000001907 0.000000938 40 1 0.000001332 0.000000710 0.000000184 41 1 0.000001463 0.000001882 0.000000903 42 1 0.000001384 0.000001226 0.000000506 43 1 0.000000173 -0.000000747 -0.000000519 44 1 -0.000001843 -0.000000997 -0.000000300 45 1 -0.000001699 -0.000000651 -0.000000107 46 1 0.000002711 -0.000000404 -0.000000787 47 1 0.000002728 -0.000001904 -0.000001750 48 1 0.000002608 -0.000000924 -0.000001101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003198 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000043 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 17 30 DE= -1.36D-12 DEPred=-1.27D-11 R= 1.07D-01 Trust test= 1.07D-01 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00232 0.00288 0.00342 0.00451 0.00720 Eigenvalues --- 0.00863 0.00955 0.01379 0.01561 0.01652 Eigenvalues --- 0.01807 0.01887 0.02043 0.02064 0.02124 Eigenvalues --- 0.02133 0.02151 0.02170 0.02178 0.02187 Eigenvalues --- 0.02196 0.02202 0.02212 0.02217 0.02227 Eigenvalues --- 0.02234 0.02240 0.02244 0.02288 0.02408 Eigenvalues --- 0.02477 0.02514 0.02560 0.03238 0.04675 Eigenvalues --- 0.04739 0.04892 0.05168 0.05481 0.05555 Eigenvalues --- 0.05637 0.05983 0.06284 0.06730 0.07150 Eigenvalues --- 0.07327 0.08453 0.08481 0.09357 0.12578 Eigenvalues --- 0.15133 0.15639 0.15730 0.15905 0.15984 Eigenvalues --- 0.15998 0.16000 0.16002 0.16005 0.16012 Eigenvalues --- 0.16015 0.16083 0.16191 0.16821 0.18373 Eigenvalues --- 0.19192 0.20431 0.21020 0.22019 0.22075 Eigenvalues --- 0.22594 0.22943 0.23397 0.23616 0.23942 Eigenvalues --- 0.24232 0.24738 0.24946 0.24989 0.24998 Eigenvalues --- 0.25190 0.25552 0.25741 0.25857 0.26529 Eigenvalues --- 0.27465 0.28494 0.29655 0.30117 0.30525 Eigenvalues --- 0.31497 0.33344 0.34403 0.34470 0.34524 Eigenvalues --- 0.34609 0.34724 0.34885 0.34958 0.35297 Eigenvalues --- 0.35360 0.35388 0.35421 0.35439 0.35451 Eigenvalues --- 0.35671 0.35919 0.35925 0.36492 0.36982 Eigenvalues --- 0.40704 0.41107 0.41792 0.42089 0.42308 Eigenvalues --- 0.42827 0.43710 0.45374 0.46167 0.46458 Eigenvalues --- 0.46692 0.46911 0.47095 0.47297 0.47646 Eigenvalues --- 0.47775 0.48359 0.49349 0.50259 0.52343 Eigenvalues --- 0.52630 0.54047 0.54299 0.55915 0.59385 Eigenvalues --- 0.64091 0.67447 1.25983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.50920492D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31702254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 -0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 -0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 -0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 -0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 -0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 -0.00000 -0.00000 2.07060 A73 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 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0.00737 D84 3.14020 0.00000 0.00000 -0.00000 -0.00000 3.14019 D85 0.00686 0.00000 0.00000 0.00000 0.00000 0.00686 D86 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D87 -3.11517 0.00000 0.00000 -0.00000 -0.00000 -3.11517 D88 0.01639 -0.00000 0.00000 -0.00000 -0.00000 0.01639 D89 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D90 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D91 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D92 -3.13103 -0.00000 0.00000 -0.00000 -0.00000 -3.13103 D93 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D94 0.00359 -0.00000 0.00000 -0.00000 -0.00000 0.00359 D95 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D96 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13286 -0.00000 0.00000 0.00000 0.00000 -3.13286 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.10343 -0.00000 0.00000 -0.00000 -0.00000 -3.10343 D102 0.03222 0.00000 0.00000 -0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000025 0.000004 NO Predicted change in Energy=-1.173492D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983386 6.705346 2 9 0 -2.015820 10.796393 2.824374 3 9 0 2.461903 9.478490 0.052736 4 8 0 1.049062 8.394236 4.505520 5 7 0 1.083588 11.158336 5.096602 6 7 0 2.107068 10.873408 5.928142 7 7 0 2.704446 12.485581 4.457013 8 7 0 -0.529293 7.361552 6.476196 9 7 0 3.815248 4.266440 11.913518 10 6 0 3.051371 11.696181 5.506345 11 6 0 1.457805 12.111877 4.225239 12 6 0 -0.144641 10.403717 5.144054 13 6 0 -0.084436 9.167520 4.203923 14 6 0 -1.387742 8.321470 4.371862 15 6 0 -1.376299 7.099208 3.446650 16 6 0 -1.519538 7.873714 5.799364 17 6 0 -2.201486 7.296347 8.061288 18 6 0 -0.888086 7.035865 7.764222 19 6 0 3.016503 4.738426 11.211703 20 6 0 0.111994 6.451376 8.664037 21 6 0 -0.089778 6.418172 10.052226 22 6 0 0.857425 5.854162 10.892027 23 6 0 2.034942 5.317659 10.349718 24 6 0 2.252419 5.352693 8.964999 25 6 0 1.295660 5.916000 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202549 9.324512 2.032176 28 6 0 1.349006 9.801973 0.737666 29 6 0 0.392143 10.601093 0.127931 30 6 0 -0.751300 10.927088 0.851522 31 6 0 -0.895476 10.448479 2.144773 32 1 0 4.023664 11.731592 5.978948 33 1 0 0.798773 12.498480 3.461007 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242824 8.955949 4.124739 36 1 0 -2.739600 7.103856 8.978919 37 1 0 -0.985788 6.852589 10.484247 38 1 0 0.697613 5.833791 11.965112 39 1 0 3.164680 4.936676 8.549749 40 1 0 1.455254 5.938352 7.061681 41 1 0 1.971918 8.707466 2.479580 42 1 0 0.541088 10.957474 -0.885620 43 1 0 -1.532122 11.548539 0.425908 44 1 0 -0.974358 11.057415 4.872949 45 1 0 -0.277746 10.078349 6.176999 46 1 0 -0.497672 6.482885 3.650286 47 1 0 -2.273079 6.493711 3.600655 48 1 0 -1.346261 7.412248 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622499 4.241475 4.795728 0.000000 5 N 5.413716 3.860097 5.492015 2.826804 0.000000 6 N 5.915549 5.161155 6.049141 3.047872 1.349132 7 N 7.603653 5.272550 5.338453 4.413814 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349739 9 N 9.344982 12.619595 13.025942 8.920142 10.071274 10 C 7.196427 5.803362 5.916712 3.989202 2.080706 11 C 6.559602 3.969760 5.035149 3.750531 1.344824 12 C 4.052620 3.006065 5.794104 2.422946 1.442306 13 C 4.016751 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900281 2.441551 3.831517 15 C 3.744740 3.803340 5.649020 2.946299 5.024928 16 C 1.735412 4.199871 7.172929 2.922787 4.249574 17 C 1.715008 6.301592 9.520812 4.941145 5.873332 18 C 2.541795 6.309949 8.755334 4.027016 5.291358 19 C 8.184294 11.505239 12.136652 7.887247 9.074463 20 C 3.980050 7.583431 9.425497 4.684663 5.985487 21 C 4.700577 8.667197 10.764127 5.997311 6.957310 22 C 6.075184 9.887781 11.541245 6.875767 7.859540 23 C 6.759743 10.151650 11.114074 6.677719 7.912889 24 C 6.290350 9.249812 9.823163 5.530462 7.073624 25 C 4.973048 7.935985 8.908634 4.401226 6.062583 26 C 5.254620 2.376095 3.627787 2.357451 2.959187 27 C 6.423533 3.626557 2.351142 2.646961 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848040 3.620392 2.355802 4.946216 5.047406 30 C 6.926010 2.346963 3.614025 4.796701 4.630442 31 C 5.593400 1.355755 4.073021 3.684327 3.624070 32 H 7.990437 6.877595 6.529591 4.707143 3.122692 33 H 6.731213 3.350273 4.847954 4.242460 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233341 35 H 2.858691 2.264888 6.244094 3.361105 4.106098 36 H 2.451174 7.213675 10.600532 6.002528 6.791757 37 H 4.426988 8.676877 11.295944 6.500959 7.200590 38 H 6.776863 10.749103 12.581782 7.894613 8.699206 39 H 7.115727 9.692976 9.660289 5.725936 7.413786 40 H 4.911154 7.321454 7.916517 3.567958 5.589983 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886860 4.508634 2.599507 5.991044 6.010127 43 H 7.367733 2.559751 4.514045 5.766747 5.367455 44 H 4.110090 2.312884 6.126610 3.364782 2.072522 45 H 3.472012 3.844032 6.735882 2.718547 2.046182 46 H 4.221925 4.646854 5.538510 2.603281 5.143156 47 H 3.518566 4.379711 6.626967 3.932861 5.938333 48 H 4.645932 3.475780 4.927472 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425369 6.386693 0.000000 9 N 9.077148 11.152920 7.617035 0.000000 10 C 1.321581 1.358163 5.705328 9.840550 0.000000 11 C 2.203458 1.321926 5.619693 11.234681 2.086501 12 C 2.430143 3.594925 3.343251 9.958540 3.466440 13 C 3.268895 4.341826 2.936433 9.933075 4.233641 14 C 4.598705 5.838928 2.467103 10.019528 5.690470 15 C 5.704054 6.832740 3.156643 10.327855 6.706621 16 C 4.708186 6.396348 1.304223 8.880048 5.965763 17 C 5.992438 7.999195 2.304994 7.760226 7.312918 18 C 5.202776 7.317331 1.376160 6.856218 6.506603 19 C 8.147459 10.283075 6.471359 1.163318 8.997927 20 C 5.569542 7.799454 2.454855 5.389542 6.791092 21 C 6.456263 8.713642 3.724396 4.831520 7.641285 22 C 7.169002 9.423196 4.867727 3.508991 8.243067 23 C 7.100836 9.303296 5.075132 2.592300 8.073223 24 C 6.302533 8.450111 4.238818 3.509436 7.269144 25 C 5.486491 7.659426 2.858235 4.832346 6.587820 26 C 3.959618 4.231509 4.394710 11.254136 4.543517 27 C 4.289031 4.257685 5.157694 11.404000 4.594867 28 C 5.353847 4.782522 6.512634 12.713149 5.406143 29 C 6.054551 5.257281 7.186386 13.811066 6.099021 30 C 5.826253 5.231696 6.663279 13.696180 6.059636 31 C 4.848682 4.738742 5.331457 12.483465 5.332403 32 H 2.100572 2.150610 6.330397 9.538923 1.081648 33 H 3.230983 2.150300 6.102716 12.178282 3.146632 34 H 3.239360 4.986406 1.873634 8.084747 4.352701 35 H 5.084336 6.086394 3.317776 10.925054 6.119330 36 H 6.856162 8.890908 3.348954 7.721971 8.166001 37 H 6.818418 9.037476 4.065944 5.637458 8.033588 38 H 7.989324 10.229625 5.828168 3.489828 9.034570 39 H 6.575420 8.599318 4.881094 3.491046 7.413910 40 H 5.105345 7.156186 2.511318 5.648467 6.174080 41 H 4.074574 4.326776 4.903109 10.588662 4.388501 42 H 6.991903 5.963133 8.262730 14.809051 6.906839 43 H 6.631296 5.922531 7.425800 14.614668 6.844052 44 H 3.262282 3.968156 4.053133 10.891615 4.125010 45 H 2.526141 4.200785 2.744773 9.134469 3.761672 46 H 5.590169 6.851038 2.959531 9.580966 6.574124 47 H 6.616995 7.836556 3.473137 10.541924 7.684212 48 H 6.029479 6.810231 4.157808 11.271599 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162054 4.732506 4.781469 3.914705 4.691980 18 C 6.617667 4.331330 4.226764 3.662040 4.345549 19 C 10.276576 8.882832 8.851083 8.889263 9.228545 20 C 7.318156 5.298786 5.225766 4.916220 5.464049 21 C 8.292591 6.322794 6.462321 6.129746 6.764065 22 C 9.163270 7.398768 7.523043 7.323997 7.872312 23 C 9.165355 7.597203 7.555394 7.514812 7.903343 24 C 8.293571 6.771880 6.533119 6.569727 6.831551 25 C 7.327772 5.581744 5.284431 5.209909 5.523927 26 C 3.187208 2.502791 1.520213 2.534748 3.001527 27 C 3.555852 3.558566 2.529321 3.631781 3.688248 28 C 4.184575 4.691411 3.804238 4.784252 4.697959 29 C 4.495113 5.048623 4.346950 5.135721 5.138529 30 C 4.203074 4.366668 3.844396 4.425731 4.666688 31 C 3.554316 3.092159 2.557096 3.118721 3.625423 32 H 3.131093 4.453658 5.157680 6.595072 7.551895 33 H 1.080665 2.847931 3.525234 4.801865 5.820934 34 H 4.360272 2.662464 1.921360 2.473356 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080592 5.685867 5.840308 4.953290 5.697773 37 H 8.532669 6.468051 6.753799 6.299239 7.052736 38 H 9.994893 8.253510 8.483006 8.258007 8.858136 39 H 8.549755 7.241470 6.880624 7.045289 7.165099 40 H 6.793955 5.116292 4.578750 4.582248 4.736426 41 H 3.860266 3.802172 2.722792 3.875182 3.838264 42 H 5.319200 6.093754 5.431267 6.189509 6.109922 43 H 4.867436 5.049419 4.694512 5.099546 5.380121 44 H 2.728890 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986653 4.210569 2.772100 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769028 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716842 1.403169 22 C 5.971914 4.410207 3.771789 2.451260 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532129 4.942849 3.760014 2.451290 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715873 10.202885 6.705507 27 C 4.868909 7.214645 6.516519 10.420476 7.309295 28 C 6.129235 8.515844 7.875813 11.752681 8.693909 29 C 6.577102 8.976994 8.524247 12.810470 9.495459 30 C 5.864676 8.201588 7.933836 12.642358 9.045035 31 C 4.513857 6.829842 6.574511 11.406906 7.713146 32 H 6.755928 7.922123 7.025835 8.792069 7.098700 33 H 5.677230 7.564808 7.155649 11.189730 8.006912 34 H 2.414119 4.133193 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746921 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175168 5.882379 4.631258 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110838 6.237091 9.648544 6.840816 42 H 7.644917 10.048518 9.604235 13.825681 10.568111 43 H 6.509879 8.765170 8.638858 13.542563 9.826034 44 H 3.360271 5.081041 4.953763 9.799817 6.063671 45 H 2.558334 3.871802 3.485470 8.044569 4.414995 46 H 2.756293 4.798087 4.169254 8.518661 5.050780 47 H 2.703063 4.532835 4.421247 9.433385 5.597160 48 H 3.435157 5.726934 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968317 9.000098 8.949855 7.850088 6.650118 27 C 8.627753 9.521523 9.269803 8.058636 6.990208 28 C 10.014052 10.905866 10.628788 9.396875 8.355501 29 C 10.780571 11.773513 11.623184 10.445100 9.320355 30 C 10.267467 11.363728 11.377370 10.291974 9.074165 31 C 8.911809 10.034683 10.111072 9.076991 7.824279 32 H 7.857763 8.289005 8.012314 7.262518 6.775606 33 H 9.011317 9.968473 10.027295 9.136153 8.088014 34 H 5.030852 5.921355 5.768618 4.661692 3.471562 35 H 6.797869 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261492 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175354 8.952804 8.569354 7.307109 6.342389 42 H 11.859162 12.839658 12.659855 11.461977 10.360767 43 H 11.003046 12.152181 12.248666 11.208360 9.956995 44 H 7.009278 8.164470 8.485027 7.726631 6.497984 45 H 5.333818 6.431474 6.739753 6.042061 4.861269 46 H 6.415248 7.394213 7.256326 6.089870 4.862522 47 H 6.811408 7.960728 8.092713 7.110432 5.798615 48 H 7.818390 8.910809 8.889416 7.764965 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510033 5.415693 6.192598 6.978566 7.052518 33 H 3.027600 3.504092 3.871756 3.856789 3.417807 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271860 8.290301 9.587221 10.018906 9.199186 37 H 8.272505 9.073958 10.447295 11.099696 10.461640 38 H 9.975713 10.540555 11.925868 12.764769 12.310682 39 H 8.076077 8.098260 9.380641 10.521388 10.511072 40 H 5.840834 6.068432 7.411615 8.423079 8.265739 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958907 4.029716 45 H 3.453155 4.465322 5.684106 6.108457 5.413438 46 H 3.330103 3.685631 4.786431 5.491666 5.258169 47 H 4.009353 4.749058 5.679859 6.002817 5.434001 48 H 2.665142 3.207539 3.967090 4.283921 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367513 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428419 4.980528 4.932077 0.000000 35 H 2.821924 7.100082 4.716076 3.479358 0.000000 36 H 7.828975 8.726828 8.489370 5.173017 5.219205 37 H 9.082147 8.318473 9.186220 5.559781 6.815247 38 H 10.966874 9.037745 10.805004 6.943637 8.936749 39 H 9.374889 7.315583 9.416671 4.961792 8.060791 40 H 7.074120 6.428894 7.512064 2.703578 5.604221 41 H 3.371227 5.059701 4.087940 3.175956 4.531262 42 H 3.392060 7.736271 4.618902 6.934167 6.071241 43 H 2.137743 7.857260 3.943004 6.552919 4.572523 44 H 2.796421 5.163137 2.685934 3.641472 2.566122 45 H 4.096027 4.612436 3.793750 2.552436 3.055010 46 H 4.260370 7.308493 6.156620 2.616857 3.063772 47 H 4.433686 8.528813 6.746333 3.864069 2.517577 48 H 3.080085 7.765529 5.621136 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304077 4.963808 4.307661 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186048 8.732884 9.992856 7.244893 5.378716 42 H 11.087038 12.184223 13.835387 11.496061 9.443881 43 H 9.714279 11.113982 13.068408 11.479262 9.188694 44 H 5.967051 7.011944 8.965518 8.253117 6.074403 45 H 4.770649 5.427636 7.243607 6.626993 4.574443 46 H 5.814308 6.861338 8.425340 6.309383 3.968382 47 H 5.432831 7.012114 8.900823 7.515790 5.117381 48 H 6.732153 8.111851 9.907823 8.018693 5.635104 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955475 4.508711 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523944 6.455649 6.093238 4.759040 4.400000 47 H 4.917064 6.926137 6.014924 4.912515 4.844433 48 H 3.562902 5.188874 4.586886 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8971025095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426990692 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000016 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1837. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2771 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1837. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2392 71. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000181 -0.000003025 -0.000001907 2 9 -0.000000484 -0.000001530 -0.000001000 3 9 0.000002185 0.000002701 0.000001278 4 8 0.000000605 0.000000846 0.000000162 5 7 -0.000001958 0.000000914 0.000000662 6 7 -0.000002067 0.000001387 0.000001476 7 7 -0.000002967 0.000002170 0.000001757 8 7 0.000000303 -0.000000833 -0.000000597 9 7 0.000000063 0.000001899 0.000001158 10 6 -0.000002754 0.000002139 0.000002158 11 6 -0.000002436 0.000001227 0.000001297 12 6 -0.000001474 -0.000000542 0.000000020 13 6 0.000000220 -0.000000083 -0.000000144 14 6 0.000000750 -0.000001322 -0.000000902 15 6 0.000002309 -0.000001058 -0.000001076 16 6 0.000000326 -0.000001738 -0.000001242 17 6 -0.000000385 -0.000002531 -0.000001637 18 6 0.000000046 -0.000001519 -0.000000844 19 6 0.000000188 0.000001260 0.000000908 20 6 0.000000019 -0.000000688 -0.000000399 21 6 -0.000000731 -0.000001113 -0.000000703 22 6 -0.000000584 -0.000000478 -0.000000184 23 6 -0.000000083 0.000000696 0.000000426 24 6 0.000000745 0.000001040 0.000000469 25 6 0.000000758 0.000000375 0.000000121 26 6 0.000000568 0.000000186 0.000000089 27 6 0.000001256 0.000001295 0.000000556 28 6 0.000001348 0.000001631 0.000000901 29 6 0.000001187 0.000000941 0.000000330 30 6 0.000000521 -0.000000162 -0.000000225 31 6 0.000000045 -0.000000464 -0.000000318 32 1 -0.000002969 0.000003065 0.000002529 33 1 -0.000002237 0.000000718 0.000000973 34 1 0.000000548 0.000000411 0.000000279 35 1 0.000000359 -0.000001963 -0.000001318 36 1 -0.000000660 -0.000003185 -0.000001888 37 1 -0.000001311 -0.000001936 -0.000000991 38 1 -0.000001246 -0.000000766 -0.000000246 39 1 0.000001362 0.000001869 0.000000959 40 1 0.000001307 0.000000668 0.000000182 41 1 0.000001460 0.000001877 0.000000931 42 1 0.000001374 0.000001223 0.000000540 43 1 0.000000161 -0.000000748 -0.000000516 44 1 -0.000001812 -0.000001013 -0.000000318 45 1 -0.000001697 -0.000000572 -0.000000027 46 1 0.000002706 -0.000000411 -0.000000802 47 1 0.000002715 -0.000001939 -0.000001772 48 1 0.000002603 -0.000000920 -0.000001104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003185 RMS 0.000001353 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 0.000000051 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 31 DE= -4.09D-12 DEPred=-1.17D-11 R= 3.49D-01 Trust test= 3.49D-01 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00247 0.00291 0.00347 0.00470 0.00663 Eigenvalues --- 0.00871 0.00960 0.01416 0.01544 0.01651 Eigenvalues --- 0.01806 0.01888 0.02043 0.02064 0.02124 Eigenvalues --- 0.02133 0.02152 0.02170 0.02179 0.02188 Eigenvalues --- 0.02196 0.02202 0.02212 0.02217 0.02228 Eigenvalues --- 0.02234 0.02240 0.02245 0.02289 0.02416 Eigenvalues --- 0.02477 0.02529 0.02554 0.03242 0.04679 Eigenvalues --- 0.04747 0.04894 0.05167 0.05471 0.05551 Eigenvalues --- 0.05637 0.05984 0.06277 0.06711 0.07143 Eigenvalues --- 0.07281 0.08452 0.08486 0.09367 0.12535 Eigenvalues --- 0.14913 0.15656 0.15751 0.15906 0.15985 Eigenvalues --- 0.15999 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16015 0.16089 0.16181 0.16765 0.18356 Eigenvalues --- 0.19153 0.20494 0.21041 0.22018 0.22122 Eigenvalues --- 0.22604 0.22948 0.23390 0.23626 0.23936 Eigenvalues --- 0.24261 0.24733 0.24941 0.24994 0.24996 Eigenvalues --- 0.25172 0.25552 0.25759 0.25886 0.26697 Eigenvalues --- 0.27554 0.28423 0.29668 0.30132 0.30507 Eigenvalues --- 0.31505 0.33366 0.34396 0.34459 0.34518 Eigenvalues --- 0.34611 0.34734 0.34881 0.34961 0.35297 Eigenvalues --- 0.35360 0.35388 0.35419 0.35438 0.35451 Eigenvalues --- 0.35670 0.35915 0.35927 0.36502 0.36976 Eigenvalues --- 0.40788 0.41162 0.41802 0.42079 0.42307 Eigenvalues --- 0.42855 0.43690 0.45373 0.46111 0.46426 Eigenvalues --- 0.46647 0.46899 0.47102 0.47280 0.47664 Eigenvalues --- 0.47798 0.48314 0.49343 0.50181 0.52314 Eigenvalues --- 0.52642 0.54078 0.54422 0.55907 0.59420 Eigenvalues --- 0.63912 0.67393 1.25956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.35546331D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46648060D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 -0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 -0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 -0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 -0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 -0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 -0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 -0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 -0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 -0.00000 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3.13084 -0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.540451D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995617 7.983396 6.705351 2 9 0 -2.015821 10.796385 2.824368 3 9 0 2.461921 9.478502 0.052750 4 8 0 1.049064 8.394234 4.505522 5 7 0 1.083579 11.158343 5.096597 6 7 0 2.107074 10.873414 5.928121 7 7 0 2.704417 12.485610 4.457001 8 7 0 -0.529293 7.361545 6.476196 9 7 0 3.815241 4.266419 11.913515 10 6 0 3.051363 11.696201 5.506320 11 6 0 1.457776 12.111898 4.225241 12 6 0 -0.144642 10.403713 5.144057 13 6 0 -0.084434 9.167517 4.203925 14 6 0 -1.387740 8.321465 4.371863 15 6 0 -1.376293 7.099203 3.446651 16 6 0 -1.519537 7.873710 5.799364 17 6 0 -2.201482 7.296358 8.061293 18 6 0 -0.888085 7.035865 7.764224 19 6 0 3.016497 4.738409 11.211701 20 6 0 0.111994 6.451373 8.664038 21 6 0 -0.089766 6.418192 10.052229 22 6 0 0.857436 5.854178 10.892029 23 6 0 2.034938 5.317647 10.349717 24 6 0 2.252403 5.352657 8.964996 25 6 0 1.295646 5.915969 8.134336 26 6 0 0.061840 9.644872 2.768034 27 6 0 1.202558 9.324517 2.032184 28 6 0 1.349019 9.801979 0.737675 29 6 0 0.392155 10.601097 0.127936 30 6 0 -0.751292 10.927086 0.851523 31 6 0 -0.895472 10.448475 2.144772 32 1 0 4.023663 11.731616 5.978909 33 1 0 0.798729 12.498503 3.461023 34 1 0 0.851651 7.943410 5.351501 35 1 0 -2.242822 8.955942 4.124737 36 1 0 -2.739594 7.103874 8.978927 37 1 0 -0.985765 6.852631 10.484252 38 1 0 0.697633 5.833825 11.965116 39 1 0 3.164653 4.936619 8.549743 40 1 0 1.455230 5.938304 7.061677 41 1 0 1.971927 8.707473 2.479591 42 1 0 0.541105 10.957480 -0.885613 43 1 0 -1.532115 11.548534 0.425905 44 1 0 -0.974366 11.057405 4.872956 45 1 0 -0.277740 10.078344 6.177003 46 1 0 -0.497666 6.482881 3.650289 47 1 0 -2.273073 6.493705 3.600654 48 1 0 -1.346254 7.412242 2.399758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892334 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622497 4.241477 4.795725 0.000000 5 N 5.413706 3.860093 5.492002 2.826811 0.000000 6 N 5.915551 5.161151 6.049106 3.047870 1.349132 7 N 7.603643 5.272534 5.338439 4.413832 2.190396 8 N 2.553814 5.229124 7.395237 2.727859 4.349750 9 N 9.344982 12.619601 13.025937 8.920144 10.071294 10 C 7.196427 5.803351 5.916676 3.989209 2.080706 11 C 6.559587 3.969747 5.035153 3.750551 1.344824 12 C 4.052607 3.006070 5.794101 2.422946 1.442306 13 C 4.016747 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744747 3.803339 5.649028 2.946297 5.024930 16 C 1.735412 4.199872 7.172931 2.922787 4.249578 17 C 1.715008 6.301590 9.520811 4.941142 5.873327 18 C 2.541795 6.309951 8.755333 4.027015 5.291363 19 C 8.184293 11.505245 12.136648 7.887249 9.074482 20 C 3.980050 7.583434 9.425495 4.684663 5.985497 21 C 4.700578 8.667193 10.764116 5.997303 6.957303 22 C 6.075184 9.887779 11.541234 6.875761 7.859539 23 C 6.759742 10.151655 11.114071 6.677721 7.912906 24 C 6.290349 9.249823 9.823168 5.530472 7.073659 25 C 4.973047 7.935996 8.908640 4.401237 6.062616 26 C 5.254618 2.376096 3.627787 2.357450 2.959181 27 C 6.423532 3.626557 2.351142 2.646958 3.573193 28 C 7.602386 4.082313 1.346221 4.033410 4.572788 29 C 7.848041 3.620391 2.355802 4.946214 5.047394 30 C 6.926009 2.346963 3.614024 4.796700 4.630431 31 C 5.593397 1.355755 4.073021 3.684327 3.624063 32 H 7.990441 6.877583 6.529543 4.707147 3.122692 33 H 6.731190 3.350258 4.847983 4.242485 2.133606 34 H 4.078722 4.769514 5.746847 0.978721 3.233352 35 H 2.858690 2.264889 6.244098 3.361105 4.106096 36 H 2.451175 7.213673 10.600531 6.002525 6.791749 37 H 4.426989 8.676867 11.295927 6.500944 7.200567 38 H 6.776864 10.749098 12.581767 7.894602 8.699195 39 H 7.115726 9.692992 9.660302 5.725954 7.413834 40 H 4.911152 7.321471 7.916533 3.567982 5.590033 41 H 6.561846 4.514926 2.593094 2.248153 3.693867 42 H 8.886861 4.508634 2.599507 5.991042 6.010114 43 H 7.367732 2.559751 4.514045 5.766746 5.367445 44 H 4.110068 2.312892 6.126613 3.364782 2.072521 45 H 3.472004 3.844043 6.735876 2.718545 2.046183 46 H 4.221932 4.646854 5.538519 2.603280 5.143160 47 H 3.518578 4.379710 6.626976 3.932860 5.938334 48 H 4.645939 3.475778 4.927482 3.337079 5.216350 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425386 6.386711 0.000000 9 N 9.077178 11.152965 7.617035 0.000000 10 C 1.321581 1.358163 5.705348 9.840596 0.000000 11 C 2.203459 1.321926 5.619706 11.234712 2.086501 12 C 2.430144 3.594924 3.343252 9.958545 3.466440 13 C 3.268890 4.341829 2.936435 9.933076 4.233639 14 C 4.598707 5.838930 2.467103 10.019527 5.690472 15 C 5.704052 6.832744 3.156640 10.327850 6.706621 16 C 4.708196 6.396354 1.304223 8.880048 5.965772 17 C 5.992446 7.999193 2.304994 7.760226 7.312926 18 C 5.202791 7.317343 1.376159 6.856218 6.506620 19 C 8.147488 10.283117 6.471359 1.163318 8.997970 20 C 5.569563 7.799476 2.454855 5.389542 6.791119 21 C 6.456267 8.713644 3.724394 4.831521 7.641293 22 C 7.169011 9.423207 4.867726 3.508992 8.243083 23 C 7.100864 9.303332 5.075132 2.592301 8.073262 24 C 6.302578 8.450169 4.238819 3.509436 7.269204 25 C 5.486534 7.659478 2.858237 4.832346 6.587874 26 C 3.959602 4.231503 4.394711 11.254137 4.543502 27 C 4.289004 4.257679 5.157694 11.403998 4.594844 28 C 5.353817 4.782507 6.512634 12.713146 5.406110 29 C 6.054523 5.257257 7.186388 13.811066 6.098988 30 C 5.826232 5.231673 6.663281 13.696182 6.059609 31 C 4.848668 4.738726 5.331459 12.483468 5.332385 32 H 2.100572 2.150610 6.330420 9.538980 1.081648 33 H 3.230984 2.150299 6.102725 12.178308 3.146632 34 H 3.239368 4.986427 1.873636 8.084749 4.352717 35 H 5.084337 6.086389 3.317777 10.925054 6.119329 36 H 6.856168 8.890903 3.348953 7.721969 8.166006 37 H 6.818407 9.037457 4.065940 5.637459 8.033578 38 H 7.989324 10.229624 5.828166 3.489828 9.034575 39 H 6.575479 8.599397 4.881096 3.491045 7.413988 40 H 5.105405 7.156258 2.511321 5.648467 6.174152 41 H 4.074546 4.326779 4.903109 10.588659 4.388481 42 H 6.991873 5.963106 8.262731 14.809050 6.906802 43 H 6.631278 5.922503 7.425803 14.614670 6.844025 44 H 3.262284 3.968152 4.053129 10.891616 4.125010 45 H 2.526147 4.200785 2.744776 9.134470 3.761676 46 H 5.590167 6.851049 2.959527 9.580959 6.574128 47 H 6.616997 7.836560 3.473134 10.541918 7.684214 48 H 6.029472 6.810231 4.157805 11.271593 6.880557 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323890 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810789 3.913814 2.553485 1.532995 0.000000 16 C 5.413363 2.953079 2.505770 1.501871 2.481056 17 C 7.162045 4.732495 4.781465 3.914705 4.691986 18 C 6.617671 4.331325 4.226762 3.662040 4.345549 19 C 10.276604 8.882836 8.851085 8.889262 9.228541 20 C 7.318169 5.298784 5.225766 4.916219 5.464047 21 C 8.292585 6.322780 6.462312 6.129743 6.764066 22 C 9.163271 7.398758 7.523036 7.323994 7.872312 23 C 9.165379 7.597205 7.555395 7.514811 7.903339 24 C 8.293615 6.771895 6.533128 6.569728 6.831544 25 C 7.327813 5.581760 5.284441 5.209911 5.523920 26 C 3.187210 2.502791 1.520213 2.534749 3.001530 27 C 3.555859 3.558563 2.529320 3.631784 3.688253 28 C 4.184575 4.691409 3.804238 4.784255 4.697966 29 C 4.495106 5.048622 4.346950 5.135724 5.138535 30 C 4.203063 4.366669 3.844397 4.425734 4.666691 31 C 3.554308 3.092161 2.557097 3.118723 3.625424 32 H 3.131093 4.453658 5.157677 6.595074 7.551894 33 H 1.080665 2.847929 3.525245 4.801867 5.820943 34 H 4.360292 2.662466 1.921360 2.473355 3.050389 35 H 4.864626 2.745435 2.170178 1.093068 2.158276 36 H 8.080578 5.685854 5.840303 4.953290 5.697780 37 H 8.532643 6.468025 6.753784 6.299235 7.052739 38 H 9.994883 8.253493 8.482996 8.258004 8.858138 39 H 8.549818 7.241495 6.880639 7.045292 7.165090 40 H 6.794015 5.116320 4.578769 4.582252 4.736415 41 H 3.860279 3.802167 2.722791 3.875184 3.838270 42 H 5.319191 6.093753 5.431267 6.189512 6.109929 43 H 4.867420 5.049421 4.694513 5.099549 5.380124 44 H 2.728883 1.090528 2.193458 2.811999 4.226495 45 H 3.310095 1.091126 2.181745 2.752681 4.187711 46 H 5.986665 4.210569 2.772101 2.166400 1.092386 47 H 6.772993 4.711738 3.507613 2.172392 1.092959 48 H 5.769032 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971913 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451290 2.424686 25 C 4.148506 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217454 5.715872 10.202887 6.705506 27 C 4.868911 7.214643 6.516517 10.420475 7.309294 28 C 6.129236 8.515843 7.875812 11.752679 8.693908 29 C 6.577105 8.976993 8.524247 12.810470 9.495459 30 C 5.864677 8.201587 7.933836 12.642360 9.045035 31 C 4.513858 6.829840 6.574511 11.406909 7.713147 32 H 6.755941 7.922137 7.025858 8.792123 7.098734 33 H 5.677227 7.564791 7.155648 11.189754 8.006919 34 H 2.414119 4.133191 3.109911 7.021434 3.707582 35 H 2.121024 4.272282 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824488 2.746924 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409025 39 H 6.175170 5.882377 4.631258 2.673435 3.409732 40 H 3.766759 4.026796 2.681294 4.593474 2.152925 41 H 4.889415 7.110836 6.237090 9.648541 6.840813 42 H 7.644920 10.048518 9.604235 13.825680 10.568111 43 H 6.509881 8.765169 8.638858 13.542565 9.826035 44 H 3.360262 5.081022 4.953752 9.799816 6.063663 45 H 2.558336 3.871792 3.485466 8.044570 4.414992 46 H 2.756293 4.798093 4.169254 8.518655 5.050778 47 H 2.703065 4.532845 4.421250 9.433380 5.597160 48 H 3.435157 5.726939 5.397136 10.189864 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968309 9.000091 8.949855 7.850096 6.650127 27 C 8.627744 9.521514 9.269802 8.058643 6.990216 28 C 10.014043 10.905857 10.628786 9.396882 8.355509 29 C 10.780563 11.773506 11.623183 10.445108 9.320363 30 C 10.267461 11.363722 11.377372 10.291982 9.074173 31 C 8.911802 10.034678 10.111074 9.077000 7.824288 32 H 7.857780 8.289030 8.012364 7.262588 6.775668 33 H 9.011305 9.968469 10.027314 9.136192 8.088049 34 H 5.030845 5.921349 5.768619 4.661701 3.471573 35 H 6.797866 8.064043 8.383722 7.524547 6.151347 36 H 2.940021 4.261493 5.278809 5.290272 4.290409 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175343 8.952793 8.569351 7.307115 6.342396 42 H 11.859154 12.839650 12.659854 11.461984 10.360774 43 H 11.003040 12.152177 12.248668 11.208369 9.957003 44 H 7.009258 8.164455 8.485025 7.726641 6.497994 45 H 5.333801 6.431461 6.739753 6.042073 4.861282 46 H 6.415248 7.394212 7.256321 6.089860 4.862514 47 H 6.811414 7.960731 8.092708 7.110421 5.798604 48 H 7.818390 8.910808 8.889412 7.764958 6.488749 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510015 5.415663 6.192557 6.978525 7.052486 33 H 3.027615 3.504119 3.871781 3.856802 3.417807 34 H 3.192660 3.612265 4.998905 5.878781 5.632189 35 H 2.761655 4.047873 5.008922 5.062022 4.101708 36 H 7.271856 8.290299 9.587219 10.018906 9.199185 37 H 8.272490 9.073942 10.447279 11.099682 10.461626 38 H 9.975702 10.540542 11.925854 12.764757 12.310672 39 H 8.076092 8.098274 9.380654 10.521402 10.511086 40 H 5.840852 6.068450 7.411631 8.423095 8.265755 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906604 4.958912 4.029723 45 H 3.453155 4.465318 5.684102 6.108457 5.413442 46 H 3.330106 3.685637 4.786437 5.491671 5.258172 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665144 3.207545 3.967097 4.283927 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367492 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980543 4.932098 0.000000 35 H 2.821926 7.100081 4.716067 3.479358 0.000000 36 H 7.828973 8.726840 8.489348 5.173014 5.219205 37 H 9.082134 8.318471 9.186187 5.559768 6.815242 38 H 10.966865 9.037758 10.804988 6.943628 8.936746 39 H 9.374904 7.315673 9.416728 4.961807 8.060795 40 H 7.074136 6.428973 7.512118 2.703601 5.604226 41 H 3.371227 5.059673 4.087972 3.175953 4.531264 42 H 3.392060 7.736224 4.618914 6.934165 6.071245 43 H 2.137743 7.857228 3.942995 6.552919 4.572526 44 H 2.796427 5.163137 2.685923 3.641471 2.566117 45 H 4.096031 4.612441 3.793745 2.552434 3.055017 46 H 4.260372 7.308495 6.156637 2.616854 3.063773 47 H 4.433687 8.528816 6.746338 3.864066 2.517577 48 H 3.080086 7.765521 5.621146 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757200 4.302147 4.962719 2.477870 0.000000 41 H 8.186045 8.732867 9.992841 7.244908 5.378735 42 H 11.087038 12.184208 13.835374 11.496074 9.443896 43 H 9.714278 11.113970 13.068399 11.479276 9.188709 44 H 5.967029 7.011911 8.965496 8.253137 6.074425 45 H 4.770637 5.427607 7.243587 6.627014 4.574469 46 H 5.814315 6.861341 8.425341 6.309371 3.968367 47 H 5.432842 7.012126 8.900830 7.515774 5.117362 48 H 6.732159 8.111853 9.907823 8.018685 5.635095 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955480 4.508719 0.000000 45 H 4.539950 7.164072 6.067127 1.773242 0.000000 46 H 3.523951 6.455655 6.093240 4.759036 4.400001 47 H 4.917070 6.926144 6.014927 4.912510 4.844437 48 H 3.562909 5.188882 4.586888 4.420658 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969414089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425379614 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000013 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 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 2.97D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2070 1041. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000263 -0.000003040 -0.000001873 2 9 -0.000000412 -0.000001603 -0.000000835 3 9 0.000002156 0.000002679 0.000001295 4 8 0.000000674 0.000000658 0.000000494 5 7 -0.000002178 0.000000601 0.000000964 6 7 -0.000002289 0.000001505 0.000001249 7 7 -0.000002635 0.000002197 0.000002062 8 7 0.000000446 -0.000000924 -0.000000752 9 7 0.000000083 0.000001896 0.000001166 10 6 -0.000002683 0.000002347 0.000001938 11 6 -0.000002349 0.000001035 0.000001205 12 6 -0.000001407 -0.000000316 0.000000006 13 6 0.000000090 -0.000000119 -0.000000145 14 6 0.000000758 -0.000001264 -0.000001006 15 6 0.000002310 -0.000001093 -0.000001178 16 6 0.000000481 -0.000001582 -0.000001024 17 6 -0.000000423 -0.000002583 -0.000001578 18 6 0.000000029 -0.000001352 -0.000000935 19 6 0.000000090 0.000001309 0.000000859 20 6 0.000000010 -0.000000744 -0.000000480 21 6 -0.000000723 -0.000001108 -0.000000548 22 6 -0.000000726 -0.000000466 -0.000000154 23 6 0.000000100 0.000000615 0.000000375 24 6 0.000000799 0.000001061 0.000000532 25 6 0.000000749 0.000000371 0.000000072 26 6 0.000000414 0.000000244 0.000000005 27 6 0.000001192 0.000001302 0.000000608 28 6 0.000001483 0.000001655 0.000000772 29 6 0.000001130 0.000000937 0.000000355 30 6 0.000000467 -0.000000168 -0.000000166 31 6 0.000000157 -0.000000503 -0.000000298 32 1 -0.000003021 0.000003041 0.000002524 33 1 -0.000002320 0.000000752 0.000000850 34 1 0.000000589 0.000000437 0.000000185 35 1 0.000000341 -0.000001942 -0.000001350 36 1 -0.000000727 -0.000003195 -0.000001912 37 1 -0.000001318 -0.000001965 -0.000000990 38 1 -0.000001268 -0.000000775 -0.000000240 39 1 0.000001363 0.000001900 0.000000940 40 1 0.000001330 0.000000705 0.000000174 41 1 0.000001460 0.000001887 0.000000903 42 1 0.000001389 0.000001226 0.000000504 43 1 0.000000177 -0.000000749 -0.000000513 44 1 -0.000001870 -0.000000988 -0.000000322 45 1 -0.000001714 -0.000000666 -0.000000102 46 1 0.000002717 -0.000000406 -0.000000786 47 1 0.000002735 -0.000001891 -0.000001746 48 1 0.000002608 -0.000000919 -0.000001103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003195 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000047 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 17 32 DE= -1.41D-11 DEPred=-8.54D-12 R= 1.65D+00 Trust test= 1.65D+00 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00228 0.00287 0.00343 0.00452 0.00721 Eigenvalues --- 0.00865 0.00952 0.01384 0.01560 0.01653 Eigenvalues --- 0.01807 0.01888 0.02043 0.02064 0.02124 Eigenvalues --- 0.02133 0.02151 0.02170 0.02179 0.02188 Eigenvalues --- 0.02197 0.02202 0.02213 0.02217 0.02227 Eigenvalues --- 0.02234 0.02240 0.02244 0.02289 0.02413 Eigenvalues --- 0.02476 0.02519 0.02558 0.03239 0.04681 Eigenvalues --- 0.04744 0.04886 0.05178 0.05479 0.05555 Eigenvalues --- 0.05637 0.05992 0.06281 0.06727 0.07178 Eigenvalues --- 0.07318 0.08455 0.08480 0.09351 0.12584 Eigenvalues --- 0.15111 0.15654 0.15733 0.15905 0.15984 Eigenvalues --- 0.15998 0.16000 0.16002 0.16005 0.16012 Eigenvalues --- 0.16015 0.16088 0.16182 0.16831 0.18386 Eigenvalues --- 0.19216 0.20465 0.21070 0.22017 0.22089 Eigenvalues --- 0.22607 0.22947 0.23409 0.23616 0.23947 Eigenvalues --- 0.24240 0.24742 0.24949 0.24988 0.24994 Eigenvalues --- 0.25204 0.25553 0.25774 0.25892 0.26583 Eigenvalues --- 0.27389 0.28563 0.29655 0.30129 0.30529 Eigenvalues --- 0.31552 0.33367 0.34401 0.34470 0.34534 Eigenvalues --- 0.34611 0.34727 0.34899 0.34956 0.35297 Eigenvalues --- 0.35360 0.35387 0.35421 0.35439 0.35449 Eigenvalues --- 0.35671 0.35924 0.35931 0.36499 0.37004 Eigenvalues --- 0.40759 0.41157 0.41805 0.42111 0.42312 Eigenvalues --- 0.42816 0.43726 0.45374 0.46178 0.46447 Eigenvalues --- 0.46718 0.46906 0.47111 0.47295 0.47672 Eigenvalues --- 0.47790 0.48368 0.49451 0.50202 0.52341 Eigenvalues --- 0.52572 0.54082 0.54376 0.55936 0.59378 Eigenvalues --- 0.64052 0.67480 1.25934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.01666100D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28159618D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.234856D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983385 6.705345 2 9 0 -2.015820 10.796394 2.824375 3 9 0 2.461902 9.478489 0.052734 4 8 0 1.049062 8.394236 4.505519 5 7 0 1.083588 11.158336 5.096602 6 7 0 2.107068 10.873407 5.928144 7 7 0 2.704449 12.485579 4.457015 8 7 0 -0.529293 7.361553 6.476196 9 7 0 3.815249 4.266442 11.913518 10 6 0 3.051371 11.696179 5.506348 11 6 0 1.457808 12.111876 4.225240 12 6 0 -0.144641 10.403717 5.144054 13 6 0 -0.084436 9.167520 4.203923 14 6 0 -1.387742 8.321470 4.371862 15 6 0 -1.376299 7.099208 3.446650 16 6 0 -1.519538 7.873714 5.799364 17 6 0 -2.201486 7.296346 8.061287 18 6 0 -0.888086 7.035865 7.764222 19 6 0 3.016504 4.738427 11.211703 20 6 0 0.111994 6.451377 8.664037 21 6 0 -0.089779 6.418171 10.052226 22 6 0 0.857425 5.854161 10.892027 23 6 0 2.034943 5.317661 10.349718 24 6 0 2.252420 5.352695 8.965000 25 6 0 1.295661 5.916002 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202549 9.324512 2.032175 28 6 0 1.349005 9.801972 0.737664 29 6 0 0.392141 10.601093 0.127930 30 6 0 -0.751301 10.927088 0.851522 31 6 0 -0.895477 10.448479 2.144773 32 1 0 4.023665 11.731589 5.978952 33 1 0 0.798776 12.498479 3.461007 34 1 0 0.851650 7.943415 5.351500 35 1 0 -2.242823 8.955949 4.124739 36 1 0 -2.739601 7.103855 8.978918 37 1 0 -0.985789 6.852587 10.484246 38 1 0 0.697612 5.833790 11.965111 39 1 0 3.164682 4.936680 8.549749 40 1 0 1.455255 5.938355 7.061681 41 1 0 1.971917 8.707465 2.479579 42 1 0 0.541086 10.957474 -0.885620 43 1 0 -1.532123 11.548539 0.425909 44 1 0 -0.974358 11.057416 4.872947 45 1 0 -0.277748 10.078349 6.176998 46 1 0 -0.497672 6.482885 3.650286 47 1 0 -2.273079 6.493712 3.600655 48 1 0 -1.346262 7.412248 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622500 4.241475 4.795729 0.000000 5 N 5.413716 3.860097 5.492016 2.826804 0.000000 6 N 5.915548 5.161155 6.049145 3.047872 1.349132 7 N 7.603654 5.272552 5.338456 4.413813 2.190396 8 N 2.553814 5.229119 7.395237 2.727857 4.349738 9 N 9.344982 12.619594 13.025943 8.920141 10.071272 10 C 7.196427 5.803363 5.916716 3.989202 2.080706 11 C 6.559604 3.969761 5.035150 3.750531 1.344824 12 C 4.052621 3.006063 5.794104 2.422946 1.442306 13 C 4.016752 2.878650 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900281 2.441551 3.831517 15 C 3.744739 3.803339 5.649020 2.946299 5.024928 16 C 1.735412 4.199870 7.172929 2.922787 4.249574 17 C 1.715008 6.301591 9.520812 4.941145 5.873332 18 C 2.541795 6.309948 8.755334 4.027016 5.291357 19 C 8.184294 11.505238 12.136654 7.887247 9.074461 20 C 3.980050 7.583430 9.425498 4.684663 5.985486 21 C 4.700577 8.667196 10.764128 5.997311 6.957309 22 C 6.075184 9.887780 11.541246 6.875767 7.859539 23 C 6.759743 10.151649 11.114075 6.677719 7.912887 24 C 6.290351 9.249810 9.823163 5.530461 7.073622 25 C 4.973048 7.935984 8.908634 4.401225 6.062580 26 C 5.254620 2.376095 3.627787 2.357451 2.959188 27 C 6.423533 3.626557 2.351142 2.646961 3.573202 28 C 7.602385 4.082314 1.346221 4.033413 4.572801 29 C 7.848040 3.620392 2.355802 4.946216 5.047408 30 C 6.926010 2.346963 3.614025 4.796701 4.630443 31 C 5.593399 1.355755 4.073021 3.684327 3.624071 32 H 7.990436 6.877595 6.529596 4.707143 3.122692 33 H 6.731216 3.350275 4.847953 4.242459 2.133606 34 H 4.078725 4.769511 5.746850 0.978721 3.233340 35 H 2.858692 2.264887 6.244094 3.361105 4.106098 36 H 2.451174 7.213675 10.600532 6.002529 6.791758 37 H 4.426988 8.676877 11.295945 6.500959 7.200590 38 H 6.776863 10.749103 12.581784 7.894613 8.699206 39 H 7.115728 9.692974 9.660290 5.725935 7.413783 40 H 4.911154 7.321453 7.916516 3.567956 5.589980 41 H 6.561848 4.514926 2.593094 2.248157 3.693874 42 H 8.886859 4.508634 2.599507 5.991045 6.010128 43 H 7.367732 2.559751 4.514045 5.766747 5.367456 44 H 4.110093 2.312882 6.126609 3.364782 2.072522 45 H 3.472012 3.844030 6.735883 2.718548 2.046182 46 H 4.221924 4.646854 5.538510 2.603281 5.143156 47 H 3.518565 4.379711 6.626966 3.932861 5.938333 48 H 4.645932 3.475780 4.927471 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425367 6.386691 0.000000 9 N 9.077145 11.152916 7.617035 0.000000 10 C 1.321581 1.358163 5.705326 9.840545 0.000000 11 C 2.203458 1.321926 5.619692 11.234678 2.086501 12 C 2.430143 3.594925 3.343250 9.958540 3.466440 13 C 3.268895 4.341826 2.936433 9.933074 4.233641 14 C 4.598705 5.838928 2.467103 10.019528 5.690469 15 C 5.704054 6.832739 3.156643 10.327855 6.706621 16 C 4.708185 6.396348 1.304223 8.880048 5.965761 17 C 5.992437 7.999195 2.304994 7.760226 7.312917 18 C 5.202774 7.317329 1.376160 6.856218 6.506600 19 C 8.147456 10.283071 6.471359 1.163318 8.997922 20 C 5.569540 7.799452 2.454855 5.389542 6.791089 21 C 6.456261 8.713641 3.724396 4.831520 7.641282 22 C 7.169000 9.423194 4.867728 3.508992 8.243064 23 C 7.100833 9.303292 5.075132 2.592301 8.073219 24 C 6.302529 8.450106 4.238818 3.509436 7.269139 25 C 5.486487 7.659421 2.858235 4.832346 6.587815 26 C 3.959619 4.231510 4.394710 11.254136 4.543518 27 C 4.289033 4.257687 5.157694 11.404000 4.594870 28 C 5.353850 4.782524 6.512634 12.713149 5.406146 29 C 6.054553 5.257284 7.186386 13.811067 6.099024 30 C 5.826255 5.231699 6.663279 13.696180 6.059638 31 C 4.848683 4.738745 5.331457 12.483465 5.332405 32 H 2.100572 2.150610 6.330394 9.538917 1.081648 33 H 3.230983 2.150300 6.102716 12.178279 3.146632 34 H 3.239359 4.986404 1.873634 8.084747 4.352700 35 H 5.084336 6.086395 3.317776 10.925054 6.119330 36 H 6.856161 8.890908 3.348953 7.721971 8.166000 37 H 6.818417 9.037476 4.065944 5.637458 8.033587 38 H 7.989323 10.229624 5.828168 3.489828 9.034568 39 H 6.575415 8.599312 4.881094 3.491046 7.413903 40 H 5.105340 7.156180 2.511318 5.648467 6.174074 41 H 4.074576 4.326777 4.903109 10.588662 4.388503 42 H 6.991906 5.963136 8.262730 14.809051 6.906842 43 H 6.631298 5.922534 7.425800 14.614667 6.844055 44 H 3.262282 3.968157 4.053134 10.891616 4.125010 45 H 2.526141 4.200785 2.744773 9.134471 3.761672 46 H 5.590169 6.851038 2.959531 9.580966 6.574124 47 H 6.616995 7.836556 3.473137 10.541924 7.684212 48 H 6.029479 6.810231 4.157808 11.271599 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162054 4.732506 4.781470 3.914705 4.691980 18 C 6.617666 4.331330 4.226764 3.662040 4.345548 19 C 10.276573 8.882832 8.851083 8.889263 9.228546 20 C 7.318154 5.298786 5.225766 4.916220 5.464049 21 C 8.292591 6.322795 6.462321 6.129746 6.764065 22 C 9.163269 7.398769 7.523043 7.323997 7.872312 23 C 9.165352 7.597203 7.555394 7.514812 7.903343 24 C 8.293567 6.771879 6.533118 6.569727 6.831551 25 C 7.327769 5.581743 5.284430 5.209909 5.523927 26 C 3.187209 2.502791 1.520213 2.534747 3.001527 27 C 3.555853 3.558566 2.529321 3.631781 3.688247 28 C 4.184576 4.691411 3.804238 4.784252 4.697959 29 C 4.495115 5.048622 4.346950 5.135720 5.138529 30 C 4.203077 4.366667 3.844396 4.425731 4.666688 31 C 3.554318 3.092158 2.557096 3.118720 3.625422 32 H 3.131093 4.453658 5.157680 6.595071 7.551895 33 H 1.080665 2.847931 3.525234 4.801866 5.820935 34 H 4.360271 2.662464 1.921360 2.473356 3.050393 35 H 4.864632 2.745434 2.170177 1.093068 2.158276 36 H 8.080593 5.685868 5.840308 4.953290 5.697772 37 H 8.532669 6.468053 6.753800 6.299240 7.052736 38 H 9.994893 8.253512 8.483007 8.258007 8.858136 39 H 8.549751 7.241469 6.880623 7.045289 7.165100 40 H 6.793951 5.116290 4.578748 4.582248 4.736426 41 H 3.860266 3.802172 2.722793 3.875182 3.838264 42 H 5.319202 6.093754 5.431267 6.189508 6.109922 43 H 4.867438 5.049418 4.694512 5.099546 5.380121 44 H 2.728890 1.090528 2.193459 2.812005 4.226498 45 H 3.310097 1.091126 2.181744 2.752676 4.187708 46 H 5.986653 4.210569 2.772100 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451260 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532129 4.942849 3.760014 2.451290 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202885 6.705507 27 C 4.868909 7.214645 6.516519 10.420477 7.309296 28 C 6.129235 8.515844 7.875813 11.752682 8.693910 29 C 6.577102 8.976993 8.524247 12.810471 9.495459 30 C 5.864675 8.201587 7.933835 12.642358 9.045035 31 C 4.513856 6.829842 6.574511 11.406906 7.713146 32 H 6.755927 7.922121 7.025832 8.792063 7.098696 33 H 5.677230 7.564809 7.155649 11.189728 8.006912 34 H 2.414119 4.133193 3.109912 7.021432 3.707582 35 H 2.121024 4.272283 4.332191 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611605 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175168 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110839 6.237092 9.648545 6.840817 42 H 7.644917 10.048518 9.604235 13.825681 10.568112 43 H 6.509878 8.765169 8.638857 13.542562 9.826034 44 H 3.360272 5.081044 4.953765 9.799818 6.063672 45 H 2.558333 3.871803 3.485470 8.044570 4.414996 46 H 2.756293 4.798087 4.169254 8.518662 5.050781 47 H 2.703063 4.532835 4.421247 9.433386 5.597160 48 H 3.435157 5.726934 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968318 9.000098 8.949855 7.850087 6.650117 27 C 8.627754 9.521524 9.269804 8.058636 6.990208 28 C 10.014053 10.905867 10.628788 9.396876 8.355501 29 C 10.780572 11.773514 11.623184 10.445100 9.320354 30 C 10.267467 11.363728 11.377370 10.291973 9.074164 31 C 8.911809 10.034683 10.111072 9.076990 7.824278 32 H 7.857760 8.289001 8.012309 7.262512 6.775600 33 H 9.011317 9.968473 10.027293 9.136150 8.088011 34 H 5.030852 5.921355 5.768617 4.661691 3.471561 35 H 6.797869 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290414 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175356 8.952805 8.569355 7.307109 6.342389 42 H 11.859163 12.839659 12.659855 11.461977 10.360766 43 H 11.003046 12.152181 12.248665 11.208359 9.956994 44 H 7.009280 8.164472 8.485028 7.726631 6.497984 45 H 5.333819 6.431475 6.739754 6.042061 4.861269 46 H 6.415248 7.394213 7.256327 6.089870 4.862523 47 H 6.811408 7.960728 8.092713 7.110433 5.798616 48 H 7.818390 8.910809 8.889417 7.764965 6.488755 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396667 2.382790 2.726834 2.397688 1.386489 32 H 5.510035 5.415696 6.192602 6.978570 7.052521 33 H 3.027600 3.504092 3.871756 3.856789 3.417809 34 H 3.192660 3.612268 4.998908 5.878783 5.632190 35 H 2.761653 4.047870 5.008918 5.062017 4.101704 36 H 7.271860 8.290302 9.587221 10.018906 9.199186 37 H 8.272506 9.073959 10.447296 11.099697 10.461640 38 H 9.975713 10.540556 11.925869 12.764770 12.310682 39 H 8.076076 8.098260 9.380641 10.521388 10.511071 40 H 5.840833 6.068431 7.411614 8.423078 8.265738 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906599 4.958904 4.029714 45 H 3.453155 4.465323 5.684106 6.108456 5.413437 46 H 3.330103 3.685631 4.786431 5.491666 5.258169 47 H 4.009353 4.749058 5.679859 6.002816 5.434001 48 H 2.665141 3.207538 3.967089 4.283920 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367515 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980526 4.932076 0.000000 35 H 2.821924 7.100081 4.716077 3.479358 0.000000 36 H 7.828975 8.726826 8.489372 5.173017 5.219205 37 H 9.082147 8.318471 9.186221 5.559781 6.815248 38 H 10.966874 9.037742 10.805004 6.943637 8.936749 39 H 9.374888 7.315576 9.416667 4.961790 8.060791 40 H 7.074118 6.428887 7.512060 2.703576 5.604221 41 H 3.371227 5.059704 4.087939 3.175958 4.531262 42 H 3.392060 7.736275 4.618903 6.934167 6.071240 43 H 2.137743 7.857262 3.943006 6.552919 4.572522 44 H 2.796418 5.163137 2.685934 3.641472 2.566122 45 H 4.096025 4.612437 3.793750 2.552436 3.055008 46 H 4.260370 7.308492 6.156620 2.616858 3.063773 47 H 4.433686 8.528812 6.746334 3.864069 2.517577 48 H 3.080085 7.765530 5.621137 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304077 4.963808 4.307661 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186048 8.732886 9.992857 7.244893 5.378715 42 H 11.087038 12.184224 13.835388 11.496061 9.443880 43 H 9.714278 11.113982 13.068408 11.479261 9.188693 44 H 5.967054 7.011947 8.965520 8.253116 6.074402 45 H 4.770649 5.427638 7.243609 6.626993 4.574442 46 H 5.814308 6.861337 8.425340 6.309384 3.968382 47 H 5.432830 7.012114 8.900822 7.515792 5.117383 48 H 6.732152 8.111851 9.907823 8.018694 5.635104 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955472 4.508708 0.000000 45 H 4.539959 7.164072 6.067120 1.773242 0.000000 46 H 3.523944 6.455649 6.093237 4.759040 4.400000 47 H 4.917063 6.926137 6.014924 4.912515 4.844432 48 H 3.562902 5.188874 4.586886 4.420659 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8971065435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8427031058 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000013 -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 3095. Iteration 1 A*A^-1 deviation from orthogonality is 4.05D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3095. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2770 367. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000186 -0.000003019 -0.000001887 2 9 -0.000000536 -0.000001510 -0.000001044 3 9 0.000002182 0.000002704 0.000001285 4 8 0.000000604 0.000000893 0.000000102 5 7 -0.000002002 0.000000904 0.000000772 6 7 -0.000002102 0.000001306 0.000001415 7 7 -0.000002905 0.000002173 0.000001923 8 7 0.000000325 -0.000000837 -0.000000598 9 7 0.000000020 0.000001924 0.000001126 10 6 -0.000002736 0.000002251 0.000002033 11 6 -0.000002432 0.000001152 0.000001195 12 6 -0.000001447 -0.000000477 0.000000061 13 6 0.000000191 -0.000000086 -0.000000136 14 6 0.000000757 -0.000001339 -0.000000903 15 6 0.000002296 -0.000001069 -0.000001082 16 6 0.000000333 -0.000001764 -0.000001232 17 6 -0.000000384 -0.000002530 -0.000001632 18 6 0.000000042 -0.000001525 -0.000000844 19 6 0.000000409 0.000001132 0.000001094 20 6 0.000000025 -0.000000693 -0.000000396 21 6 -0.000000747 -0.000001100 -0.000000752 22 6 -0.000000739 -0.000000401 -0.000000130 23 6 -0.000000138 0.000000724 0.000000359 24 6 0.000000767 0.000001041 0.000000319 25 6 0.000000699 0.000000410 0.000000107 26 6 0.000000633 0.000000168 0.000000101 27 6 0.000001230 0.000001291 0.000000581 28 6 0.000001348 0.000001642 0.000000881 29 6 0.000001182 0.000000933 0.000000356 30 6 0.000000515 -0.000000167 -0.000000217 31 6 0.000000081 -0.000000450 -0.000000359 32 1 -0.000002988 0.000003049 0.000002534 33 1 -0.000002265 0.000000728 0.000000955 34 1 0.000000515 0.000000424 0.000000262 35 1 0.000000369 -0.000001978 -0.000001305 36 1 -0.000000665 -0.000003175 -0.000001894 37 1 -0.000001291 -0.000001936 -0.000000987 38 1 -0.000001226 -0.000000766 -0.000000215 39 1 0.000001382 0.000001843 0.000000966 40 1 0.000001310 0.000000651 0.000000198 41 1 0.000001469 0.000001869 0.000000942 42 1 0.000001376 0.000001224 0.000000539 43 1 0.000000163 -0.000000750 -0.000000518 44 1 -0.000001780 -0.000001030 -0.000000284 45 1 -0.000001689 -0.000000575 -0.000000017 46 1 0.000002709 -0.000000410 -0.000000798 47 1 0.000002719 -0.000001935 -0.000001772 48 1 0.000002603 -0.000000919 -0.000001103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003175 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000439 RMS 0.000000072 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 17 33 DE= 1.32D-11 DEPred=-8.23D-12 R=-1.60D+00 Trust test=-1.60D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00251 0.00292 0.00354 0.00490 0.00637 Eigenvalues --- 0.00874 0.00964 0.01437 0.01544 0.01651 Eigenvalues --- 0.01807 0.01890 0.02043 0.02064 0.02124 Eigenvalues --- 0.02133 0.02151 0.02169 0.02178 0.02189 Eigenvalues --- 0.02197 0.02203 0.02213 0.02217 0.02229 Eigenvalues --- 0.02235 0.02240 0.02245 0.02289 0.02415 Eigenvalues --- 0.02478 0.02533 0.02558 0.03249 0.04687 Eigenvalues --- 0.04744 0.04902 0.05178 0.05467 0.05549 Eigenvalues --- 0.05637 0.05993 0.06293 0.06708 0.07137 Eigenvalues --- 0.07266 0.08444 0.08484 0.09364 0.12539 Eigenvalues --- 0.14904 0.15663 0.15709 0.15905 0.15985 Eigenvalues --- 0.15998 0.16001 0.16002 0.16004 0.16012 Eigenvalues --- 0.16015 0.16094 0.16170 0.16792 0.18368 Eigenvalues --- 0.19119 0.20543 0.21055 0.22012 0.22107 Eigenvalues --- 0.22598 0.22947 0.23401 0.23630 0.23939 Eigenvalues --- 0.24270 0.24736 0.24941 0.24985 0.25000 Eigenvalues --- 0.25170 0.25555 0.25775 0.25919 0.26811 Eigenvalues --- 0.27602 0.28480 0.29676 0.30143 0.30514 Eigenvalues --- 0.31531 0.33378 0.34381 0.34460 0.34519 Eigenvalues --- 0.34613 0.34736 0.34891 0.34958 0.35295 Eigenvalues --- 0.35360 0.35386 0.35413 0.35439 0.35450 Eigenvalues --- 0.35671 0.35922 0.35929 0.36510 0.36996 Eigenvalues --- 0.41000 0.41142 0.41784 0.42144 0.42306 Eigenvalues --- 0.42888 0.43693 0.45375 0.45941 0.46424 Eigenvalues --- 0.46658 0.46883 0.47100 0.47273 0.47654 Eigenvalues --- 0.47796 0.48332 0.49439 0.50123 0.52320 Eigenvalues --- 0.52582 0.54098 0.54406 0.55921 0.59362 Eigenvalues --- 0.63893 0.67438 1.25947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-7.18651433D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51186605D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24090 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 -0.00000 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0.00000 0.03222 D103 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.705593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995615 7.983399 6.705351 2 9 0 -2.015822 10.796383 2.824367 3 9 0 2.461925 9.478507 0.052752 4 8 0 1.049064 8.394233 4.505522 5 7 0 1.083577 11.158343 5.096597 6 7 0 2.107074 10.873415 5.928118 7 7 0 2.704411 12.485616 4.457002 8 7 0 -0.529293 7.361542 6.476195 9 7 0 3.815239 4.266415 11.913515 10 6 0 3.051360 11.696205 5.506318 11 6 0 1.457770 12.111901 4.225242 12 6 0 -0.144643 10.403711 5.144058 13 6 0 -0.084434 9.167516 4.203925 14 6 0 -1.387739 8.321463 4.371862 15 6 0 -1.376291 7.099201 3.446650 16 6 0 -1.519537 7.873708 5.799363 17 6 0 -2.201480 7.296361 8.061294 18 6 0 -0.888084 7.035865 7.764224 19 6 0 3.016496 4.738405 11.211701 20 6 0 0.111994 6.451373 8.664038 21 6 0 -0.089762 6.418201 10.052230 22 6 0 0.857440 5.854186 10.892030 23 6 0 2.034937 5.317645 10.349717 24 6 0 2.252397 5.352646 8.964995 25 6 0 1.295642 5.915959 8.134335 26 6 0 0.061841 9.644872 2.768034 27 6 0 1.202560 9.324518 2.032185 28 6 0 1.349022 9.801982 0.737676 29 6 0 0.392158 10.601098 0.127937 30 6 0 -0.751291 10.927086 0.851523 31 6 0 -0.895472 10.448474 2.144772 32 1 0 4.023661 11.731621 5.978906 33 1 0 0.798721 12.498506 3.461026 34 1 0 0.851651 7.943409 5.351501 35 1 0 -2.242822 8.955939 4.124736 36 1 0 -2.739592 7.103879 8.978929 37 1 0 -0.985756 6.852648 10.484252 38 1 0 0.697641 5.833841 11.965118 39 1 0 3.164643 4.936599 8.549741 40 1 0 1.455222 5.938287 7.061675 41 1 0 1.971929 8.707475 2.479593 42 1 0 0.541107 10.957482 -0.885611 43 1 0 -1.532114 11.548533 0.425905 44 1 0 -0.974368 11.057402 4.872958 45 1 0 -0.277739 10.078342 6.177004 46 1 0 -0.497664 6.482879 3.650289 47 1 0 -2.273071 6.493702 3.600652 48 1 0 -1.346251 7.412240 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892332 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622496 4.241477 4.795725 0.000000 5 N 5.413703 3.860093 5.492000 2.826812 0.000000 6 N 5.915549 5.161150 6.049100 3.047869 1.349132 7 N 7.603639 5.272533 5.338438 4.413835 2.190396 8 N 2.553814 5.229125 7.395237 2.727859 4.349752 9 N 9.344982 12.619602 13.025938 8.920144 10.071297 10 C 7.196424 5.803350 5.916671 3.989211 2.080706 11 C 6.559582 3.969746 5.035153 3.750554 1.344824 12 C 4.052603 3.006072 5.794100 2.422946 1.442306 13 C 4.016745 2.878654 4.879846 1.404900 2.474774 14 C 2.853897 2.985709 5.900285 2.441551 3.831519 15 C 3.744750 3.803339 5.649030 2.946297 5.024930 16 C 1.735412 4.199872 7.172932 2.922787 4.249578 17 C 1.715008 6.301589 9.520811 4.941141 5.873324 18 C 2.541795 6.309950 8.755333 4.027014 5.291362 19 C 8.184293 11.505246 12.136649 7.887250 9.074485 20 C 3.980050 7.583434 9.425495 4.684663 5.985498 21 C 4.700578 8.667190 10.764113 5.997300 6.957297 22 C 6.075184 9.887777 11.541231 6.875758 7.859534 23 C 6.759742 10.151655 11.114071 6.677721 7.912908 24 C 6.290349 9.249826 9.823171 5.530476 7.073667 25 C 4.973046 7.935999 8.908644 4.401242 6.062624 26 C 5.254616 2.376096 3.627787 2.357450 2.959180 27 C 6.423532 3.626557 2.351141 2.646958 3.573191 28 C 7.602385 4.082314 1.346221 4.033409 4.572786 29 C 7.848040 3.620391 2.355802 4.946213 5.047392 30 C 6.926008 2.346963 3.614024 4.796700 4.630429 31 C 5.593396 1.355755 4.073021 3.684327 3.624061 32 H 7.990440 6.877582 6.529536 4.707148 3.122692 33 H 6.731184 3.350255 4.847986 4.242488 2.133606 34 H 4.078721 4.769514 5.746846 0.978721 3.233353 35 H 2.858690 2.264888 6.244099 3.361104 4.106096 36 H 2.451175 7.213671 10.600531 6.002524 6.791745 37 H 4.426989 8.676861 11.295921 6.500938 7.200554 38 H 6.776864 10.749094 12.581762 7.894598 8.699187 39 H 7.115726 9.692997 9.660308 5.725960 7.413848 40 H 4.911151 7.321477 7.916540 3.567991 5.590048 41 H 6.561846 4.514926 2.593094 2.248152 3.693864 42 H 8.886861 4.508634 2.599507 5.991042 6.010111 43 H 7.367731 2.559750 4.514045 5.766746 5.367444 44 H 4.110061 2.312895 6.126614 3.364782 2.072521 45 H 3.472000 3.844046 6.735875 2.718544 2.046183 46 H 4.221934 4.646855 5.538521 2.603280 5.143160 47 H 3.518583 4.379710 6.626978 3.932860 5.938334 48 H 4.645941 3.475779 4.927483 3.337078 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425389 6.386714 0.000000 9 N 9.077183 11.152972 7.617035 0.000000 10 C 1.321581 1.358163 5.705352 9.840603 0.000000 11 C 2.203459 1.321926 5.619708 11.234716 2.086501 12 C 2.430144 3.594924 3.343252 9.958545 3.466440 13 C 3.268890 4.341831 2.936435 9.933077 4.233640 14 C 4.598707 5.838931 2.467103 10.019527 5.690473 15 C 5.704052 6.832746 3.156639 10.327849 6.706622 16 C 4.708197 6.396355 1.304223 8.880048 5.965774 17 C 5.992444 7.999191 2.304994 7.760225 7.312924 18 C 5.202792 7.317344 1.376159 6.856218 6.506622 19 C 8.147493 10.283123 6.471359 1.163318 8.997977 20 C 5.569565 7.799479 2.454855 5.389542 6.791122 21 C 6.456262 8.713639 3.724394 4.831521 7.641289 22 C 7.169008 9.423203 4.867726 3.508992 8.243081 23 C 7.100867 9.303338 5.075132 2.592301 8.073268 24 C 6.302589 8.450182 4.238819 3.509436 7.269218 25 C 5.486546 7.659491 2.858238 4.832347 6.587888 26 C 3.959599 4.231503 4.394711 11.254138 4.543500 27 C 4.289000 4.257679 5.157695 11.403999 4.594841 28 C 5.353811 4.782505 6.512635 12.713147 5.406106 29 C 6.054518 5.257255 7.186388 13.811066 6.098983 30 C 5.826229 5.231670 6.663282 13.696182 6.059605 31 C 4.848666 4.738724 5.331459 12.483469 5.332383 32 H 2.100572 2.150610 6.330424 9.538990 1.081648 33 H 3.230984 2.150299 6.102726 12.178312 3.146632 34 H 3.239369 4.986431 1.873636 8.084749 4.352720 35 H 5.084338 6.086389 3.317777 10.925055 6.119329 36 H 6.856166 8.890898 3.348953 7.721969 8.166003 37 H 6.818396 9.037445 4.065939 5.637459 8.033566 38 H 7.989316 10.229616 5.828165 3.489829 9.034567 39 H 6.575495 8.599418 4.881097 3.491045 7.414009 40 H 5.105424 7.156278 2.511323 5.648468 6.174174 41 H 4.074541 4.326780 4.903109 10.588659 4.388479 42 H 6.991869 5.963103 8.262732 14.809050 6.906797 43 H 6.631276 5.922500 7.425803 14.614671 6.844022 44 H 3.262284 3.968152 4.053128 10.891616 4.125009 45 H 2.526147 4.200785 2.744776 9.134469 3.761676 46 H 5.590167 6.851052 2.959526 9.580958 6.574130 47 H 6.616997 7.836561 3.473133 10.541917 7.684215 48 H 6.029470 6.810232 4.157804 11.271592 6.880557 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554238 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810790 3.913814 2.553485 1.532995 0.000000 16 C 5.413362 2.953078 2.505769 1.501871 2.481056 17 C 7.162041 4.732490 4.781464 3.914705 4.691987 18 C 6.617671 4.331323 4.226762 3.662040 4.345549 19 C 10.276608 8.882836 8.851085 8.889262 9.228540 20 C 7.318169 5.298783 5.225765 4.916219 5.464047 21 C 8.292579 6.322773 6.462309 6.129742 6.764067 22 C 9.163267 7.398752 7.523033 7.323993 7.872312 23 C 9.165382 7.597205 7.555395 7.514811 7.903338 24 C 8.293625 6.771899 6.533131 6.569729 6.831542 25 C 7.327823 5.581764 5.284444 5.209912 5.523918 26 C 3.187210 2.502791 1.520213 2.534750 3.001531 27 C 3.555859 3.558562 2.529320 3.631784 3.688255 28 C 4.184575 4.691409 3.804238 4.784256 4.697967 29 C 4.495104 5.048622 4.346950 5.135724 5.138536 30 C 4.203061 4.366670 3.844397 4.425734 4.666692 31 C 3.554306 3.092162 2.557098 3.118723 3.625425 32 H 3.131093 4.453658 5.157678 6.595075 7.551895 33 H 1.080665 2.847929 3.525246 4.801866 5.820944 34 H 4.360295 2.662465 1.921360 2.473355 3.050388 35 H 4.864625 2.745435 2.170178 1.093068 2.158276 36 H 8.080573 5.685849 5.840301 4.953290 5.697782 37 H 8.532630 6.468013 6.753777 6.299232 7.052741 38 H 9.994874 8.253485 8.482991 8.258003 8.858139 39 H 8.549834 7.241503 6.880645 7.045294 7.165087 40 H 6.794032 5.116330 4.578777 4.582254 4.736411 41 H 3.860280 3.802166 2.722791 3.875185 3.838271 42 H 5.319190 6.093754 5.431267 6.189513 6.109930 43 H 4.867417 5.049422 4.694513 5.099549 5.380125 44 H 2.728883 1.090528 2.193458 2.811999 4.226495 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986667 4.210569 2.772101 2.166400 1.092386 47 H 6.772994 4.711738 3.507613 2.172392 1.092959 48 H 5.769033 4.233669 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032219 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451291 2.424686 25 C 4.148506 3.760413 2.481900 3.717278 1.402952 26 C 3.850549 6.217453 5.715871 10.202887 6.705506 27 C 4.868911 7.214642 6.516517 10.420476 7.309294 28 C 6.129237 8.515843 7.875812 11.752679 8.693908 29 C 6.577105 8.976992 8.524247 12.810470 9.495459 30 C 5.864677 8.201586 7.933836 12.642360 9.045035 31 C 4.513858 6.829839 6.574511 11.406909 7.713147 32 H 6.755943 7.922137 7.025861 8.792132 7.098739 33 H 5.677226 7.564786 7.155646 11.189757 8.006919 34 H 2.414119 4.133190 3.109911 7.021435 3.707582 35 H 2.121024 4.272282 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611602 2.942186 37 H 4.824487 2.746925 2.727942 4.584455 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409026 39 H 6.175171 5.882376 4.631258 2.673436 3.409732 40 H 3.766759 4.026795 2.681293 4.593474 2.152925 41 H 4.889415 7.110835 6.237089 9.648541 6.840813 42 H 7.644920 10.048518 9.604234 13.825680 10.568111 43 H 6.509881 8.765168 8.638858 13.542566 9.826035 44 H 3.360259 5.081016 4.953749 9.799815 6.063661 45 H 2.558336 3.871788 3.485463 8.044569 4.414990 46 H 2.756293 4.798094 4.169254 8.518654 5.050778 47 H 2.703065 4.532848 4.421251 9.433379 5.597160 48 H 3.435157 5.726940 5.397136 10.189863 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968306 9.000088 8.949855 7.850099 6.650130 27 C 8.627740 9.521511 9.269802 8.058646 6.990220 28 C 10.014039 10.905854 10.628786 9.396885 8.355512 29 C 10.780560 11.773503 11.623183 10.445111 9.320366 30 C 10.267457 11.363719 11.377372 10.291985 9.074176 31 C 8.911799 10.034675 10.111074 9.077003 7.824291 32 H 7.857776 8.289028 8.012371 7.262604 6.775684 33 H 9.011298 9.968464 10.027316 9.136201 8.088058 34 H 5.030842 5.921347 5.768619 4.661704 3.471577 35 H 6.797865 8.064042 8.383722 7.524548 6.151348 36 H 2.940022 4.261493 5.278809 5.290271 4.290408 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150553 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175340 8.952790 8.569351 7.307119 6.342400 42 H 11.859150 12.839647 12.659854 11.461987 10.360777 43 H 11.003037 12.152174 12.248668 11.208372 9.957007 44 H 7.009250 8.164448 8.485023 7.726644 6.497997 45 H 5.333793 6.431454 6.739751 6.042076 4.861286 46 H 6.415249 7.394212 7.256320 6.089857 4.862511 47 H 6.811417 7.960733 8.092708 7.110418 5.798601 48 H 7.818390 8.910808 8.889411 7.764956 6.488747 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510012 5.415659 6.192551 6.978520 7.052482 33 H 3.027616 3.504122 3.871783 3.856803 3.417807 34 H 3.192659 3.612265 4.998905 5.878781 5.632189 35 H 2.761655 4.047873 5.008922 5.062022 4.101708 36 H 7.271855 8.290298 9.587219 10.018905 9.199184 37 H 8.272484 9.073936 10.447273 11.099675 10.461620 38 H 9.975697 10.540537 11.925849 12.764753 12.310668 39 H 8.076097 8.098280 9.380660 10.521407 10.511091 40 H 5.840859 6.068457 7.411638 8.423102 8.265761 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738553 3.976417 4.906605 4.958914 4.029725 45 H 3.453155 4.465317 5.684102 6.108457 5.413443 46 H 3.330108 3.685639 4.786440 5.491673 5.258174 47 H 4.009356 4.749065 5.679868 6.002824 5.434006 48 H 2.665145 3.207546 3.967099 4.283929 3.886534 31 32 33 34 35 31 C 0.000000 32 H 6.367489 0.000000 33 H 2.967397 4.162700 0.000000 34 H 4.428420 4.980546 4.932100 0.000000 35 H 2.821926 7.100082 4.716066 3.479358 0.000000 36 H 7.828971 8.726839 8.489341 5.173013 5.219205 37 H 9.082128 8.318460 9.186174 5.559763 6.815240 38 H 10.966861 9.037751 10.804979 6.943625 8.936745 39 H 9.374910 7.315697 9.416743 4.961812 8.060797 40 H 7.074142 6.428996 7.512134 2.703610 5.604227 41 H 3.371227 5.059669 4.087975 3.175953 4.531264 42 H 3.392060 7.736218 4.618915 6.934165 6.071245 43 H 2.137743 7.857224 3.942993 6.552919 4.572526 44 H 2.796429 5.163137 2.685922 3.641470 2.566117 45 H 4.096033 4.612441 3.793745 2.552434 3.055019 46 H 4.260373 7.308497 6.156639 2.616853 3.063773 47 H 4.433688 8.528817 6.746338 3.864066 2.517576 48 H 3.080087 7.765521 5.621148 3.718293 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324878 0.000000 38 H 4.727038 2.462672 0.000000 39 H 6.304070 4.963808 4.307661 0.000000 40 H 4.757197 4.302146 4.962720 2.477870 0.000000 41 H 8.186044 8.732861 9.992836 7.244914 5.378743 42 H 11.087037 12.184202 13.835369 11.496080 9.443902 43 H 9.714276 11.113964 13.068395 11.479282 9.188715 44 H 5.967022 7.011898 8.965486 8.253144 6.074433 45 H 4.770632 5.427594 7.243578 6.627020 4.574478 46 H 5.814317 6.861343 8.425342 6.309367 3.968362 47 H 5.432846 7.012131 8.900833 7.515769 5.117356 48 H 6.732161 8.111854 9.907823 8.018683 5.635093 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955482 4.508721 0.000000 45 H 4.539948 7.164072 6.067129 1.773242 0.000000 46 H 3.523953 6.455657 6.093241 4.759036 4.400001 47 H 4.917071 6.926146 6.014928 4.912510 4.844438 48 H 3.562910 5.188883 4.586890 4.420659 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969507438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425472924 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000018 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2400 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2790 2671. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000316 -0.000003032 -0.000001860 2 9 -0.000000334 -0.000001623 -0.000000825 3 9 0.000002210 0.000002662 0.000001257 4 8 0.000000697 0.000000605 0.000000524 5 7 -0.000002091 0.000000664 0.000000884 6 7 -0.000002308 0.000001594 0.000001311 7 7 -0.000002617 0.000002169 0.000001918 8 7 0.000000368 -0.000000902 -0.000000758 9 7 0.000000087 0.000001896 0.000001162 10 6 -0.000002680 0.000002248 0.000002032 11 6 -0.000002511 0.000001053 0.000001306 12 6 -0.000001381 -0.000000366 -0.000000071 13 6 0.000000033 -0.000000086 -0.000000191 14 6 0.000000772 -0.000001258 -0.000001027 15 6 0.000002316 -0.000001054 -0.000001157 16 6 0.000000589 -0.000001617 -0.000000998 17 6 -0.000000398 -0.000002582 -0.000001603 18 6 0.000000067 -0.000001353 -0.000000924 19 6 0.000000028 0.000001343 0.000000817 20 6 0.000000003 -0.000000742 -0.000000507 21 6 -0.000000702 -0.000001111 -0.000000567 22 6 -0.000000648 -0.000000510 -0.000000178 23 6 0.000000087 0.000000624 0.000000375 24 6 0.000000785 0.000001071 0.000000598 25 6 0.000000736 0.000000367 0.000000101 26 6 0.000000378 0.000000232 0.000000001 27 6 0.000001216 0.000001297 0.000000612 28 6 0.000001405 0.000001667 0.000000840 29 6 0.000001171 0.000000943 0.000000304 30 6 0.000000470 -0.000000167 -0.000000152 31 6 0.000000083 -0.000000512 -0.000000234 32 1 -0.000002980 0.000003053 0.000002533 33 1 -0.000002287 0.000000768 0.000000873 34 1 0.000000621 0.000000403 0.000000210 35 1 0.000000325 -0.000001932 -0.000001357 36 1 -0.000000734 -0.000003202 -0.000001904 37 1 -0.000001334 -0.000001971 -0.000000981 38 1 -0.000001273 -0.000000779 -0.000000254 39 1 0.000001355 0.000001911 0.000000942 40 1 0.000001337 0.000000714 0.000000167 41 1 0.000001450 0.000001895 0.000000887 42 1 0.000001382 0.000001228 0.000000505 43 1 0.000000170 -0.000000747 -0.000000515 44 1 -0.000001894 -0.000000971 -0.000000351 45 1 -0.000001711 -0.000000664 -0.000000111 46 1 0.000002718 -0.000000406 -0.000000786 47 1 0.000002730 -0.000001899 -0.000001746 48 1 0.000002610 -0.000000921 -0.000001106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003202 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000066 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 34 DE= 3.64D-12 DEPred=-1.71D-11 R=-2.13D-01 Trust test=-2.13D-01 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00230 0.00286 0.00341 0.00454 0.00721 Eigenvalues --- 0.00864 0.00952 0.01391 0.01568 0.01655 Eigenvalues --- 0.01808 0.01889 0.02043 0.02064 0.02124 Eigenvalues --- 0.02134 0.02151 0.02170 0.02179 0.02191 Eigenvalues --- 0.02197 0.02202 0.02216 0.02217 0.02228 Eigenvalues --- 0.02234 0.02240 0.02244 0.02289 0.02419 Eigenvalues --- 0.02474 0.02525 0.02554 0.03241 0.04687 Eigenvalues --- 0.04741 0.04890 0.05190 0.05477 0.05556 Eigenvalues --- 0.05637 0.06003 0.06301 0.06729 0.07184 Eigenvalues --- 0.07325 0.08455 0.08484 0.09344 0.12609 Eigenvalues --- 0.15173 0.15656 0.15700 0.15906 0.15983 Eigenvalues --- 0.15997 0.16000 0.16002 0.16005 0.16012 Eigenvalues --- 0.16015 0.16092 0.16169 0.16892 0.18414 Eigenvalues --- 0.19239 0.20465 0.21051 0.22014 0.22090 Eigenvalues --- 0.22623 0.22943 0.23405 0.23631 0.23952 Eigenvalues --- 0.24242 0.24744 0.24948 0.24978 0.24998 Eigenvalues --- 0.25206 0.25572 0.25782 0.25926 0.26670 Eigenvalues --- 0.27317 0.28676 0.29652 0.30132 0.30537 Eigenvalues --- 0.31596 0.33375 0.34396 0.34470 0.34544 Eigenvalues --- 0.34612 0.34728 0.34909 0.34955 0.35296 Eigenvalues --- 0.35361 0.35387 0.35419 0.35443 0.35447 Eigenvalues --- 0.35671 0.35923 0.35932 0.36507 0.37042 Eigenvalues --- 0.40864 0.41189 0.41783 0.42206 0.42324 Eigenvalues --- 0.42820 0.43719 0.45375 0.46165 0.46457 Eigenvalues --- 0.46768 0.46922 0.47106 0.47297 0.47667 Eigenvalues --- 0.47800 0.48409 0.49528 0.50180 0.52366 Eigenvalues --- 0.52486 0.54086 0.54403 0.55954 0.59364 Eigenvalues --- 0.64050 0.67521 1.25910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-6.04825374D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30412678D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24090 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 -0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 -0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 -0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 -0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 -0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10006 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 -0.00000 0.00000 -0.00000 -0.00000 2.07060 A73 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 0.00000 0.00000 0.00000 0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14216 -0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00001 -0.00001 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06121 -0.00000 0.00000 -0.00000 -0.00000 3.06121 D10 -0.01017 0.00000 0.00000 0.00000 0.00000 -0.01017 D11 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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 0.000028 0.000004 NO Predicted change in Energy=-1.545292D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983384 6.705345 2 9 0 -2.015820 10.796395 2.824376 3 9 0 2.461899 9.478488 0.052732 4 8 0 1.049062 8.394236 4.505519 5 7 0 1.083589 11.158335 5.096603 6 7 0 2.107066 10.873407 5.928148 7 7 0 2.704452 12.485576 4.457017 8 7 0 -0.529292 7.361553 6.476196 9 7 0 3.815249 4.266443 11.913519 10 6 0 3.051371 11.696178 5.506352 11 6 0 1.457810 12.111875 4.225241 12 6 0 -0.144641 10.403717 5.144053 13 6 0 -0.084436 9.167520 4.203922 14 6 0 -1.387741 8.321470 4.371862 15 6 0 -1.376298 7.099208 3.446649 16 6 0 -1.519538 7.873714 5.799363 17 6 0 -2.201486 7.296346 8.061286 18 6 0 -0.888086 7.035865 7.764221 19 6 0 3.016504 4.738428 11.211703 20 6 0 0.111994 6.451377 8.664037 21 6 0 -0.089779 6.418172 10.052226 22 6 0 0.857425 5.854162 10.892027 23 6 0 2.034943 5.317662 10.349718 24 6 0 2.252421 5.352696 8.965000 25 6 0 1.295662 5.916003 8.134338 26 6 0 0.061835 9.644873 2.768030 27 6 0 1.202547 9.324512 2.032174 28 6 0 1.349003 9.801972 0.737663 29 6 0 0.392139 10.601093 0.127929 30 6 0 -0.751302 10.927089 0.851522 31 6 0 -0.895477 10.448480 2.144773 32 1 0 4.023664 11.731587 5.978958 33 1 0 0.798781 12.498477 3.461006 34 1 0 0.851650 7.943415 5.351500 35 1 0 -2.242823 8.955949 4.124738 36 1 0 -2.739601 7.103854 8.978917 37 1 0 -0.985790 6.852587 10.484246 38 1 0 0.697612 5.833790 11.965111 39 1 0 3.164682 4.936681 8.549749 40 1 0 1.455256 5.938356 7.061681 41 1 0 1.971916 8.707465 2.479577 42 1 0 0.541084 10.957474 -0.885621 43 1 0 -1.532125 11.548540 0.425909 44 1 0 -0.974357 11.057417 4.872946 45 1 0 -0.277748 10.078349 6.176998 46 1 0 -0.497671 6.482886 3.650285 47 1 0 -2.273078 6.493711 3.600654 48 1 0 -1.346261 7.412248 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892336 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622500 4.241475 4.795730 0.000000 5 N 5.413716 3.860098 5.492019 2.826803 0.000000 6 N 5.915546 5.161155 6.049151 3.047874 1.349132 7 N 7.603654 5.272553 5.338459 4.413811 2.190396 8 N 2.553814 5.229119 7.395237 2.727857 4.349737 9 N 9.344982 12.619594 13.025945 8.920142 10.071270 10 C 7.196426 5.803364 5.916722 3.989201 2.080706 11 C 6.559604 3.969763 5.035152 3.750529 1.344824 12 C 4.052621 3.006062 5.794105 2.422946 1.442306 13 C 4.016752 2.878650 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900280 2.441551 3.831517 15 C 3.744739 3.803340 5.649019 2.946299 5.024928 16 C 1.735412 4.199869 7.172929 2.922787 4.249573 17 C 1.715008 6.301590 9.520812 4.941145 5.873332 18 C 2.541795 6.309948 8.755334 4.027016 5.291356 19 C 8.184294 11.505238 12.136656 7.887247 9.074459 20 C 3.980050 7.583429 9.425499 4.684663 5.985485 21 C 4.700577 8.667195 10.764129 5.997312 6.957308 22 C 6.075184 9.887779 11.541248 6.875768 7.859538 23 C 6.759743 10.151648 11.114077 6.677720 7.912885 24 C 6.290351 9.249810 9.823165 5.530462 7.073620 25 C 4.973048 7.935983 8.908635 4.401225 6.062579 26 C 5.254620 2.376095 3.627787 2.357451 2.959189 27 C 6.423533 3.626557 2.351142 2.646962 3.573204 28 C 7.602385 4.082314 1.346221 4.033413 4.572803 29 C 7.848039 3.620392 2.355802 4.946216 5.047410 30 C 6.926009 2.346964 3.614025 4.796701 4.630444 31 C 5.593399 1.355755 4.073021 3.684328 3.624072 32 H 7.990434 6.877597 6.529604 4.707142 3.122692 33 H 6.731217 3.350277 4.847951 4.242457 2.133606 34 H 4.078725 4.769510 5.746851 0.978721 3.233338 35 H 2.858692 2.264887 6.244093 3.361105 4.106098 36 H 2.451174 7.213674 10.600532 6.002529 6.791757 37 H 4.426988 8.676876 11.295946 6.500960 7.200589 38 H 6.776863 10.749102 12.581785 7.894614 8.699204 39 H 7.115728 9.692974 9.660291 5.725935 7.413781 40 H 4.911154 7.321453 7.916517 3.567956 5.589978 41 H 6.561847 4.514926 2.593094 2.248157 3.693876 42 H 8.886859 4.508634 2.599507 5.991045 6.010131 43 H 7.367731 2.559751 4.514045 5.766747 5.367458 44 H 4.110094 2.312881 6.126609 3.364782 2.072522 45 H 3.472011 3.844028 6.735884 2.718548 2.046182 46 H 4.221924 4.646855 5.538509 2.603281 5.143155 47 H 3.518564 4.379711 6.626965 3.932861 5.938333 48 H 4.645932 3.475782 4.927470 3.337081 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425365 6.386689 0.000000 9 N 9.077143 11.152911 7.617035 0.000000 10 C 1.321581 1.358163 5.705323 9.840541 0.000000 11 C 2.203458 1.321926 5.619691 11.234675 2.086501 12 C 2.430143 3.594925 3.343250 9.958540 3.466440 13 C 3.268897 4.341825 2.936433 9.933075 4.233641 14 C 4.598705 5.838927 2.467103 10.019528 5.690469 15 C 5.704055 6.832739 3.156643 10.327856 6.706621 16 C 4.708184 6.396347 1.304223 8.880048 5.965760 17 C 5.992434 7.999194 2.304994 7.760226 7.312915 18 C 5.202771 7.317327 1.376160 6.856218 6.506597 19 C 8.147453 10.283067 6.471359 1.163318 8.997918 20 C 5.569537 7.799449 2.454855 5.389543 6.791085 21 C 6.456258 8.713637 3.724396 4.831521 7.641278 22 C 7.168997 9.423190 4.867728 3.508992 8.243060 23 C 7.100830 9.303288 5.075132 2.592301 8.073214 24 C 6.302526 8.450101 4.238818 3.509436 7.269135 25 C 5.486484 7.659417 2.858235 4.832346 6.587811 26 C 3.959622 4.231512 4.394710 11.254136 4.543521 27 C 4.289038 4.257688 5.157694 11.404002 4.594874 28 C 5.353856 4.782527 6.512634 12.713151 5.406151 29 C 6.054558 5.257287 7.186386 13.811068 6.099030 30 C 5.826258 5.231703 6.663279 13.696180 6.059643 31 C 4.848686 4.738747 5.331456 12.483465 5.332408 32 H 2.100572 2.150610 6.330391 9.538911 1.081648 33 H 3.230983 2.150300 6.102715 12.178277 3.146632 34 H 3.239358 4.986401 1.873635 8.084747 4.352698 35 H 5.084336 6.086395 3.317776 10.925054 6.119331 36 H 6.856158 8.890907 3.348954 7.721971 8.165997 37 H 6.818414 9.037474 4.065944 5.637458 8.033583 38 H 7.989319 10.229621 5.828168 3.489828 9.034564 39 H 6.575413 8.599307 4.881094 3.491046 7.413899 40 H 5.105339 7.156176 2.511318 5.648467 6.174070 41 H 4.074582 4.326777 4.903110 10.588664 4.388507 42 H 6.991911 5.963140 8.262730 14.809053 6.906848 43 H 6.631301 5.922538 7.425800 14.614668 6.844059 44 H 3.262281 3.968157 4.053134 10.891616 4.125010 45 H 2.526140 4.200785 2.744772 9.134471 3.761672 46 H 5.590169 6.851036 2.959532 9.580967 6.574124 47 H 6.616995 7.836556 3.473137 10.541924 7.684211 48 H 6.029481 6.810232 4.157808 11.271600 6.880564 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162054 4.732507 4.781470 3.914705 4.691980 18 C 6.617665 4.331330 4.226764 3.662040 4.345548 19 C 10.276570 8.882832 8.851083 8.889263 9.228546 20 C 7.318153 5.298786 5.225766 4.916220 5.464049 21 C 8.292589 6.322795 6.462321 6.129746 6.764065 22 C 9.163267 7.398769 7.523043 7.323997 7.872312 23 C 9.165350 7.597203 7.555394 7.514812 7.903343 24 C 8.293564 6.771879 6.533118 6.569727 6.831552 25 C 7.327767 5.581743 5.284430 5.209909 5.523927 26 C 3.187209 2.502791 1.520213 2.534747 3.001527 27 C 3.555854 3.558566 2.529321 3.631780 3.688247 28 C 4.184578 4.691412 3.804239 4.784251 4.697958 29 C 4.495117 5.048623 4.346950 5.135720 5.138528 30 C 4.203079 4.366667 3.844396 4.425730 4.666687 31 C 3.554320 3.092158 2.557096 3.118720 3.625423 32 H 3.131093 4.453658 5.157681 6.595071 7.551895 33 H 1.080665 2.847931 3.525233 4.801866 5.820934 34 H 4.360269 2.662464 1.921360 2.473356 3.050393 35 H 4.864633 2.745434 2.170177 1.093068 2.158276 36 H 8.080593 5.685869 5.840308 4.953290 5.697772 37 H 8.532668 6.468053 6.753800 6.299240 7.052736 38 H 9.994891 8.253512 8.483007 8.258008 8.858136 39 H 8.549748 7.241469 6.880623 7.045290 7.165100 40 H 6.793949 5.116290 4.578749 4.582248 4.736427 41 H 3.860266 3.802173 2.722793 3.875182 3.838263 42 H 5.319205 6.093754 5.431267 6.189508 6.109921 43 H 4.867441 5.049417 4.694512 5.099546 5.380121 44 H 2.728890 1.090528 2.193459 2.812005 4.226499 45 H 3.310098 1.091126 2.181744 2.752676 4.187707 46 H 5.986652 4.210569 2.772100 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532129 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202886 6.705507 27 C 4.868909 7.214645 6.516519 10.420478 7.309296 28 C 6.129234 8.515844 7.875814 11.752683 8.693910 29 C 6.577102 8.976993 8.524247 12.810472 9.495460 30 C 5.864675 8.201587 7.933835 12.642359 9.045035 31 C 4.513856 6.829842 6.574511 11.406906 7.713146 32 H 6.755925 7.922118 7.025828 8.792057 7.098692 33 H 5.677230 7.564810 7.155649 11.189726 8.006911 34 H 2.414119 4.133193 3.109912 7.021433 3.707583 35 H 2.121024 4.272283 4.332191 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611605 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175168 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110839 6.237093 9.648546 6.840817 42 H 7.644917 10.048518 9.604234 13.825683 10.568112 43 H 6.509878 8.765169 8.638857 13.542563 9.826034 44 H 3.360273 5.081044 4.953766 9.799818 6.063672 45 H 2.558332 3.871802 3.485470 8.044571 4.414996 46 H 2.756293 4.798087 4.169254 8.518662 5.050781 47 H 2.703063 4.532834 4.421247 9.433386 5.597160 48 H 3.435157 5.726934 5.397136 10.189870 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968318 9.000098 8.949855 7.850088 6.650118 27 C 8.627755 9.521525 9.269805 8.058637 6.990209 28 C 10.014054 10.905868 10.628789 9.396877 8.355502 29 C 10.780572 11.773514 11.623185 10.445101 9.320355 30 C 10.267467 11.363728 11.377371 10.291973 9.074164 31 C 8.911809 10.034683 10.111072 9.076990 7.824278 32 H 7.857755 8.288995 8.012303 7.262506 6.775595 33 H 9.011317 9.968472 10.027291 9.136148 8.088009 34 H 5.030853 5.921355 5.768618 4.661691 3.471561 35 H 6.797869 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290414 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175357 8.952806 8.569356 7.307110 6.342390 42 H 11.859163 12.839659 12.659856 11.461978 10.360767 43 H 11.003045 12.152181 12.248665 11.208360 9.956994 44 H 7.009280 8.164472 8.485028 7.726631 6.497984 45 H 5.333819 6.431475 6.739754 6.042061 4.861268 46 H 6.415248 7.394214 7.256327 6.089871 4.862523 47 H 6.811408 7.960727 8.092713 7.110433 5.798616 48 H 7.818390 8.910809 8.889417 7.764965 6.488755 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385401 1.391876 0.000000 31 C 1.396667 2.382790 2.726834 2.397688 1.386489 32 H 5.510038 5.415701 6.192608 6.978576 7.052526 33 H 3.027599 3.504089 3.871754 3.856789 3.417810 34 H 3.192660 3.612268 4.998908 5.878783 5.632190 35 H 2.761652 4.047869 5.008917 5.062016 4.101703 36 H 7.271860 8.290302 9.587221 10.018906 9.199185 37 H 8.272506 9.073960 10.447297 11.099697 10.461640 38 H 9.975714 10.540557 11.925870 12.764771 12.310682 39 H 8.076076 8.098261 9.380642 10.521389 10.511071 40 H 5.840833 6.068432 7.411615 8.423079 8.265739 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906599 4.958904 4.029713 45 H 3.453155 4.465323 5.684107 6.108457 5.413437 46 H 3.330103 3.685630 4.786430 5.491665 5.258169 47 H 4.009353 4.749057 5.679858 6.002815 5.434001 48 H 2.665141 3.207537 3.967088 4.283919 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367518 0.000000 33 H 2.967401 4.162700 0.000000 34 H 4.428419 4.980524 4.932073 0.000000 35 H 2.821923 7.100082 4.716079 3.479358 0.000000 36 H 7.828975 8.726822 8.489373 5.173017 5.219205 37 H 9.082147 8.318466 9.186221 5.559782 6.815248 38 H 10.966874 9.037736 10.805003 6.943638 8.936749 39 H 9.374889 7.315570 9.416664 4.961791 8.060791 40 H 7.074118 6.428883 7.512058 2.703576 5.604221 41 H 3.371227 5.059709 4.087936 3.175958 4.531261 42 H 3.392060 7.736282 4.618903 6.934168 6.071239 43 H 2.137743 7.857267 3.943008 6.552919 4.572522 44 H 2.796418 5.163137 2.685935 3.641472 2.566123 45 H 4.096025 4.612436 3.793751 2.552436 3.055008 46 H 4.260370 7.308492 6.156618 2.616858 3.063773 47 H 4.433686 8.528812 6.746335 3.864069 2.517577 48 H 3.080085 7.765531 5.621137 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304077 4.963808 4.307661 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186049 8.732887 9.992859 7.244894 5.378716 42 H 11.087038 12.184224 13.835388 11.496062 9.443881 43 H 9.714277 11.113981 13.068408 11.479262 9.188693 44 H 5.967055 7.011947 8.965520 8.253116 6.074403 45 H 4.770649 5.427637 7.243609 6.626993 4.574442 46 H 5.814307 6.861337 8.425340 6.309384 3.968383 47 H 5.432829 7.012113 8.900822 7.515792 5.117383 48 H 6.732152 8.111851 9.907824 8.018695 5.635105 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955472 4.508708 0.000000 45 H 4.539960 7.164072 6.067120 1.773242 0.000000 46 H 3.523943 6.455649 6.093238 4.759040 4.400000 47 H 4.917062 6.926136 6.014924 4.912516 4.844431 48 H 3.562900 5.188873 4.586886 4.420660 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970652903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426618588 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000019 -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 1526. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2988 2517. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2803. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2255 855. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000213 -0.000003029 -0.000001896 2 9 -0.000000543 -0.000001506 -0.000001066 3 9 0.000002209 0.000002697 0.000001261 4 8 0.000000582 0.000000924 0.000000055 5 7 -0.000002043 0.000001174 0.000000817 6 7 -0.000002001 0.000001217 0.000001297 7 7 -0.000003032 0.000002389 0.000001871 8 7 0.000000237 -0.000000802 -0.000000595 9 7 0.000000051 0.000001909 0.000001153 10 6 -0.000002773 0.000002081 0.000002204 11 6 -0.000002377 0.000000875 0.000001098 12 6 -0.000001464 -0.000000540 0.000000090 13 6 0.000000234 -0.000000005 -0.000000173 14 6 0.000000737 -0.000001350 -0.000000877 15 6 0.000002322 -0.000001034 -0.000001047 16 6 0.000000409 -0.000001803 -0.000001237 17 6 -0.000000391 -0.000002511 -0.000001646 18 6 0.000000070 -0.000001538 -0.000000876 19 6 0.000000215 0.000001241 0.000000917 20 6 0.000000025 -0.000000690 -0.000000387 21 6 -0.000000736 -0.000001110 -0.000000740 22 6 -0.000000556 -0.000000487 -0.000000186 23 6 -0.000000112 0.000000709 0.000000440 24 6 0.000000744 0.000001040 0.000000460 25 6 0.000000746 0.000000383 0.000000129 26 6 0.000000640 0.000000167 0.000000147 27 6 0.000001235 0.000001296 0.000000576 28 6 0.000001291 0.000001644 0.000000936 29 6 0.000001199 0.000000934 0.000000330 30 6 0.000000529 -0.000000166 -0.000000227 31 6 0.000000091 -0.000000450 -0.000000340 32 1 -0.000002956 0.000003084 0.000002534 33 1 -0.000002232 0.000000717 0.000000977 34 1 0.000000531 0.000000392 0.000000302 35 1 0.000000358 -0.000001980 -0.000001301 36 1 -0.000000655 -0.000003182 -0.000001880 37 1 -0.000001315 -0.000001934 -0.000000988 38 1 -0.000001244 -0.000000766 -0.000000249 39 1 0.000001358 0.000001869 0.000000965 40 1 0.000001304 0.000000667 0.000000186 41 1 0.000001471 0.000001864 0.000000939 42 1 0.000001369 0.000001222 0.000000549 43 1 0.000000160 -0.000000748 -0.000000520 44 1 -0.000001786 -0.000001025 -0.000000301 45 1 -0.000001692 -0.000000552 -0.000000016 46 1 0.000002698 -0.000000412 -0.000000805 47 1 0.000002706 -0.000001952 -0.000001778 48 1 0.000002602 -0.000000922 -0.000001102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003182 RMS 0.000001354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000500 RMS 0.000000075 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 DE= -1.46D-11 DEPred=-1.55D-11 R= 9.42D-01 Trust test= 9.42D-01 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00248 0.00291 0.00348 0.00466 0.00658 Eigenvalues --- 0.00872 0.00961 0.01451 0.01554 0.01652 Eigenvalues --- 0.01807 0.01892 0.02043 0.02064 0.02124 Eigenvalues --- 0.02133 0.02150 0.02169 0.02179 0.02191 Eigenvalues --- 0.02197 0.02203 0.02216 0.02219 0.02229 Eigenvalues --- 0.02235 0.02240 0.02247 0.02289 0.02414 Eigenvalues --- 0.02481 0.02520 0.02578 0.03249 0.04693 Eigenvalues --- 0.04749 0.04891 0.05192 0.05473 0.05549 Eigenvalues --- 0.05637 0.06006 0.06331 0.06708 0.07165 Eigenvalues --- 0.07282 0.08447 0.08488 0.09362 0.12555 Eigenvalues --- 0.14925 0.15666 0.15728 0.15906 0.15985 Eigenvalues --- 0.15997 0.16000 0.16002 0.16006 0.16013 Eigenvalues --- 0.16016 0.16098 0.16157 0.16804 0.18388 Eigenvalues --- 0.19161 0.20494 0.21074 0.22011 0.22091 Eigenvalues --- 0.22603 0.22945 0.23400 0.23642 0.23946 Eigenvalues --- 0.24278 0.24734 0.24937 0.24978 0.25003 Eigenvalues --- 0.25169 0.25564 0.25783 0.25950 0.26874 Eigenvalues --- 0.27689 0.28641 0.29678 0.30155 0.30520 Eigenvalues --- 0.31597 0.33394 0.34385 0.34464 0.34525 Eigenvalues --- 0.34613 0.34740 0.34895 0.34967 0.35297 Eigenvalues --- 0.35360 0.35387 0.35418 0.35440 0.35447 Eigenvalues --- 0.35672 0.35919 0.35932 0.36519 0.37020 Eigenvalues --- 0.40896 0.41214 0.41798 0.42147 0.42305 Eigenvalues --- 0.42884 0.43700 0.45375 0.46102 0.46434 Eigenvalues --- 0.46691 0.46911 0.47122 0.47278 0.47682 Eigenvalues --- 0.47832 0.48368 0.49528 0.50077 0.52312 Eigenvalues --- 0.52499 0.54115 0.54432 0.55940 0.59413 Eigenvalues --- 0.63900 0.67452 1.25887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-6.82610009D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48191020D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -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 0.000118 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.306193D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995617 7.983395 6.705350 2 9 0 -2.015821 10.796385 2.824368 3 9 0 2.461921 9.478502 0.052750 4 8 0 1.049063 8.394234 4.505522 5 7 0 1.083580 11.158342 5.096597 6 7 0 2.107075 10.873413 5.928120 7 7 0 2.704417 12.485610 4.457002 8 7 0 -0.529293 7.361545 6.476196 9 7 0 3.815241 4.266420 11.913516 10 6 0 3.051363 11.696201 5.506320 11 6 0 1.457777 12.111897 4.225240 12 6 0 -0.144642 10.403713 5.144058 13 6 0 -0.084435 9.167517 4.203925 14 6 0 -1.387740 8.321465 4.371863 15 6 0 -1.376294 7.099203 3.446651 16 6 0 -1.519537 7.873710 5.799364 17 6 0 -2.201482 7.296357 8.061293 18 6 0 -0.888085 7.035864 7.764224 19 6 0 3.016498 4.738409 11.211701 20 6 0 0.111994 6.451373 8.664038 21 6 0 -0.089766 6.418192 10.052229 22 6 0 0.857436 5.854178 10.892029 23 6 0 2.034938 5.317648 10.349717 24 6 0 2.252403 5.352658 8.964996 25 6 0 1.295646 5.915969 8.134336 26 6 0 0.061840 9.644872 2.768034 27 6 0 1.202558 9.324517 2.032184 28 6 0 1.349019 9.801979 0.737675 29 6 0 0.392156 10.601097 0.127936 30 6 0 -0.751292 10.927086 0.851523 31 6 0 -0.895472 10.448475 2.144772 32 1 0 4.023663 11.731616 5.978910 33 1 0 0.798730 12.498502 3.461021 34 1 0 0.851650 7.943410 5.351501 35 1 0 -2.242822 8.955942 4.124738 36 1 0 -2.739594 7.103873 8.978927 37 1 0 -0.985765 6.852631 10.484251 38 1 0 0.697633 5.833826 11.965116 39 1 0 3.164653 4.936619 8.549743 40 1 0 1.455230 5.938304 7.061677 41 1 0 1.971927 8.707473 2.479591 42 1 0 0.541105 10.957480 -0.885613 43 1 0 -1.532114 11.548534 0.425905 44 1 0 -0.974366 11.057405 4.872957 45 1 0 -0.277739 10.078344 6.177003 46 1 0 -0.497667 6.482881 3.650288 47 1 0 -2.273074 6.493705 3.600654 48 1 0 -1.346255 7.412243 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622497 4.241477 4.795725 0.000000 5 N 5.413707 3.860094 5.492002 2.826811 0.000000 6 N 5.915552 5.161151 6.049105 3.047869 1.349132 7 N 7.603644 5.272535 5.338440 4.413832 2.190396 8 N 2.553814 5.229124 7.395237 2.727859 4.349750 9 N 9.344982 12.619601 13.025937 8.920144 10.071293 10 C 7.196428 5.803352 5.916676 3.989209 2.080706 11 C 6.559587 3.969747 5.035151 3.750550 1.344824 12 C 4.052608 3.006071 5.794101 2.422946 1.442306 13 C 4.016747 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985709 5.900285 2.441551 3.831519 15 C 3.744747 3.803339 5.649028 2.946298 5.024929 16 C 1.735412 4.199873 7.172931 2.922787 4.249578 17 C 1.715008 6.301591 9.520811 4.941142 5.873328 18 C 2.541795 6.309951 8.755332 4.027015 5.291363 19 C 8.184294 11.505245 12.136648 7.887249 9.074481 20 C 3.980050 7.583434 9.425495 4.684663 5.985497 21 C 4.700578 8.667193 10.764116 5.997303 6.957302 22 C 6.075184 9.887779 11.541234 6.875761 7.859538 23 C 6.759742 10.151655 11.114070 6.677721 7.912905 24 C 6.290349 9.249823 9.823168 5.530472 7.073658 25 C 4.973047 7.935996 8.908640 4.401237 6.062615 26 C 5.254618 2.376096 3.627787 2.357450 2.959181 27 C 6.423532 3.626557 2.351142 2.646958 3.573192 28 C 7.602386 4.082313 1.346221 4.033409 4.572787 29 C 7.848041 3.620391 2.355802 4.946214 5.047394 30 C 6.926010 2.346963 3.614024 4.796700 4.630431 31 C 5.593398 1.355755 4.073021 3.684327 3.624062 32 H 7.990442 6.877584 6.529543 4.707148 3.122692 33 H 6.731190 3.350257 4.847981 4.242483 2.133606 34 H 4.078722 4.769514 5.746846 0.978721 3.233351 35 H 2.858690 2.264889 6.244098 3.361105 4.106096 36 H 2.451175 7.213674 10.600531 6.002525 6.791750 37 H 4.426989 8.676867 11.295926 6.500944 7.200566 38 H 6.776864 10.749098 12.581766 7.894602 8.699194 39 H 7.115726 9.692992 9.660302 5.725954 7.413833 40 H 4.911152 7.321471 7.916533 3.567982 5.590033 41 H 6.561846 4.514926 2.593094 2.248153 3.693866 42 H 8.886861 4.508634 2.599507 5.991042 6.010113 43 H 7.367733 2.559751 4.514045 5.766746 5.367445 44 H 4.110068 2.312893 6.126614 3.364782 2.072521 45 H 3.472005 3.844044 6.735876 2.718545 2.046183 46 H 4.221931 4.646854 5.538518 2.603280 5.143159 47 H 3.518578 4.379710 6.626976 3.932860 5.938334 48 H 4.645938 3.475778 4.927482 3.337079 5.216350 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425386 6.386711 0.000000 9 N 9.077177 11.152964 7.617035 0.000000 10 C 1.321581 1.358163 5.705349 9.840595 0.000000 11 C 2.203459 1.321926 5.619706 11.234711 2.086501 12 C 2.430144 3.594924 3.343252 9.958544 3.466440 13 C 3.268890 4.341830 2.936435 9.933076 4.233639 14 C 4.598707 5.838930 2.467103 10.019528 5.690472 15 C 5.704052 6.832744 3.156640 10.327851 6.706622 16 C 4.708196 6.396355 1.304223 8.880048 5.965773 17 C 5.992446 7.999194 2.304994 7.760226 7.312926 18 C 5.202791 7.317343 1.376159 6.856218 6.506621 19 C 8.147487 10.283116 6.471359 1.163318 8.997969 20 C 5.569563 7.799476 2.454855 5.389542 6.791119 21 C 6.456267 8.713644 3.724394 4.831521 7.641293 22 C 7.169011 9.423206 4.867726 3.508992 8.243083 23 C 7.100863 9.303332 5.075132 2.592301 8.073262 24 C 6.302577 8.450168 4.238819 3.509436 7.269203 25 C 5.486534 7.659478 2.858237 4.832346 6.587874 26 C 3.959601 4.231503 4.394711 11.254137 4.543502 27 C 4.289003 4.257680 5.157694 11.403998 4.594844 28 C 5.353816 4.782507 6.512634 12.713146 5.406110 29 C 6.054522 5.257257 7.186388 13.811066 6.098988 30 C 5.826232 5.231673 6.663281 13.696181 6.059609 31 C 4.848668 4.738726 5.331459 12.483468 5.332385 32 H 2.100572 2.150610 6.330421 9.538980 1.081648 33 H 3.230984 2.150299 6.102725 12.178307 3.146632 34 H 3.239367 4.986428 1.873636 8.084749 4.352717 35 H 5.084337 6.086389 3.317777 10.925054 6.119329 36 H 6.856169 8.890903 3.348953 7.721969 8.166006 37 H 6.818407 9.037457 4.065940 5.637459 8.033577 38 H 7.989323 10.229623 5.828166 3.489829 9.034574 39 H 6.575478 8.599397 4.881096 3.491045 7.413987 40 H 5.105405 7.156258 2.511322 5.648468 6.174152 41 H 4.074545 4.326779 4.903109 10.588659 4.388481 42 H 6.991873 5.963106 8.262731 14.809049 6.906802 43 H 6.631278 5.922504 7.425803 14.614670 6.844026 44 H 3.262284 3.968152 4.053128 10.891615 4.125009 45 H 2.526146 4.200785 2.744776 9.134469 3.761675 46 H 5.590167 6.851050 2.959528 9.580961 6.574129 47 H 6.616996 7.836560 3.473134 10.541919 7.684215 48 H 6.029471 6.810231 4.157806 11.271594 6.880557 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323889 1.554237 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810787 3.913814 2.553485 1.532995 0.000000 16 C 5.413362 2.953079 2.505770 1.501871 2.481056 17 C 7.162045 4.732495 4.781465 3.914705 4.691985 18 C 6.617671 4.331325 4.226762 3.662040 4.345549 19 C 10.276603 8.882835 8.851085 8.889263 9.228542 20 C 7.318168 5.298784 5.225766 4.916220 5.464048 21 C 8.292585 6.322779 6.462312 6.129743 6.764067 22 C 9.163271 7.398757 7.523036 7.323994 7.872312 23 C 9.165378 7.597205 7.555395 7.514811 7.903340 24 C 8.293614 6.771894 6.533128 6.569728 6.831544 25 C 7.327812 5.581759 5.284441 5.209911 5.523921 26 C 3.187208 2.502791 1.520213 2.534749 3.001530 27 C 3.555857 3.558563 2.529320 3.631783 3.688253 28 C 4.184574 4.691409 3.804238 4.784255 4.697966 29 C 4.495104 5.048623 4.346950 5.135724 5.138535 30 C 4.203062 4.366669 3.844397 4.425734 4.666691 31 C 3.554307 3.092161 2.557097 3.118723 3.625424 32 H 3.131093 4.453658 5.157678 6.595075 7.551895 33 H 1.080665 2.847929 3.525244 4.801866 5.820941 34 H 4.360291 2.662465 1.921360 2.473355 3.050389 35 H 4.864625 2.745435 2.170178 1.093068 2.158276 36 H 8.080579 5.685854 5.840303 4.953290 5.697780 37 H 8.532642 6.468024 6.753783 6.299234 7.052739 38 H 9.994882 8.253492 8.482995 8.258004 8.858138 39 H 8.549817 7.241494 6.880640 7.045293 7.165091 40 H 6.794014 5.116320 4.578769 4.582252 4.736415 41 H 3.860277 3.802167 2.722791 3.875184 3.838270 42 H 5.319190 6.093754 5.431267 6.189512 6.109928 43 H 4.867419 5.049422 4.694513 5.099549 5.380123 44 H 2.728883 1.090528 2.193458 2.811999 4.226495 45 H 3.310095 1.091126 2.181745 2.752682 4.187711 46 H 5.986664 4.210569 2.772101 2.166400 1.092386 47 H 6.772992 4.711738 3.507613 2.172392 1.092959 48 H 5.769031 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032218 2.500760 3.716843 1.403169 22 C 5.971913 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451291 2.424686 25 C 4.148506 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217454 5.715872 10.202886 6.705506 27 C 4.868910 7.214643 6.516517 10.420475 7.309294 28 C 6.129236 8.515843 7.875812 11.752679 8.693908 29 C 6.577105 8.976993 8.524247 12.810470 9.495459 30 C 5.864678 8.201587 7.933836 12.642360 9.045035 31 C 4.513858 6.829841 6.574511 11.406909 7.713147 32 H 6.755942 7.922138 7.025859 8.792123 7.098735 33 H 5.677227 7.564791 7.155648 11.189753 8.006919 34 H 2.414119 4.133191 3.109911 7.021434 3.707582 35 H 2.121024 4.272282 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824488 2.746924 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409026 39 H 6.175170 5.882377 4.631258 2.673436 3.409732 40 H 3.766759 4.026796 2.681294 4.593474 2.152925 41 H 4.889415 7.110836 6.237089 9.648541 6.840813 42 H 7.644920 10.048518 9.604235 13.825680 10.568111 43 H 6.509881 8.765170 8.638859 13.542565 9.826035 44 H 3.360262 5.081022 4.953752 9.799815 6.063663 45 H 2.558336 3.871793 3.485466 8.044569 4.414992 46 H 2.756293 4.798092 4.169254 8.518656 5.050779 47 H 2.703064 4.532844 4.421250 9.433381 5.597160 48 H 3.435157 5.726939 5.397136 10.189865 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968309 9.000091 8.949855 7.850096 6.650127 27 C 8.627743 9.521514 9.269801 8.058643 6.990216 28 C 10.014042 10.905857 10.628785 9.396882 8.355508 29 C 10.780563 11.773505 11.623183 10.445107 9.320362 30 C 10.267460 11.363722 11.377371 10.291982 9.074173 31 C 8.911802 10.034678 10.111074 9.077000 7.824288 32 H 7.857780 8.289030 8.012364 7.262588 6.775669 33 H 9.011304 9.968468 10.027313 9.136191 8.088048 34 H 5.030845 5.921349 5.768619 4.661701 3.471573 35 H 6.797866 8.064042 8.383722 7.524547 6.151347 36 H 2.940021 4.261493 5.278809 5.290272 4.290409 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175343 8.952793 8.569351 7.307115 6.342396 42 H 11.859154 12.839650 12.659853 11.461984 10.360774 43 H 11.003040 12.152177 12.248667 11.208369 9.957004 44 H 7.009257 8.164454 8.485024 7.726640 6.497993 45 H 5.333800 6.431460 6.739751 6.042072 4.861281 46 H 6.415249 7.394213 7.256322 6.089861 4.862514 47 H 6.811414 7.960732 8.092709 7.110422 5.798605 48 H 7.818390 8.910808 8.889413 7.764959 6.488749 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510015 5.415663 6.192557 6.978525 7.052486 33 H 3.027613 3.504117 3.871778 3.856800 3.417806 34 H 3.192660 3.612265 4.998905 5.878781 5.632189 35 H 2.761655 4.047873 5.008922 5.062022 4.101708 36 H 7.271857 8.290299 9.587219 10.018906 9.199185 37 H 8.272490 9.073942 10.447278 11.099681 10.461626 38 H 9.975702 10.540541 11.925854 12.764757 12.310672 39 H 8.076092 8.098274 9.380654 10.521401 10.511086 40 H 5.840852 6.068450 7.411631 8.423095 8.265755 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906605 4.958913 4.029724 45 H 3.453155 4.465318 5.684102 6.108457 5.413442 46 H 3.330106 3.685637 4.786437 5.491671 5.258172 47 H 4.009356 4.749064 5.679867 6.002823 5.434005 48 H 2.665144 3.207545 3.967097 4.283927 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367492 0.000000 33 H 2.967396 4.162700 0.000000 34 H 4.428420 4.980544 4.932096 0.000000 35 H 2.821927 7.100081 4.716066 3.479358 0.000000 36 H 7.828973 8.726841 8.489348 5.173014 5.219205 37 H 9.082134 8.318471 9.186187 5.559768 6.815242 38 H 10.966865 9.037758 10.804987 6.943628 8.936746 39 H 9.374904 7.315673 9.416727 4.961807 8.060795 40 H 7.074136 6.428974 7.512117 2.703601 5.604226 41 H 3.371227 5.059674 4.087970 3.175953 4.531264 42 H 3.392060 7.736225 4.618912 6.934165 6.071245 43 H 2.137743 7.857229 3.942994 6.552919 4.572526 44 H 2.796428 5.163137 2.685924 3.641470 2.566117 45 H 4.096032 4.612441 3.793746 2.552434 3.055017 46 H 4.260371 7.308496 6.156635 2.616854 3.063773 47 H 4.433687 8.528816 6.746336 3.864067 2.517577 48 H 3.080086 7.765522 5.621144 3.718295 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757200 4.302147 4.962719 2.477870 0.000000 41 H 8.186045 8.732867 9.992840 7.244907 5.378734 42 H 11.087038 12.184208 13.835374 11.496074 9.443896 43 H 9.714278 11.113970 13.068399 11.479277 9.188709 44 H 5.967029 7.011910 8.965494 8.253136 6.074424 45 H 4.770637 5.427606 7.243586 6.627013 4.574469 46 H 5.814315 6.861341 8.425342 6.309372 3.968368 47 H 5.432842 7.012126 8.900830 7.515775 5.117363 48 H 6.732159 8.111853 9.907824 8.018686 5.635096 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955481 4.508720 0.000000 45 H 4.539950 7.164072 6.067128 1.773242 0.000000 46 H 3.523951 6.455655 6.093239 4.759037 4.400001 47 H 4.917070 6.926144 6.014927 4.912510 4.844437 48 H 3.562909 5.188881 4.586888 4.420659 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969659280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425624759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000015 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 453. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2037 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2199 1151. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000242 -0.000003034 -0.000001869 2 9 -0.000000372 -0.000001605 -0.000000821 3 9 0.000002163 0.000002678 0.000001292 4 8 0.000000683 0.000000615 0.000000508 5 7 -0.000002106 0.000000419 0.000000769 6 7 -0.000002306 0.000001680 0.000001469 7 7 -0.000002577 0.000001977 0.000001916 8 7 0.000000447 -0.000000919 -0.000000773 9 7 0.000000081 0.000001899 0.000001162 10 6 -0.000002672 0.000002360 0.000001915 11 6 -0.000002437 0.000001372 0.000001430 12 6 -0.000001413 -0.000000387 -0.000000073 13 6 0.000000064 -0.000000153 -0.000000136 14 6 0.000000755 -0.000001277 -0.000001005 15 6 0.000002309 -0.000001083 -0.000001170 16 6 0.000000477 -0.000001570 -0.000001052 17 6 -0.000000432 -0.000002588 -0.000001596 18 6 0.000000026 -0.000001355 -0.000000875 19 6 0.000000105 0.000001296 0.000000877 20 6 0.000000010 -0.000000741 -0.000000479 21 6 -0.000000725 -0.000001106 -0.000000559 22 6 -0.000000732 -0.000000464 -0.000000154 23 6 0.000000090 0.000000621 0.000000372 24 6 0.000000802 0.000001063 0.000000522 25 6 0.000000744 0.000000372 0.000000074 26 6 0.000000379 0.000000235 -0.000000009 27 6 0.000001225 0.000001298 0.000000588 28 6 0.000001472 0.000001653 0.000000789 29 6 0.000001139 0.000000943 0.000000346 30 6 0.000000474 -0.000000166 -0.000000170 31 6 0.000000095 -0.000000508 -0.000000283 32 1 -0.000003028 0.000003029 0.000002515 33 1 -0.000002320 0.000000759 0.000000860 34 1 0.000000595 0.000000439 0.000000188 35 1 0.000000344 -0.000001936 -0.000001354 36 1 -0.000000724 -0.000003199 -0.000001912 37 1 -0.000001317 -0.000001968 -0.000000990 38 1 -0.000001268 -0.000000776 -0.000000238 39 1 0.000001365 0.000001899 0.000000939 40 1 0.000001331 0.000000706 0.000000168 41 1 0.000001455 0.000001892 0.000000899 42 1 0.000001388 0.000001227 0.000000504 43 1 0.000000176 -0.000000750 -0.000000510 44 1 -0.000001881 -0.000000973 -0.000000338 45 1 -0.000001707 -0.000000662 -0.000000098 46 1 0.000002719 -0.000000408 -0.000000786 47 1 0.000002737 -0.000001891 -0.000001747 48 1 0.000002609 -0.000000918 -0.000001106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003199 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000058 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 36 DE= 1.55D-11 DEPred=-1.31D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00228 0.00286 0.00341 0.00456 0.00717 Eigenvalues --- 0.00865 0.00952 0.01404 0.01566 0.01655 Eigenvalues --- 0.01808 0.01892 0.02043 0.02064 0.02124 Eigenvalues --- 0.02135 0.02153 0.02170 0.02179 0.02191 Eigenvalues --- 0.02197 0.02204 0.02216 0.02220 0.02228 Eigenvalues --- 0.02235 0.02241 0.02246 0.02289 0.02430 Eigenvalues --- 0.02474 0.02531 0.02584 0.03241 0.04692 Eigenvalues --- 0.04749 0.04885 0.05205 0.05479 0.05556 Eigenvalues --- 0.05637 0.06014 0.06345 0.06726 0.07200 Eigenvalues --- 0.07318 0.08458 0.08481 0.09352 0.12608 Eigenvalues --- 0.15145 0.15664 0.15713 0.15906 0.15984 Eigenvalues --- 0.15997 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16016 0.16097 0.16159 0.16891 0.18420 Eigenvalues --- 0.19268 0.20486 0.21102 0.22015 0.22107 Eigenvalues --- 0.22641 0.22944 0.23408 0.23636 0.23953 Eigenvalues --- 0.24261 0.24745 0.24946 0.24975 0.25003 Eigenvalues --- 0.25216 0.25590 0.25792 0.25966 0.26818 Eigenvalues --- 0.27402 0.28761 0.29657 0.30144 0.30537 Eigenvalues --- 0.31658 0.33393 0.34395 0.34470 0.34548 Eigenvalues --- 0.34612 0.34734 0.34918 0.34959 0.35297 Eigenvalues --- 0.35361 0.35387 0.35421 0.35441 0.35446 Eigenvalues --- 0.35672 0.35924 0.35941 0.36514 0.37051 Eigenvalues --- 0.40923 0.41231 0.41800 0.42213 0.42322 Eigenvalues --- 0.42828 0.43729 0.45375 0.46164 0.46458 Eigenvalues --- 0.46772 0.46900 0.47140 0.47298 0.47689 Eigenvalues --- 0.47816 0.48398 0.49578 0.50146 0.52326 Eigenvalues --- 0.52474 0.54121 0.54440 0.55971 0.59362 Eigenvalues --- 0.64015 0.67541 1.25878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.03039545D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27866465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 -0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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=-1.122152D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983384 6.705345 2 9 0 -2.015820 10.796395 2.824375 3 9 0 2.461900 9.478488 0.052733 4 8 0 1.049062 8.394236 4.505519 5 7 0 1.083589 11.158335 5.096604 6 7 0 2.107066 10.873407 5.928148 7 7 0 2.704452 12.485575 4.457016 8 7 0 -0.529292 7.361554 6.476196 9 7 0 3.815250 4.266443 11.913518 10 6 0 3.051372 11.696177 5.506351 11 6 0 1.457810 12.111876 4.225242 12 6 0 -0.144641 10.403717 5.144054 13 6 0 -0.084436 9.167520 4.203922 14 6 0 -1.387742 8.321471 4.371862 15 6 0 -1.376299 7.099209 3.446649 16 6 0 -1.519538 7.873714 5.799363 17 6 0 -2.201487 7.296345 8.061287 18 6 0 -0.888086 7.035865 7.764221 19 6 0 3.016505 4.738428 11.211703 20 6 0 0.111994 6.451377 8.664037 21 6 0 -0.089779 6.418171 10.052226 22 6 0 0.857425 5.854161 10.892026 23 6 0 2.034943 5.317662 10.349718 24 6 0 2.252421 5.352697 8.965000 25 6 0 1.295662 5.916003 8.134338 26 6 0 0.061835 9.644873 2.768030 27 6 0 1.202547 9.324512 2.032174 28 6 0 1.349004 9.801972 0.737663 29 6 0 0.392140 10.601093 0.127929 30 6 0 -0.751302 10.927088 0.851522 31 6 0 -0.895477 10.448480 2.144773 32 1 0 4.023665 11.731586 5.978956 33 1 0 0.798780 12.498478 3.461007 34 1 0 0.851650 7.943415 5.351500 35 1 0 -2.242824 8.955949 4.124739 36 1 0 -2.739601 7.103853 8.978918 37 1 0 -0.985790 6.852586 10.484246 38 1 0 0.697612 5.833789 11.965111 39 1 0 3.164683 4.936682 8.549749 40 1 0 1.455257 5.938357 7.061681 41 1 0 1.971916 8.707465 2.479578 42 1 0 0.541085 10.957473 -0.885621 43 1 0 -1.532124 11.548540 0.425908 44 1 0 -0.974357 11.057417 4.872946 45 1 0 -0.277749 10.078350 6.176998 46 1 0 -0.497672 6.482886 3.650285 47 1 0 -2.273079 6.493712 3.600655 48 1 0 -1.346262 7.412249 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892338 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622500 4.241475 4.795729 0.000000 5 N 5.413717 3.860098 5.492018 2.826803 0.000000 6 N 5.915547 5.161156 6.049150 3.047874 1.349132 7 N 7.603654 5.272553 5.338457 4.413811 2.190396 8 N 2.553814 5.229120 7.395237 2.727857 4.349737 9 N 9.344982 12.619595 13.025943 8.920142 10.071270 10 C 7.196427 5.803365 5.916720 3.989201 2.080706 11 C 6.559605 3.969764 5.035153 3.750530 1.344824 12 C 4.052622 3.006063 5.794105 2.422946 1.442306 13 C 4.016752 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900280 2.441551 3.831518 15 C 3.744739 3.803340 5.649019 2.946299 5.024928 16 C 1.735412 4.199871 7.172929 2.922787 4.249574 17 C 1.715008 6.301592 9.520812 4.941145 5.873332 18 C 2.541795 6.309949 8.755334 4.027016 5.291356 19 C 8.184294 11.505239 12.136654 7.887247 9.074459 20 C 3.980050 7.583431 9.425498 4.684663 5.985485 21 C 4.700577 8.667197 10.764128 5.997312 6.957308 22 C 6.075184 9.887781 11.541246 6.875768 7.859538 23 C 6.759743 10.151650 11.114075 6.677720 7.912885 24 C 6.290351 9.249811 9.823163 5.530461 7.073619 25 C 4.973048 7.935984 8.908634 4.401225 6.062578 26 C 5.254621 2.376095 3.627787 2.357451 2.959189 27 C 6.423533 3.626557 2.351142 2.646961 3.573204 28 C 7.602385 4.082314 1.346221 4.033413 4.572803 29 C 7.848040 3.620392 2.355802 4.946216 5.047410 30 C 6.926010 2.346963 3.614025 4.796701 4.630445 31 C 5.593400 1.355755 4.073021 3.684327 3.624072 32 H 7.990435 6.877597 6.529601 4.707142 3.122692 33 H 6.731218 3.350278 4.847953 4.242458 2.133606 34 H 4.078725 4.769511 5.746850 0.978721 3.233338 35 H 2.858692 2.264888 6.244094 3.361105 4.106099 36 H 2.451174 7.213676 10.600532 6.002529 6.791758 37 H 4.426988 8.676878 11.295946 6.500960 7.200590 38 H 6.776863 10.749104 12.581784 7.894614 8.699205 39 H 7.115728 9.692975 9.660289 5.725935 7.413780 40 H 4.911154 7.321453 7.916516 3.567956 5.589977 41 H 6.561847 4.514926 2.593094 2.248157 3.693875 42 H 8.886860 4.508634 2.599507 5.991044 6.010131 43 H 7.367733 2.559751 4.514045 5.766747 5.367458 44 H 4.110095 2.312882 6.126609 3.364782 2.072522 45 H 3.472012 3.844030 6.735884 2.718548 2.046182 46 H 4.221924 4.646855 5.538509 2.603281 5.143156 47 H 3.518564 4.379712 6.626965 3.932861 5.938333 48 H 4.645931 3.475781 4.927470 3.337081 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425365 6.386688 0.000000 9 N 9.077143 11.152911 7.617035 0.000000 10 C 1.321581 1.358163 5.705323 9.840541 0.000000 11 C 2.203458 1.321926 5.619691 11.234675 2.086501 12 C 2.430143 3.594925 3.343250 9.958540 3.466440 13 C 3.268897 4.341825 2.936433 9.933075 4.233641 14 C 4.598705 5.838927 2.467103 10.019528 5.690469 15 C 5.704055 6.832739 3.156644 10.327856 6.706621 16 C 4.708184 6.396347 1.304223 8.880048 5.965760 17 C 5.992435 7.999194 2.304994 7.760226 7.312916 18 C 5.202771 7.317327 1.376160 6.856218 6.506598 19 C 8.147453 10.283066 6.471359 1.163318 8.997917 20 C 5.569537 7.799449 2.454855 5.389543 6.791085 21 C 6.456258 8.713638 3.724396 4.831521 7.641279 22 C 7.168997 9.423190 4.867728 3.508992 8.243060 23 C 7.100830 9.303288 5.075132 2.592301 8.073214 24 C 6.302526 8.450100 4.238818 3.509436 7.269134 25 C 5.486484 7.659417 2.858235 4.832347 6.587810 26 C 3.959622 4.231511 4.394710 11.254136 4.543520 27 C 4.289038 4.257687 5.157694 11.404001 4.594873 28 C 5.353855 4.782526 6.512633 12.713150 5.406150 29 C 6.054558 5.257286 7.186386 13.811067 6.099029 30 C 5.826258 5.231702 6.663279 13.696180 6.059642 31 C 4.848686 4.738747 5.331457 12.483466 5.332408 32 H 2.100572 2.150610 6.330391 9.538911 1.081648 33 H 3.230983 2.150300 6.102715 12.178277 3.146632 34 H 3.239359 4.986401 1.873634 8.084747 4.352697 35 H 5.084336 6.086395 3.317776 10.925054 6.119331 36 H 6.856159 8.890908 3.348953 7.721971 8.165998 37 H 6.818415 9.037475 4.065944 5.637458 8.033584 38 H 7.989320 10.229621 5.828168 3.489828 9.034564 39 H 6.575412 8.599306 4.881094 3.491046 7.413897 40 H 5.105338 7.156175 2.511318 5.648467 6.174069 41 H 4.074581 4.326776 4.903109 10.588663 4.388506 42 H 6.991911 5.963139 8.262730 14.809052 6.906847 43 H 6.631301 5.922537 7.425800 14.614668 6.844058 44 H 3.262281 3.968157 4.053134 10.891617 4.125010 45 H 2.526140 4.200785 2.744772 9.134471 3.761672 46 H 5.590170 6.851036 2.959532 9.580968 6.574123 47 H 6.616996 7.836556 3.473137 10.541925 7.684211 48 H 6.029481 6.810231 4.157809 11.271600 6.880564 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810784 3.913814 2.553485 1.532995 0.000000 16 C 5.413361 2.953081 2.505770 1.501871 2.481056 17 C 7.162055 4.732507 4.781470 3.914705 4.691980 18 C 6.617665 4.331330 4.226764 3.662041 4.345549 19 C 10.276570 8.882832 8.851083 8.889263 9.228546 20 C 7.318153 5.298786 5.225766 4.916220 5.464049 21 C 8.292590 6.322795 6.462321 6.129746 6.764065 22 C 9.163267 7.398769 7.523043 7.323997 7.872312 23 C 9.165350 7.597203 7.555394 7.514812 7.903344 24 C 8.293564 6.771879 6.533118 6.569727 6.831552 25 C 7.327767 5.581743 5.284430 5.209909 5.523928 26 C 3.187210 2.502791 1.520213 2.534747 3.001527 27 C 3.555855 3.558566 2.529321 3.631780 3.688247 28 C 4.184579 4.691412 3.804239 4.784251 4.697958 29 C 4.495118 5.048623 4.346950 5.135720 5.138528 30 C 4.203080 4.366667 3.844396 4.425731 4.666688 31 C 3.554321 3.092158 2.557096 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595071 7.551894 33 H 1.080665 2.847931 3.525234 4.801867 5.820935 34 H 4.360269 2.662464 1.921360 2.473356 3.050393 35 H 4.864634 2.745434 2.170177 1.093068 2.158276 36 H 8.080593 5.685869 5.840309 4.953290 5.697772 37 H 8.532669 6.468054 6.753800 6.299240 7.052736 38 H 9.994891 8.253512 8.483007 8.258008 8.858137 39 H 8.549747 7.241468 6.880623 7.045290 7.165101 40 H 6.793948 5.116289 4.578748 4.582248 4.736427 41 H 3.860267 3.802173 2.722793 3.875181 3.838263 42 H 5.319206 6.093754 5.431267 6.189508 6.109921 43 H 4.867441 5.049418 4.694512 5.099546 5.380121 44 H 2.728890 1.090528 2.193459 2.812006 4.226499 45 H 3.310097 1.091126 2.181744 2.752676 4.187708 46 H 5.986653 4.210569 2.772100 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971915 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532129 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202886 6.705507 27 C 4.868909 7.214645 6.516519 10.420477 7.309296 28 C 6.129234 8.515844 7.875813 11.752682 8.693910 29 C 6.577102 8.976994 8.524247 12.810471 9.495459 30 C 5.864675 8.201588 7.933836 12.642359 9.045035 31 C 4.513857 6.829843 6.574511 11.406906 7.713146 32 H 6.755925 7.922119 7.025828 8.792057 7.098692 33 H 5.677231 7.564811 7.155649 11.189726 8.006911 34 H 2.414119 4.133193 3.109912 7.021433 3.707583 35 H 2.121024 4.272283 4.332191 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611605 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110838 6.237092 9.648545 6.840816 42 H 7.644917 10.048518 9.604235 13.825682 10.568112 43 H 6.509879 8.765170 8.638858 13.542563 9.826034 44 H 3.360273 5.081045 4.953766 9.799818 6.063673 45 H 2.558333 3.871803 3.485470 8.044571 4.414996 46 H 2.756293 4.798086 4.169254 8.518663 5.050781 47 H 2.703063 4.532834 4.421247 9.433386 5.597160 48 H 3.435157 5.726934 5.397136 10.189870 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968318 9.000098 8.949855 7.850087 6.650117 27 C 8.627754 9.521524 9.269804 8.058636 6.990208 28 C 10.014054 10.905867 10.628788 9.396875 8.355501 29 C 10.780572 11.773514 11.623184 10.445100 9.320354 30 C 10.267468 11.363728 11.377371 10.291973 9.074164 31 C 8.911809 10.034683 10.111072 9.076990 7.824278 32 H 7.857755 8.288996 8.012303 7.262505 6.775594 33 H 9.011317 9.968472 10.027291 9.136148 8.088009 34 H 5.030853 5.921356 5.768618 4.661691 3.471561 35 H 6.797869 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290414 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175356 8.952805 8.569355 7.307109 6.342388 42 H 11.859163 12.839659 12.659855 11.461977 10.360766 43 H 11.003046 12.152182 12.248666 11.208360 9.956994 44 H 7.009281 8.164473 8.485028 7.726631 6.497984 45 H 5.333819 6.431476 6.739754 6.042061 4.861268 46 H 6.415248 7.394214 7.256328 6.089871 4.862524 47 H 6.811408 7.960727 8.092713 7.110433 5.798616 48 H 7.818390 8.910809 8.889417 7.764966 6.488755 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510037 5.415699 6.192606 6.978575 7.052525 33 H 3.027601 3.504091 3.871756 3.856791 3.417811 34 H 3.192660 3.612268 4.998908 5.878783 5.632190 35 H 2.761653 4.047869 5.008918 5.062017 4.101704 36 H 7.271860 8.290302 9.587221 10.018907 9.199186 37 H 8.272506 9.073960 10.447296 11.099697 10.461641 38 H 9.975714 10.540557 11.925870 12.764771 12.310683 39 H 8.076076 8.098259 9.380640 10.521387 10.511071 40 H 5.840833 6.068430 7.411613 8.423078 8.265738 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906599 4.958905 4.029714 45 H 3.453155 4.465323 5.684107 6.108457 5.413438 46 H 3.330103 3.685630 4.786429 5.491665 5.258169 47 H 4.009353 4.749057 5.679858 6.002816 5.434001 48 H 2.665141 3.207538 3.967088 4.283920 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367517 0.000000 33 H 2.967402 4.162700 0.000000 34 H 4.428419 4.980524 4.932074 0.000000 35 H 2.821924 7.100081 4.716079 3.479358 0.000000 36 H 7.828976 8.726823 8.489373 5.173017 5.219205 37 H 9.082148 8.318468 9.186221 5.559782 6.815248 38 H 10.966875 9.037737 10.805003 6.943638 8.936749 39 H 9.374889 7.315568 9.416663 4.961791 8.060791 40 H 7.074118 6.428882 7.512058 2.703576 5.604221 41 H 3.371227 5.059706 4.087938 3.175957 4.531261 42 H 3.392060 7.736280 4.618905 6.934167 6.071240 43 H 2.137743 7.857266 3.943009 6.552919 4.572523 44 H 2.796419 5.163137 2.685935 3.641472 2.566123 45 H 4.096025 4.612436 3.793750 2.552436 3.055007 46 H 4.260370 7.308491 6.156620 2.616858 3.063772 47 H 4.433686 8.528812 6.746335 3.864069 2.517577 48 H 3.080085 7.765530 5.621138 3.718299 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304077 4.963808 4.307661 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186048 8.732886 9.992858 7.244893 5.378714 42 H 11.087038 12.184224 13.835388 11.496060 9.443879 43 H 9.714279 11.113983 13.068408 11.479262 9.188693 44 H 5.967056 7.011948 8.965521 8.253116 6.074402 45 H 4.770650 5.427638 7.243609 6.626992 4.574441 46 H 5.814307 6.861338 8.425341 6.309385 3.968384 47 H 5.432829 7.012113 8.900822 7.515793 5.117384 48 H 6.732152 8.111851 9.907824 8.018695 5.635105 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955473 4.508709 0.000000 45 H 4.539959 7.164073 6.067120 1.773242 0.000000 46 H 3.523943 6.455648 6.093237 4.759040 4.400000 47 H 4.917062 6.926136 6.014924 4.912516 4.844432 48 H 3.562901 5.188873 4.586886 4.420660 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970060382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426026122 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000014 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3469. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2306 2098. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 124. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2499 512. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000217 -0.000003039 -0.000001890 2 9 -0.000000529 -0.000001535 -0.000001019 3 9 0.000002202 0.000002695 0.000001268 4 8 0.000000602 0.000000886 0.000000142 5 7 -0.000002138 0.000001305 0.000000937 6 7 -0.000001955 0.000001059 0.000001204 7 7 -0.000003108 0.000002473 0.000002026 8 7 0.000000296 -0.000000823 -0.000000618 9 7 0.000000061 0.000001902 0.000001162 10 6 -0.000002764 0.000002150 0.000002150 11 6 -0.000002253 0.000000706 0.000000892 12 6 -0.000001494 -0.000000486 0.000000114 13 6 0.000000239 -0.000000016 -0.000000183 14 6 0.000000749 -0.000001323 -0.000000893 15 6 0.000002318 -0.000001043 -0.000001070 16 6 0.000000386 -0.000001769 -0.000001201 17 6 -0.000000389 -0.000002505 -0.000001648 18 6 0.000000045 -0.000001527 -0.000000872 19 6 0.000000170 0.000001271 0.000000880 20 6 0.000000025 -0.000000694 -0.000000412 21 6 -0.000000727 -0.000001115 -0.000000702 22 6 -0.000000553 -0.000000494 -0.000000190 23 6 -0.000000090 0.000000697 0.000000433 24 6 0.000000746 0.000001040 0.000000498 25 6 0.000000758 0.000000378 0.000000123 26 6 0.000000598 0.000000204 0.000000129 27 6 0.000001238 0.000001299 0.000000567 28 6 0.000001310 0.000001653 0.000000907 29 6 0.000001190 0.000000929 0.000000341 30 6 0.000000531 -0.000000170 -0.000000228 31 6 0.000000115 -0.000000453 -0.000000332 32 1 -0.000002959 0.000003078 0.000002551 33 1 -0.000002241 0.000000706 0.000000974 34 1 0.000000543 0.000000394 0.000000294 35 1 0.000000352 -0.000001965 -0.000001313 36 1 -0.000000663 -0.000003179 -0.000001886 37 1 -0.000001317 -0.000001934 -0.000000987 38 1 -0.000001247 -0.000000763 -0.000000253 39 1 0.000001354 0.000001870 0.000000960 40 1 0.000001305 0.000000668 0.000000184 41 1 0.000001466 0.000001870 0.000000933 42 1 0.000001372 0.000001223 0.000000544 43 1 0.000000160 -0.000000748 -0.000000518 44 1 -0.000001802 -0.000001026 -0.000000305 45 1 -0.000001700 -0.000000574 -0.000000018 46 1 0.000002703 -0.000000411 -0.000000801 47 1 0.000002711 -0.000001941 -0.000001772 48 1 0.000002603 -0.000000920 -0.000001102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003179 RMS 0.000001355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000066 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 37 DE= -5.64D-11 DEPred=-1.12D-11 R= 5.03D+00 Trust test= 5.03D+00 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00249 0.00291 0.00347 0.00464 0.00661 Eigenvalues --- 0.00872 0.00960 0.01460 0.01557 0.01653 Eigenvalues --- 0.01808 0.01895 0.02043 0.02064 0.02124 Eigenvalues --- 0.02134 0.02150 0.02169 0.02178 0.02191 Eigenvalues --- 0.02197 0.02205 0.02216 0.02221 0.02230 Eigenvalues --- 0.02235 0.02240 0.02248 0.02289 0.02422 Eigenvalues --- 0.02484 0.02519 0.02661 0.03246 0.04697 Eigenvalues --- 0.04751 0.04890 0.05207 0.05474 0.05549 Eigenvalues --- 0.05637 0.06014 0.06374 0.06709 0.07182 Eigenvalues --- 0.07284 0.08446 0.08487 0.09355 0.12568 Eigenvalues --- 0.14945 0.15668 0.15710 0.15904 0.15983 Eigenvalues --- 0.15998 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16016 0.16099 0.16150 0.16833 0.18398 Eigenvalues --- 0.19186 0.20488 0.21102 0.22007 0.22079 Eigenvalues --- 0.22612 0.22947 0.23403 0.23649 0.23950 Eigenvalues --- 0.24280 0.24736 0.24937 0.24974 0.25004 Eigenvalues --- 0.25175 0.25575 0.25788 0.25976 0.26912 Eigenvalues --- 0.27679 0.28763 0.29672 0.30161 0.30528 Eigenvalues --- 0.31622 0.33402 0.34388 0.34469 0.34532 Eigenvalues --- 0.34614 0.34746 0.34901 0.34966 0.35297 Eigenvalues --- 0.35360 0.35387 0.35419 0.35438 0.35446 Eigenvalues --- 0.35673 0.35922 0.35939 0.36521 0.37031 Eigenvalues --- 0.40881 0.41230 0.41804 0.42173 0.42307 Eigenvalues --- 0.42866 0.43708 0.45376 0.46140 0.46443 Eigenvalues --- 0.46724 0.46910 0.47126 0.47274 0.47669 Eigenvalues --- 0.47823 0.48368 0.49570 0.50045 0.52280 Eigenvalues --- 0.52534 0.54140 0.54459 0.55951 0.59404 Eigenvalues --- 0.63883 0.67469 1.25857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-7.18392107D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48923289D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 -0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 -0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 -0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 -0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 -0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 -0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 -0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 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0.00000 2.10026 A77 2.11957 -0.00000 0.00000 0.00000 0.00000 2.11957 A78 2.08230 0.00000 0.00000 0.00000 0.00000 2.08230 A79 2.11936 -0.00000 0.00000 0.00000 0.00000 2.11936 A80 2.08153 -0.00000 0.00000 -0.00000 -0.00000 2.08153 A81 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A82 2.05433 -0.00000 0.00000 -0.00000 -0.00000 2.05433 A83 2.14549 -0.00000 0.00000 -0.00000 -0.00000 2.14549 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D2 3.14069 0.00000 0.00000 0.00001 0.00001 3.14069 D3 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D4 -3.10973 -0.00000 0.00000 0.00000 0.00000 -3.10973 D5 1.28137 -0.00000 0.00000 0.00000 0.00000 1.28137 D6 -0.82922 0.00000 0.00000 0.00000 0.00000 -0.82922 D7 -2.93627 -0.00000 0.00000 0.00000 0.00000 -2.93627 D8 0.00856 0.00000 0.00000 0.00001 0.00001 0.00857 D9 3.06120 0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 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0.00000 0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000022 0.000004 NO Predicted change in Energy=-1.417147D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995617 7.983395 6.705350 2 9 0 -2.015820 10.796385 2.824370 3 9 0 2.461920 9.478502 0.052748 4 8 0 1.049064 8.394233 4.505522 5 7 0 1.083581 11.158342 5.096597 6 7 0 2.107075 10.873413 5.928120 7 7 0 2.704417 12.485611 4.457002 8 7 0 -0.529293 7.361545 6.476196 9 7 0 3.815241 4.266420 11.913516 10 6 0 3.051364 11.696202 5.506320 11 6 0 1.457778 12.111896 4.225239 12 6 0 -0.144641 10.403713 5.144057 13 6 0 -0.084434 9.167517 4.203925 14 6 0 -1.387739 8.321465 4.371863 15 6 0 -1.376294 7.099203 3.446651 16 6 0 -1.519537 7.873710 5.799364 17 6 0 -2.201482 7.296357 8.061293 18 6 0 -0.888085 7.035864 7.764224 19 6 0 3.016497 4.738409 11.211702 20 6 0 0.111993 6.451373 8.664038 21 6 0 -0.089767 6.418191 10.052229 22 6 0 0.857434 5.854176 10.892030 23 6 0 2.034938 5.317648 10.349718 24 6 0 2.252403 5.352659 8.964997 25 6 0 1.295647 5.915971 8.134336 26 6 0 0.061840 9.644872 2.768034 27 6 0 1.202558 9.324517 2.032183 28 6 0 1.349018 9.801979 0.737674 29 6 0 0.392154 10.601097 0.127936 30 6 0 -0.751293 10.927086 0.851523 31 6 0 -0.895472 10.448475 2.144773 32 1 0 4.023663 11.731617 5.978911 33 1 0 0.798731 12.498500 3.461020 34 1 0 0.851651 7.943410 5.351501 35 1 0 -2.242821 8.955943 4.124738 36 1 0 -2.739594 7.103873 8.978927 37 1 0 -0.985766 6.852629 10.484251 38 1 0 0.697631 5.833823 11.965116 39 1 0 3.164654 4.936621 8.549744 40 1 0 1.455231 5.938306 7.061678 41 1 0 1.971927 8.707472 2.479590 42 1 0 0.541103 10.957480 -0.885613 43 1 0 -1.532115 11.548534 0.425907 44 1 0 -0.974365 11.057405 4.872956 45 1 0 -0.277739 10.078344 6.177003 46 1 0 -0.497667 6.482881 3.650288 47 1 0 -2.273073 6.493705 3.600654 48 1 0 -1.346254 7.412243 2.399758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892333 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622497 4.241477 4.795726 0.000000 5 N 5.413708 3.860093 5.492002 2.826811 0.000000 6 N 5.915553 5.161150 6.049106 3.047869 1.349132 7 N 7.603645 5.272534 5.338442 4.413833 2.190396 8 N 2.553814 5.229123 7.395238 2.727859 4.349750 9 N 9.344982 12.619600 13.025939 8.920143 10.071294 10 C 7.196428 5.803351 5.916678 3.989210 2.080706 11 C 6.559588 3.969746 5.035150 3.750549 1.344824 12 C 4.052608 3.006070 5.794101 2.422946 1.442306 13 C 4.016747 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985707 5.900284 2.441551 3.831518 15 C 3.744746 3.803338 5.649028 2.946298 5.024929 16 C 1.735412 4.199871 7.172932 2.922787 4.249578 17 C 1.715008 6.301589 9.520812 4.941142 5.873329 18 C 2.541795 6.309949 8.755333 4.027015 5.291363 19 C 8.184294 11.505244 12.136650 7.887249 9.074482 20 C 3.980050 7.583433 9.425496 4.684663 5.985497 21 C 4.700578 8.667192 10.764118 5.997303 6.957304 22 C 6.075184 9.887778 11.541236 6.875761 7.859539 23 C 6.759742 10.151654 11.114072 6.677721 7.912906 24 C 6.290349 9.249821 9.823169 5.530472 7.073657 25 C 4.973047 7.935994 8.908641 4.401237 6.062615 26 C 5.254618 2.376096 3.627787 2.357450 2.959180 27 C 6.423532 3.626557 2.351142 2.646959 3.573192 28 C 7.602386 4.082313 1.346221 4.033410 4.572787 29 C 7.848040 3.620391 2.355802 4.946214 5.047394 30 C 6.926009 2.346963 3.614024 4.796700 4.630430 31 C 5.593397 1.355755 4.073021 3.684327 3.624062 32 H 7.990443 6.877583 6.529546 4.707148 3.122692 33 H 6.731191 3.350256 4.847979 4.242482 2.133606 34 H 4.078723 4.769513 5.746848 0.978721 3.233351 35 H 2.858691 2.264887 6.244098 3.361105 4.106096 36 H 2.451175 7.213672 10.600532 6.002526 6.791751 37 H 4.426989 8.676866 11.295928 6.500945 7.200569 38 H 6.776864 10.749097 12.581769 7.894603 8.699197 39 H 7.115726 9.692990 9.660303 5.725953 7.413832 40 H 4.911152 7.321469 7.916533 3.567980 5.590031 41 H 6.561847 4.514926 2.593094 2.248154 3.693866 42 H 8.886861 4.508634 2.599507 5.991043 6.010113 43 H 7.367731 2.559751 4.514045 5.766746 5.367444 44 H 4.110069 2.312891 6.126613 3.364782 2.072521 45 H 3.472006 3.844042 6.735877 2.718545 2.046183 46 H 4.221931 4.646854 5.538519 2.603280 5.143159 47 H 3.518577 4.379709 6.626975 3.932860 5.938334 48 H 4.645938 3.475778 4.927481 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425386 6.386711 0.000000 9 N 9.077178 11.152965 7.617035 0.000000 10 C 1.321581 1.358163 5.705349 9.840596 0.000000 11 C 2.203459 1.321926 5.619705 11.234711 2.086501 12 C 2.430144 3.594924 3.343252 9.958544 3.466440 13 C 3.268890 4.341830 2.936434 9.933076 4.233640 14 C 4.598706 5.838930 2.467103 10.019528 5.690472 15 C 5.704052 6.832744 3.156640 10.327851 6.706622 16 C 4.708196 6.396355 1.304223 8.880048 5.965773 17 C 5.992447 7.999195 2.304994 7.760226 7.312927 18 C 5.202792 7.317344 1.376159 6.856218 6.506622 19 C 8.147488 10.283117 6.471359 1.163318 8.997970 20 C 5.569564 7.799477 2.454855 5.389542 6.791120 21 C 6.456269 8.713646 3.724394 4.831521 7.641295 22 C 7.169012 9.423208 4.867726 3.508992 8.243085 23 C 7.100863 9.303333 5.075132 2.592301 8.073263 24 C 6.302576 8.450168 4.238819 3.509436 7.269203 25 C 5.486533 7.659478 2.858237 4.832346 6.587874 26 C 3.959601 4.231503 4.394711 11.254137 4.543502 27 C 4.289004 4.257681 5.157695 11.403999 4.594845 28 C 5.353816 4.782508 6.512635 12.713148 5.406112 29 C 6.054522 5.257258 7.186388 13.811066 6.098989 30 C 5.826232 5.231673 6.663281 13.696182 6.059609 31 C 4.848667 4.738726 5.331459 12.483468 5.332385 32 H 2.100572 2.150610 6.330421 9.538981 1.081648 33 H 3.230984 2.150299 6.102724 12.178307 3.146632 34 H 3.239367 4.986428 1.873636 8.084748 4.352718 35 H 5.084337 6.086389 3.317777 10.925054 6.119329 36 H 6.856170 8.890904 3.348953 7.721970 8.166007 37 H 6.818410 9.037460 4.065940 5.637459 8.033580 38 H 7.989326 10.229626 5.828166 3.489829 9.034577 39 H 6.575476 8.599395 4.881096 3.491045 7.413986 40 H 5.105402 7.156256 2.511321 5.648468 6.174150 41 H 4.074545 4.326780 4.903110 10.588660 4.388483 42 H 6.991873 5.963107 8.262731 14.809050 6.906803 43 H 6.631278 5.922504 7.425802 14.614670 6.844026 44 H 3.262284 3.968152 4.053128 10.891616 4.125009 45 H 2.526147 4.200785 2.744776 9.134469 3.761675 46 H 5.590167 6.851050 2.959528 9.580960 6.574129 47 H 6.616996 7.836560 3.473134 10.541919 7.684215 48 H 6.029471 6.810232 4.157806 11.271594 6.880558 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323889 1.554237 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810787 3.913814 2.553485 1.532995 0.000000 16 C 5.413362 2.953079 2.505770 1.501871 2.481056 17 C 7.162046 4.732495 4.781466 3.914705 4.691985 18 C 6.617672 4.331326 4.226762 3.662040 4.345549 19 C 10.276603 8.882836 8.851085 8.889263 9.228541 20 C 7.318169 5.298784 5.225766 4.916219 5.464047 21 C 8.292587 6.322780 6.462312 6.129743 6.764066 22 C 9.163272 7.398758 7.523036 7.323994 7.872312 23 C 9.165378 7.597205 7.555395 7.514811 7.903339 24 C 8.293613 6.771894 6.533127 6.569728 6.831545 25 C 7.327811 5.581758 5.284440 5.209911 5.523921 26 C 3.187207 2.502790 1.520213 2.534749 3.001529 27 C 3.555856 3.558563 2.529320 3.631783 3.688253 28 C 4.184573 4.691409 3.804238 4.784255 4.697965 29 C 4.495104 5.048622 4.346950 5.135723 5.138534 30 C 4.203061 4.366669 3.844397 4.425733 4.666691 31 C 3.554306 3.092161 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157678 6.595075 7.551896 33 H 1.080665 2.847929 3.525243 4.801865 5.820940 34 H 4.360290 2.662465 1.921360 2.473355 3.050390 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080580 5.685855 5.840303 4.953290 5.697779 37 H 8.532645 6.468026 6.753784 6.299235 7.052739 38 H 9.994885 8.253494 8.482996 8.258004 8.858138 39 H 8.549815 7.241493 6.880638 7.045292 7.165091 40 H 6.794012 5.116318 4.578768 4.582252 4.736416 41 H 3.860277 3.802168 2.722791 3.875185 3.838270 42 H 5.319189 6.093753 5.431267 6.189512 6.109928 43 H 4.867418 5.049421 4.694513 5.099548 5.380123 44 H 2.728884 1.090528 2.193458 2.811999 4.226494 45 H 3.310096 1.091126 2.181745 2.752682 4.187711 46 H 5.986663 4.210569 2.772101 2.166400 1.092386 47 H 6.772992 4.711738 3.507613 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760014 2.451291 2.424686 25 C 4.148506 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217454 5.715872 10.202887 6.705506 27 C 4.868911 7.214643 6.516518 10.420476 7.309294 28 C 6.129236 8.515843 7.875813 11.752680 8.693908 29 C 6.577104 8.976993 8.524247 12.810470 9.495459 30 C 5.864677 8.201586 7.933836 12.642360 9.045035 31 C 4.513857 6.829840 6.574511 11.406908 7.713147 32 H 6.755942 7.922139 7.025860 8.792124 7.098736 33 H 5.677227 7.564792 7.155648 11.189753 8.006919 34 H 2.414119 4.133191 3.109911 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824488 2.746924 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409026 39 H 6.175170 5.882377 4.631258 2.673436 3.409732 40 H 3.766759 4.026796 2.681294 4.593474 2.152925 41 H 4.889415 7.110836 6.237090 9.648542 6.840814 42 H 7.644919 10.048518 9.604235 13.825681 10.568111 43 H 6.509880 8.765169 8.638858 13.542565 9.826035 44 H 3.360262 5.081022 4.953752 9.799816 6.063663 45 H 2.558336 3.871794 3.485466 8.044569 4.414992 46 H 2.756293 4.798092 4.169254 8.518656 5.050779 47 H 2.703064 4.532844 4.421249 9.433381 5.597160 48 H 3.435157 5.726938 5.397136 10.189865 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968309 9.000091 8.949855 7.850096 6.650126 27 C 8.627744 9.521515 9.269802 8.058643 6.990216 28 C 10.014044 10.905858 10.628786 9.396882 8.355509 29 C 10.780564 11.773506 11.623184 10.445108 9.320362 30 C 10.267461 11.363722 11.377371 10.291981 9.074173 31 C 8.911802 10.034678 10.111074 9.076999 7.824287 32 H 7.857782 8.289032 8.012365 7.262588 6.775668 33 H 9.011306 9.968470 10.027313 9.136190 8.088047 34 H 5.030845 5.921350 5.768619 4.661700 3.471572 35 H 6.797866 8.064043 8.383722 7.524547 6.151347 36 H 2.940021 4.261493 5.278809 5.290272 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175345 8.952795 8.569352 7.307116 6.342397 42 H 11.859154 12.839651 12.659854 11.461984 10.360774 43 H 11.003040 12.152176 12.248667 11.208368 9.957003 44 H 7.009258 8.164455 8.485024 7.726640 6.497992 45 H 5.333801 6.431461 6.739752 6.042072 4.861281 46 H 6.415249 7.394213 7.256322 6.089861 4.862514 47 H 6.811414 7.960731 8.092709 7.110422 5.798605 48 H 7.818390 8.910808 8.889413 7.764959 6.488749 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510016 5.415665 6.192559 6.978527 7.052487 33 H 3.027611 3.504115 3.871776 3.856798 3.417804 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761654 4.047872 5.008921 5.062021 4.101707 36 H 7.271857 8.290300 9.587220 10.018905 9.199184 37 H 8.272491 9.073943 10.447280 11.099682 10.461627 38 H 9.975702 10.540543 11.925855 12.764758 12.310672 39 H 8.076091 8.098274 9.380654 10.521401 10.511085 40 H 5.840851 6.068449 7.411631 8.423095 8.265754 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906604 4.958912 4.029723 45 H 3.453155 4.465318 5.684102 6.108456 5.413442 46 H 3.330106 3.685637 4.786437 5.491671 5.258172 47 H 4.009355 4.749063 5.679866 6.002822 5.434004 48 H 2.665144 3.207545 3.967097 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367492 0.000000 33 H 2.967395 4.162700 0.000000 34 H 4.428420 4.980544 4.932096 0.000000 35 H 2.821925 7.100081 4.716066 3.479358 0.000000 36 H 7.828972 8.726842 8.489349 5.173015 5.219205 37 H 9.082134 8.318474 9.186189 5.559769 6.815243 38 H 10.966865 9.037761 10.804989 6.943629 8.936746 39 H 9.374903 7.315671 9.416725 4.961806 8.060795 40 H 7.074135 6.428972 7.512115 2.703600 5.604225 41 H 3.371227 5.059676 4.087968 3.175954 4.531264 42 H 3.392060 7.736226 4.618910 6.934166 6.071244 43 H 2.137743 7.857229 3.942993 6.552919 4.572525 44 H 2.796426 5.163137 2.685924 3.641471 2.566117 45 H 4.096031 4.612441 3.793746 2.552434 3.055017 46 H 4.260371 7.308497 6.156634 2.616854 3.063773 47 H 4.433687 8.528817 6.746335 3.864067 2.517577 48 H 3.080086 7.765523 5.621143 3.718295 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727036 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757200 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732869 9.992842 7.244908 5.378734 42 H 11.087038 12.184209 13.835375 11.496074 9.443896 43 H 9.714277 11.113970 13.068399 11.479276 9.188708 44 H 5.967030 7.011912 8.965496 8.253135 6.074423 45 H 4.770638 5.427608 7.243587 6.627011 4.574467 46 H 5.814315 6.861341 8.425341 6.309372 3.968368 47 H 5.432841 7.012125 8.900829 7.515776 5.117364 48 H 6.732158 8.111853 9.907823 8.018686 5.635096 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955480 4.508718 0.000000 45 H 4.539950 7.164072 6.067127 1.773242 0.000000 46 H 3.523951 6.455655 6.093239 4.759036 4.400001 47 H 4.917070 6.926143 6.014926 4.912510 4.844437 48 H 3.562909 5.188881 4.586888 4.420658 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969879408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425844841 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000013 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 628. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3569 1027. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2355 79. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000250 -0.000003020 -0.000001867 2 9 -0.000000410 -0.000001566 -0.000000875 3 9 0.000002161 0.000002681 0.000001293 4 8 0.000000661 0.000000661 0.000000423 5 7 -0.000001998 0.000000292 0.000000659 6 7 -0.000002388 0.000001817 0.000001557 7 7 -0.000002495 0.000001884 0.000001784 8 7 0.000000418 -0.000000902 -0.000000749 9 7 0.000000085 0.000001900 0.000001166 10 6 -0.000002678 0.000002321 0.000001940 11 6 -0.000002576 0.000001533 0.000001613 12 6 -0.000001364 -0.000000407 -0.000000084 13 6 0.000000031 -0.000000145 -0.000000128 14 6 0.000000750 -0.000001305 -0.000001002 15 6 0.000002309 -0.000001087 -0.000001161 16 6 0.000000506 -0.000001612 -0.000001063 17 6 -0.000000417 -0.000002600 -0.000001595 18 6 0.000000036 -0.000001359 -0.000000887 19 6 0.000000108 0.000001291 0.000000876 20 6 0.000000009 -0.000000735 -0.000000480 21 6 -0.000000724 -0.000001109 -0.000000575 22 6 -0.000000731 -0.000000459 -0.000000152 23 6 0.000000087 0.000000624 0.000000376 24 6 0.000000799 0.000001062 0.000000514 25 6 0.000000734 0.000000379 0.000000081 26 6 0.000000443 0.000000188 0.000000014 27 6 0.000001200 0.000001296 0.000000620 28 6 0.000001471 0.000001647 0.000000792 29 6 0.000001145 0.000000943 0.000000348 30 6 0.000000461 -0.000000158 -0.000000170 31 6 0.000000106 -0.000000511 -0.000000299 32 1 -0.000003015 0.000003028 0.000002512 33 1 -0.000002319 0.000000770 0.000000864 34 1 0.000000571 0.000000449 0.000000175 35 1 0.000000354 -0.000001960 -0.000001337 36 1 -0.000000726 -0.000003198 -0.000001908 37 1 -0.000001317 -0.000001968 -0.000000989 38 1 -0.000001267 -0.000000776 -0.000000238 39 1 0.000001364 0.000001898 0.000000941 40 1 0.000001330 0.000000702 0.000000174 41 1 0.000001462 0.000001884 0.000000907 42 1 0.000001387 0.000001227 0.000000506 43 1 0.000000176 -0.000000749 -0.000000514 44 1 -0.000001850 -0.000000978 -0.000000315 45 1 -0.000001694 -0.000000650 -0.000000102 46 1 0.000002715 -0.000000407 -0.000000787 47 1 0.000002732 -0.000001898 -0.000001751 48 1 0.000002608 -0.000000918 -0.000001104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003198 RMS 0.000001355 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 0.000000052 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 17 38 DE= 4.18D-11 DEPred=-1.42D-11 R=-2.95D+00 Trust test=-2.95D+00 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00229 0.00287 0.00341 0.00456 0.00710 Eigenvalues --- 0.00864 0.00953 0.01415 0.01564 0.01655 Eigenvalues --- 0.01808 0.01894 0.02043 0.02064 0.02124 Eigenvalues --- 0.02136 0.02155 0.02170 0.02179 0.02191 Eigenvalues --- 0.02197 0.02205 0.02216 0.02223 0.02229 Eigenvalues --- 0.02235 0.02240 0.02247 0.02289 0.02442 Eigenvalues --- 0.02477 0.02534 0.02747 0.03241 0.04695 Eigenvalues --- 0.04754 0.04885 0.05215 0.05482 0.05555 Eigenvalues --- 0.05637 0.06018 0.06374 0.06726 0.07205 Eigenvalues --- 0.07316 0.08459 0.08481 0.09361 0.12614 Eigenvalues --- 0.15137 0.15669 0.15708 0.15905 0.15983 Eigenvalues --- 0.15997 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16016 0.16098 0.16150 0.16907 0.18418 Eigenvalues --- 0.19275 0.20496 0.21117 0.22014 0.22109 Eigenvalues --- 0.22648 0.22946 0.23406 0.23645 0.23955 Eigenvalues --- 0.24272 0.24746 0.24942 0.24973 0.25004 Eigenvalues --- 0.25215 0.25595 0.25796 0.25993 0.26891 Eigenvalues --- 0.27518 0.28769 0.29667 0.30152 0.30537 Eigenvalues --- 0.31715 0.33400 0.34389 0.34467 0.34543 Eigenvalues --- 0.34613 0.34738 0.34917 0.34964 0.35297 Eigenvalues --- 0.35361 0.35387 0.35420 0.35438 0.35447 Eigenvalues --- 0.35672 0.35924 0.35947 0.36517 0.37060 Eigenvalues --- 0.40922 0.41283 0.41806 0.42219 0.42316 Eigenvalues --- 0.42845 0.43717 0.45376 0.46135 0.46470 Eigenvalues --- 0.46750 0.46896 0.47139 0.47294 0.47678 Eigenvalues --- 0.47814 0.48383 0.49593 0.50107 0.52292 Eigenvalues --- 0.52485 0.54138 0.54447 0.55971 0.59363 Eigenvalues --- 0.63996 0.67568 1.25846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-6.13369539D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29339468D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 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 0.000113 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.287640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995623 7.983383 6.705345 2 9 0 -2.015821 10.796396 2.824373 3 9 0 2.461902 9.478487 0.052735 4 8 0 1.049061 8.394237 4.505518 5 7 0 1.083588 11.158336 5.096604 6 7 0 2.107066 10.873408 5.928148 7 7 0 2.704451 12.485576 4.457015 8 7 0 -0.529293 7.361553 6.476196 9 7 0 3.815250 4.266443 11.913518 10 6 0 3.051372 11.696177 5.506350 11 6 0 1.457808 12.111877 4.225242 12 6 0 -0.144641 10.403718 5.144054 13 6 0 -0.084437 9.167521 4.203923 14 6 0 -1.387742 8.321471 4.371862 15 6 0 -1.376300 7.099209 3.446649 16 6 0 -1.519538 7.873714 5.799363 17 6 0 -2.201487 7.296344 8.061287 18 6 0 -0.888086 7.035864 7.764221 19 6 0 3.016505 4.738428 11.211703 20 6 0 0.111994 6.451377 8.664037 21 6 0 -0.089779 6.418171 10.052226 22 6 0 0.857425 5.854161 10.892026 23 6 0 2.034943 5.317662 10.349718 24 6 0 2.252421 5.352697 8.964999 25 6 0 1.295662 5.916003 8.134338 26 6 0 0.061835 9.644874 2.768031 27 6 0 1.202548 9.324512 2.032175 28 6 0 1.349005 9.801971 0.737664 29 6 0 0.392142 10.601092 0.127929 30 6 0 -0.751300 10.927088 0.851521 31 6 0 -0.895477 10.448480 2.144772 32 1 0 4.023665 11.731586 5.978953 33 1 0 0.798777 12.498480 3.461009 34 1 0 0.851649 7.943416 5.351499 35 1 0 -2.242824 8.955949 4.124739 36 1 0 -2.739601 7.103852 8.978918 37 1 0 -0.985789 6.852586 10.484246 38 1 0 0.697612 5.833790 11.965111 39 1 0 3.164683 4.936682 8.549749 40 1 0 1.455256 5.938356 7.061681 41 1 0 1.971916 8.707465 2.479580 42 1 0 0.541088 10.957472 -0.885621 43 1 0 -1.532122 11.548539 0.425907 44 1 0 -0.974358 11.057417 4.872949 45 1 0 -0.277748 10.078349 6.176999 46 1 0 -0.497673 6.482886 3.650285 47 1 0 -2.273080 6.493712 3.600655 48 1 0 -1.346263 7.412249 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892341 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622500 4.241476 4.795727 0.000000 5 N 5.413717 3.860100 5.492017 2.826803 0.000000 6 N 5.915548 5.161157 6.049148 3.047875 1.349132 7 N 7.603655 5.272553 5.338455 4.413811 2.190396 8 N 2.553814 5.229122 7.395235 2.727857 4.349738 9 N 9.344982 12.619597 13.025941 8.920143 10.071270 10 C 7.196428 5.803365 5.916717 3.989201 2.080706 11 C 6.559605 3.969764 5.035153 3.750530 1.344824 12 C 4.052622 3.006066 5.794105 2.422946 1.442306 13 C 4.016752 2.878652 4.879846 1.404900 2.474774 14 C 2.853896 2.985709 5.900280 2.441551 3.831518 15 C 3.744739 3.803341 5.649019 2.946299 5.024929 16 C 1.735412 4.199873 7.172929 2.922787 4.249574 17 C 1.715008 6.301595 9.520811 4.941145 5.873333 18 C 2.541795 6.309951 8.755333 4.027016 5.291357 19 C 8.184294 11.505241 12.136652 7.887248 9.074460 20 C 3.980050 7.583433 9.425496 4.684663 5.985485 21 C 4.700577 8.667199 10.764127 5.997312 6.957308 22 C 6.075184 9.887783 11.541244 6.875768 7.859538 23 C 6.759743 10.151652 11.114073 6.677720 7.912886 24 C 6.290351 9.249813 9.823161 5.530462 7.073620 25 C 4.973048 7.935987 8.908632 4.401226 6.062579 26 C 5.254621 2.376096 3.627787 2.357450 2.959189 27 C 6.423533 3.626557 2.351142 2.646960 3.573204 28 C 7.602385 4.082314 1.346221 4.033411 4.572803 29 C 7.848041 3.620392 2.355802 4.946215 5.047410 30 C 6.926012 2.346963 3.614025 4.796701 4.630445 31 C 5.593402 1.355755 4.073021 3.684327 3.624073 32 H 7.990436 6.877597 6.529597 4.707142 3.122692 33 H 6.731218 3.350277 4.847956 4.242458 2.133606 34 H 4.078725 4.769512 5.746848 0.978721 3.233339 35 H 2.858692 2.264890 6.244094 3.361105 4.106099 36 H 2.451174 7.213679 10.600532 6.002529 6.791758 37 H 4.426988 8.676880 11.295944 6.500960 7.200589 38 H 6.776863 10.749106 12.581782 7.894614 8.699205 39 H 7.115728 9.692977 9.660287 5.725936 7.413781 40 H 4.911154 7.321455 7.916514 3.567957 5.589978 41 H 6.561846 4.514926 2.593094 2.248155 3.693874 42 H 8.886861 4.508634 2.599507 5.991043 6.010130 43 H 7.367735 2.559751 4.514045 5.766746 5.367459 44 H 4.110094 2.312885 6.126611 3.364782 2.072522 45 H 3.472013 3.844033 6.735883 2.718548 2.046182 46 H 4.221924 4.646855 5.538508 2.603281 5.143156 47 H 3.518564 4.379713 6.626965 3.932861 5.938333 48 H 4.645931 3.475781 4.927471 3.337081 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425366 6.386689 0.000000 9 N 9.077144 11.152912 7.617035 0.000000 10 C 1.321581 1.358163 5.705324 9.840542 0.000000 11 C 2.203458 1.321926 5.619692 11.234676 2.086501 12 C 2.430143 3.594925 3.343250 9.958540 3.466440 13 C 3.268897 4.341825 2.936433 9.933075 4.233641 14 C 4.598706 5.838927 2.467103 10.019529 5.690469 15 C 5.704056 6.832738 3.156644 10.327857 6.706621 16 C 4.708186 6.396347 1.304223 8.880048 5.965761 17 C 5.992436 7.999195 2.304994 7.760226 7.312917 18 C 5.202773 7.317328 1.376160 6.856218 6.506599 19 C 8.147454 10.283068 6.471359 1.163318 8.997919 20 C 5.569538 7.799450 2.454855 5.389543 6.791087 21 C 6.456259 8.713639 3.724396 4.831521 7.641280 22 C 7.168998 9.423191 4.867728 3.508992 8.243062 23 C 7.100831 9.303289 5.075133 2.592301 8.073215 24 C 6.302527 8.450102 4.238818 3.509436 7.269135 25 C 5.486485 7.659418 2.858236 4.832347 6.587812 26 C 3.959622 4.231510 4.394710 11.254136 4.543519 27 C 4.289037 4.257686 5.157693 11.404000 4.594871 28 C 5.353854 4.782524 6.512633 12.713148 5.406147 29 C 6.054557 5.257284 7.186386 13.811066 6.099026 30 C 5.826258 5.231701 6.663280 13.696180 6.059641 31 C 4.848686 4.738745 5.331458 12.483466 5.332407 32 H 2.100572 2.150610 6.330392 9.538913 1.081648 33 H 3.230983 2.150300 6.102716 12.178278 3.146632 34 H 3.239360 4.986401 1.873634 8.084748 4.352698 35 H 5.084337 6.086395 3.317776 10.925054 6.119331 36 H 6.856160 8.890909 3.348953 7.721971 8.166000 37 H 6.818415 9.037475 4.065944 5.637458 8.033585 38 H 7.989320 10.229622 5.828168 3.489828 9.034566 39 H 6.575414 8.599307 4.881094 3.491046 7.413899 40 H 5.105340 7.156177 2.511318 5.648467 6.174071 41 H 4.074579 4.326775 4.903107 10.588661 4.388504 42 H 6.991910 5.963137 8.262730 14.809051 6.906845 43 H 6.631301 5.922536 7.425801 14.614669 6.844057 44 H 3.262281 3.968157 4.053134 10.891616 4.125010 45 H 2.526140 4.200785 2.744772 9.134470 3.761672 46 H 5.590170 6.851036 2.959532 9.580968 6.574123 47 H 6.616996 7.836555 3.473137 10.541925 7.684211 48 H 6.029482 6.810231 4.157809 11.271601 6.880564 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741923 2.545061 1.562885 0.000000 15 C 5.810784 3.913814 2.553485 1.532995 0.000000 16 C 5.413361 2.953082 2.505770 1.501871 2.481056 17 C 7.162055 4.732508 4.781470 3.914705 4.691980 18 C 6.617666 4.331330 4.226764 3.662041 4.345549 19 C 10.276571 8.882832 8.851084 8.889264 9.228547 20 C 7.318154 5.298786 5.225767 4.916220 5.464049 21 C 8.292590 6.322795 6.462321 6.129746 6.764066 22 C 9.163268 7.398769 7.523043 7.323997 7.872313 23 C 9.165351 7.597203 7.555394 7.514812 7.903344 24 C 8.293565 6.771879 6.533119 6.569727 6.831552 25 C 7.327768 5.581743 5.284431 5.209910 5.523928 26 C 3.187211 2.502791 1.520213 2.534748 3.001527 27 C 3.555855 3.558566 2.529320 3.631780 3.688247 28 C 4.184579 4.691412 3.804238 4.784251 4.697958 29 C 4.495118 5.048624 4.346950 5.135721 5.138528 30 C 4.203080 4.366669 3.844396 4.425732 4.666688 31 C 3.554321 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157680 6.595071 7.551894 33 H 1.080665 2.847931 3.525234 4.801867 5.820936 34 H 4.360270 2.662464 1.921359 2.473356 3.050392 35 H 4.864634 2.745434 2.170177 1.093068 2.158276 36 H 8.080594 5.685869 5.840309 4.953290 5.697772 37 H 8.532669 6.468053 6.753800 6.299240 7.052736 38 H 9.994891 8.253511 8.483007 8.258008 8.858137 39 H 8.549749 7.241468 6.880624 7.045290 7.165101 40 H 6.793950 5.116290 4.578749 4.582249 4.736427 41 H 3.860268 3.802172 2.722792 3.875181 3.838262 42 H 5.319206 6.093755 5.431267 6.189509 6.109921 43 H 4.867441 5.049420 4.694513 5.099547 5.380122 44 H 2.728890 1.090528 2.193459 2.812006 4.226499 45 H 3.310097 1.091126 2.181744 2.752676 4.187708 46 H 5.986653 4.210570 2.772100 2.166400 1.092386 47 H 6.772992 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233669 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716843 1.403169 22 C 5.971915 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532129 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202886 6.705507 27 C 4.868909 7.214645 6.516518 10.420476 7.309295 28 C 6.129234 8.515844 7.875813 11.752681 8.693909 29 C 6.577103 8.976994 8.524247 12.810470 9.495459 30 C 5.864676 8.201589 7.933837 12.642359 9.045036 31 C 4.513858 6.829844 6.574512 11.406907 7.713147 32 H 6.755926 7.922121 7.025830 8.792059 7.098694 33 H 5.677231 7.564810 7.155649 11.189726 8.006911 34 H 2.414119 4.133193 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163159 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889413 7.110837 6.237090 9.648543 6.840815 42 H 7.644918 10.048519 9.604235 13.825681 10.568111 43 H 6.509880 8.765172 8.638859 13.542563 9.826035 44 H 3.360273 5.081045 4.953765 9.799817 6.063672 45 H 2.558333 3.871804 3.485470 8.044570 4.414995 46 H 2.756293 4.798087 4.169254 8.518663 5.050781 47 H 2.703063 4.532834 4.421247 9.433386 5.597160 48 H 3.435157 5.726934 5.397136 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968318 9.000098 8.949855 7.850087 6.650118 27 C 8.627753 9.521523 9.269803 8.058635 6.990207 28 C 10.014053 10.905866 10.628787 9.396874 8.355500 29 C 10.780572 11.773514 11.623184 10.445099 9.320354 30 C 10.267469 11.363729 11.377371 10.291973 9.074164 31 C 8.911810 10.034684 10.111073 9.076991 7.824279 32 H 7.857757 8.288998 8.012305 7.262507 6.775596 33 H 9.011317 9.968472 10.027291 9.136149 8.088010 34 H 5.030853 5.921356 5.768619 4.661692 3.471562 35 H 6.797869 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175354 8.952803 8.569353 7.307107 6.342387 42 H 11.859163 12.839659 12.659854 11.461976 10.360766 43 H 11.003047 12.152183 12.248666 11.208360 9.956995 44 H 7.009279 8.164472 8.485027 7.726630 6.497984 45 H 5.333818 6.431474 6.739753 6.042060 4.861268 46 H 6.415248 7.394214 7.256328 6.089872 4.862524 47 H 6.811408 7.960728 8.092713 7.110434 5.798616 48 H 7.818390 8.910810 8.889418 7.764966 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510035 5.415697 6.192603 6.978572 7.052523 33 H 3.027601 3.504093 3.871759 3.856793 3.417812 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101706 36 H 7.271861 8.290301 9.587221 10.018907 9.199188 37 H 8.272506 9.073959 10.447295 11.099697 10.461641 38 H 9.975714 10.540556 11.925868 12.764770 12.310683 39 H 8.076076 8.098259 9.380639 10.521387 10.511071 40 H 5.840833 6.068430 7.411613 8.423078 8.265739 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906601 4.958907 4.029717 45 H 3.453155 4.465323 5.684107 6.108458 5.413439 46 H 3.330103 3.685629 4.786428 5.491664 5.258168 47 H 4.009353 4.749057 5.679858 6.002816 5.434002 48 H 2.665142 3.207538 3.967088 4.283920 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367516 0.000000 33 H 2.967402 4.162700 0.000000 34 H 4.428419 4.980524 4.932075 0.000000 35 H 2.821926 7.100082 4.716079 3.479358 0.000000 36 H 7.828977 8.726826 8.489373 5.173017 5.219205 37 H 9.082149 8.318469 9.186221 5.559782 6.815247 38 H 10.966876 9.037739 10.805003 6.943638 8.936749 39 H 9.374889 7.315570 9.416665 4.961792 8.060792 40 H 7.074119 6.428883 7.512059 2.703577 5.604222 41 H 3.371227 5.059704 4.087940 3.175955 4.531261 42 H 3.392060 7.736277 4.618907 6.934166 6.071241 43 H 2.137743 7.857265 3.943010 6.552919 4.572525 44 H 2.796421 5.163137 2.685934 3.641472 2.566124 45 H 4.096027 4.612436 3.793750 2.552435 3.055009 46 H 4.260370 7.308491 6.156620 2.616858 3.063772 47 H 4.433687 8.528812 6.746336 3.864069 2.517577 48 H 3.080085 7.765530 5.621139 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304077 4.963808 4.307661 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732884 9.992856 7.244891 5.378713 42 H 11.087039 12.184224 13.835387 11.496059 9.443879 43 H 9.714281 11.113984 13.068409 11.479262 9.188694 44 H 5.967055 7.011946 8.965519 8.253116 6.074402 45 H 4.770651 5.427637 7.243608 6.626992 4.574441 46 H 5.814307 6.861338 8.425341 6.309386 3.968384 47 H 5.432829 7.012113 8.900822 7.515793 5.117383 48 H 6.732152 8.111851 9.907824 8.018696 5.635106 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955475 4.508712 0.000000 45 H 4.539958 7.164073 6.067123 1.773242 0.000000 46 H 3.523942 6.455647 6.093237 4.759040 4.400000 47 H 4.917062 6.926137 6.014925 4.912516 4.844432 48 H 3.562902 5.188873 4.586886 4.420661 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969213461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425179265 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000011 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3497 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3094 1478. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000232 -0.000003049 -0.000001890 2 9 -0.000000440 -0.000001592 -0.000000954 3 9 0.000002231 0.000002686 0.000001249 4 8 0.000000630 0.000000798 0.000000273 5 7 -0.000002241 0.000001467 0.000001067 6 7 -0.000001887 0.000000948 0.000001071 7 7 -0.000003143 0.000002601 0.000002147 8 7 0.000000289 -0.000000834 -0.000000651 9 7 0.000000058 0.000001907 0.000001154 10 6 -0.000002749 0.000002153 0.000002164 11 6 -0.000002171 0.000000481 0.000000728 12 6 -0.000001535 -0.000000482 0.000000099 13 6 0.000000260 0.000000005 -0.000000229 14 6 0.000000742 -0.000001299 -0.000000904 15 6 0.000002334 -0.000001019 -0.000001069 16 6 0.000000423 -0.000001735 -0.000001176 17 6 -0.000000402 -0.000002490 -0.000001655 18 6 0.000000061 -0.000001520 -0.000000867 19 6 0.000000168 0.000001267 0.000000888 20 6 0.000000023 -0.000000702 -0.000000412 21 6 -0.000000731 -0.000001105 -0.000000705 22 6 -0.000000543 -0.000000505 -0.000000191 23 6 -0.000000089 0.000000699 0.000000430 24 6 0.000000750 0.000001042 0.000000507 25 6 0.000000753 0.000000373 0.000000122 26 6 0.000000499 0.000000261 0.000000094 27 6 0.000001272 0.000001307 0.000000531 28 6 0.000001288 0.000001654 0.000000944 29 6 0.000001191 0.000000938 0.000000316 30 6 0.000000542 -0.000000177 -0.000000221 31 6 0.000000069 -0.000000462 -0.000000271 32 1 -0.000002964 0.000003087 0.000002552 33 1 -0.000002241 0.000000706 0.000000971 34 1 0.000000586 0.000000369 0.000000317 35 1 0.000000334 -0.000001933 -0.000001336 36 1 -0.000000663 -0.000003183 -0.000001885 37 1 -0.000001319 -0.000001935 -0.000000986 38 1 -0.000001249 -0.000000762 -0.000000253 39 1 0.000001352 0.000001872 0.000000959 40 1 0.000001306 0.000000674 0.000000177 41 1 0.000001455 0.000001884 0.000000912 42 1 0.000001371 0.000001225 0.000000538 43 1 0.000000160 -0.000000749 -0.000000517 44 1 -0.000001850 -0.000001013 -0.000000349 45 1 -0.000001717 -0.000000588 -0.000000018 46 1 0.000002702 -0.000000413 -0.000000802 47 1 0.000002711 -0.000001937 -0.000001768 48 1 0.000002605 -0.000000919 -0.000001103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003183 RMS 0.000001358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000064 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= 1.96D-11 DEPred=-1.29D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00248 0.00291 0.00346 0.00466 0.00662 Eigenvalues --- 0.00872 0.00958 0.01462 0.01559 0.01654 Eigenvalues --- 0.01808 0.01896 0.02043 0.02064 0.02124 Eigenvalues --- 0.02135 0.02151 0.02169 0.02178 0.02191 Eigenvalues --- 0.02197 0.02205 0.02216 0.02223 0.02230 Eigenvalues --- 0.02235 0.02240 0.02249 0.02289 0.02433 Eigenvalues --- 0.02483 0.02525 0.02929 0.03239 0.04697 Eigenvalues --- 0.04753 0.04890 0.05214 0.05472 0.05549 Eigenvalues --- 0.05637 0.06018 0.06395 0.06708 0.07200 Eigenvalues --- 0.07286 0.08445 0.08487 0.09344 0.12579 Eigenvalues --- 0.14947 0.15671 0.15701 0.15902 0.15982 Eigenvalues --- 0.15997 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16017 0.16100 0.16143 0.16848 0.18395 Eigenvalues --- 0.19217 0.20480 0.21107 0.22004 0.22079 Eigenvalues --- 0.22628 0.22948 0.23404 0.23654 0.23952 Eigenvalues --- 0.24280 0.24738 0.24935 0.24971 0.25005 Eigenvalues --- 0.25180 0.25580 0.25788 0.25991 0.26922 Eigenvalues --- 0.27534 0.28823 0.29662 0.30158 0.30526 Eigenvalues --- 0.31650 0.33409 0.34390 0.34469 0.34542 Eigenvalues --- 0.34615 0.34747 0.34903 0.34960 0.35297 Eigenvalues --- 0.35360 0.35387 0.35419 0.35435 0.35446 Eigenvalues --- 0.35673 0.35922 0.35944 0.36517 0.37043 Eigenvalues --- 0.40853 0.41243 0.41804 0.42170 0.42309 Eigenvalues --- 0.42845 0.43705 0.45376 0.46184 0.46454 Eigenvalues --- 0.46764 0.46926 0.47126 0.47270 0.47660 Eigenvalues --- 0.47825 0.48339 0.49609 0.50058 0.52275 Eigenvalues --- 0.52539 0.54145 0.54490 0.55960 0.59398 Eigenvalues --- 0.63879 0.67498 1.25829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-9.54235249D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48026373D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 0.00000 0.00000 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D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000020 0.000004 NO Predicted change in Energy=-1.672589D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995617 7.983395 6.705349 2 9 0 -2.015820 10.796385 2.824372 3 9 0 2.461917 9.478502 0.052746 4 8 0 1.049065 8.394233 4.505522 5 7 0 1.083581 11.158342 5.096597 6 7 0 2.107075 10.873413 5.928121 7 7 0 2.704419 12.485610 4.457004 8 7 0 -0.529293 7.361546 6.476196 9 7 0 3.815240 4.266421 11.913517 10 6 0 3.051364 11.696201 5.506323 11 6 0 1.457780 12.111894 4.225238 12 6 0 -0.144641 10.403713 5.144057 13 6 0 -0.084433 9.167516 4.203925 14 6 0 -1.387739 8.321465 4.371862 15 6 0 -1.376293 7.099203 3.446651 16 6 0 -1.519537 7.873711 5.799364 17 6 0 -2.201482 7.296357 8.061292 18 6 0 -0.888085 7.035865 7.764224 19 6 0 3.016497 4.738410 11.211702 20 6 0 0.111993 6.451373 8.664038 21 6 0 -0.089768 6.418190 10.052229 22 6 0 0.857433 5.854176 10.892030 23 6 0 2.034938 5.317648 10.349718 24 6 0 2.252404 5.352661 8.964997 25 6 0 1.295647 5.915972 8.134337 26 6 0 0.061841 9.644872 2.768034 27 6 0 1.202557 9.324516 2.032182 28 6 0 1.349017 9.801979 0.737672 29 6 0 0.392152 10.601097 0.127935 30 6 0 -0.751294 10.927087 0.851524 31 6 0 -0.895473 10.448475 2.144774 32 1 0 4.023663 11.731617 5.978915 33 1 0 0.798735 12.498498 3.461018 34 1 0 0.851652 7.943410 5.351502 35 1 0 -2.242821 8.955943 4.124737 36 1 0 -2.739595 7.103872 8.978926 37 1 0 -0.985768 6.852627 10.484251 38 1 0 0.697630 5.833822 11.965116 39 1 0 3.164655 4.936624 8.549745 40 1 0 1.455232 5.938308 7.061678 41 1 0 1.971927 8.707472 2.479587 42 1 0 0.541099 10.957480 -0.885614 43 1 0 -1.532117 11.548535 0.425908 44 1 0 -0.974364 11.057405 4.872954 45 1 0 -0.277740 10.078345 6.177002 46 1 0 -0.497666 6.482881 3.650289 47 1 0 -2.273073 6.493705 3.600654 48 1 0 -1.346253 7.412243 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892331 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622497 4.241476 4.795728 0.000000 5 N 5.413708 3.860091 5.492004 2.826810 0.000000 6 N 5.915552 5.161148 6.049110 3.047869 1.349132 7 N 7.603645 5.272535 5.338445 4.413832 2.190396 8 N 2.553814 5.229121 7.395239 2.727859 4.349749 9 N 9.344982 12.619598 13.025942 8.920143 10.071293 10 C 7.196428 5.803351 5.916684 3.989210 2.080706 11 C 6.559589 3.969746 5.035151 3.750548 1.344824 12 C 4.052609 3.006067 5.794101 2.422946 1.442306 13 C 4.016748 2.878652 4.879847 1.404900 2.474774 14 C 2.853897 2.985706 5.900284 2.441551 3.831518 15 C 3.744746 3.803338 5.649027 2.946298 5.024929 16 C 1.735412 4.199869 7.172932 2.922787 4.249577 17 C 1.715008 6.301587 9.520812 4.941143 5.873329 18 C 2.541795 6.309947 8.755334 4.027015 5.291363 19 C 8.184294 11.505242 12.136653 7.887248 9.074481 20 C 3.980050 7.583430 9.425498 4.684663 5.985497 21 C 4.700578 8.667190 10.764120 5.997303 6.957304 22 C 6.075184 9.887776 11.541238 6.875761 7.859539 23 C 6.759742 10.151651 11.114075 6.677720 7.912905 24 C 6.290349 9.249819 9.823171 5.530471 7.073656 25 C 4.973047 7.935992 8.908643 4.401236 6.062613 26 C 5.254618 2.376095 3.627787 2.357451 2.959181 27 C 6.423533 3.626557 2.351142 2.646960 3.573194 28 C 7.602385 4.082313 1.346221 4.033412 4.572789 29 C 7.848039 3.620392 2.355802 4.946215 5.047395 30 C 6.926007 2.346963 3.614025 4.796701 4.630431 31 C 5.593396 1.355755 4.073021 3.684327 3.624062 32 H 7.990442 6.877583 6.529553 4.707149 3.122692 33 H 6.731192 3.350257 4.847976 4.242481 2.133606 34 H 4.078723 4.769512 5.746849 0.978721 3.233350 35 H 2.858691 2.264885 6.244096 3.361105 4.106096 36 H 2.451175 7.213670 10.600532 6.002526 6.791751 37 H 4.426989 8.676864 11.295931 6.500945 7.200569 38 H 6.776864 10.749095 12.581771 7.894603 8.699197 39 H 7.115726 9.692988 9.660305 5.725952 7.413830 40 H 4.911152 7.321467 7.916534 3.567979 5.590029 41 H 6.561848 4.514926 2.593094 2.248156 3.693868 42 H 8.886859 4.508634 2.599507 5.991044 6.010114 43 H 7.367729 2.559751 4.514045 5.766747 5.367444 44 H 4.110070 2.312888 6.126612 3.364782 2.072521 45 H 3.472006 3.844039 6.735878 2.718545 2.046183 46 H 4.221931 4.646854 5.538519 2.603280 5.143159 47 H 3.518576 4.379708 6.626974 3.932860 5.938334 48 H 4.645938 3.475779 4.927479 3.337080 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425385 6.386710 0.000000 9 N 9.077177 11.152963 7.617035 0.000000 10 C 1.321581 1.358163 5.705348 9.840593 0.000000 11 C 2.203459 1.321926 5.619705 11.234709 2.086501 12 C 2.430144 3.594924 3.343252 9.958544 3.466440 13 C 3.268890 4.341830 2.936434 9.933076 4.233640 14 C 4.598706 5.838930 2.467103 10.019527 5.690472 15 C 5.704052 6.832745 3.156640 10.327850 6.706622 16 C 4.708195 6.396354 1.304223 8.880048 5.965772 17 C 5.992446 7.999194 2.304994 7.760226 7.312926 18 C 5.202790 7.317343 1.376159 6.856218 6.506620 19 C 8.147486 10.283115 6.471359 1.163318 8.997968 20 C 5.569562 7.799476 2.454855 5.389542 6.791118 21 C 6.456268 8.713645 3.724395 4.831521 7.641294 22 C 7.169012 9.423207 4.867726 3.508992 8.243083 23 C 7.100862 9.303331 5.075132 2.592301 8.073260 24 C 6.302574 8.450165 4.238819 3.509436 7.269200 25 C 5.486531 7.659475 2.858237 4.832346 6.587871 26 C 3.959602 4.231505 4.394711 11.254137 4.543504 27 C 4.289007 4.257683 5.157695 11.404001 4.594849 28 C 5.353819 4.782512 6.512635 12.713149 5.406116 29 C 6.054525 5.257262 7.186388 13.811068 6.098993 30 C 5.826233 5.231676 6.663280 13.696182 6.059612 31 C 4.848668 4.738728 5.331458 12.483467 5.332387 32 H 2.100572 2.150610 6.330420 9.538978 1.081648 33 H 3.230984 2.150299 6.102724 12.178306 3.146632 34 H 3.239366 4.986427 1.873636 8.084748 4.352717 35 H 5.084336 6.086389 3.317777 10.925054 6.119329 36 H 6.856169 8.890904 3.348953 7.721970 8.166006 37 H 6.818409 9.037460 4.065940 5.637459 8.033580 38 H 7.989325 10.229625 5.828166 3.489829 9.034576 39 H 6.575473 8.599392 4.881096 3.491045 7.413982 40 H 5.105400 7.156253 2.511321 5.648468 6.174147 41 H 4.074549 4.326782 4.903111 10.588662 4.388487 42 H 6.991876 5.963111 8.262731 14.809052 6.906808 43 H 6.631279 5.922506 7.425801 14.614670 6.844028 44 H 3.262284 3.968152 4.053129 10.891617 4.125009 45 H 2.526146 4.200785 2.744776 9.134470 3.761675 46 H 5.590167 6.851050 2.959528 9.580960 6.574130 47 H 6.616996 7.836561 3.473134 10.541919 7.684215 48 H 6.029471 6.810232 4.157806 11.271594 6.880559 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323889 1.554237 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810786 3.913814 2.553485 1.532995 0.000000 16 C 5.413362 2.953079 2.505770 1.501871 2.481056 17 C 7.162046 4.732496 4.781466 3.914705 4.691985 18 C 6.617671 4.331326 4.226762 3.662040 4.345549 19 C 10.276602 8.882836 8.851084 8.889262 9.228541 20 C 7.318168 5.298785 5.225766 4.916219 5.464047 21 C 8.292587 6.322781 6.462313 6.129743 6.764066 22 C 9.163272 7.398759 7.523037 7.323995 7.872312 23 C 9.165377 7.597205 7.555395 7.514811 7.903339 24 C 8.293611 6.771893 6.533126 6.569728 6.831544 25 C 7.327809 5.581758 5.284439 5.209911 5.523921 26 C 3.187207 2.502790 1.520213 2.534748 3.001529 27 C 3.555856 3.558563 2.529320 3.631783 3.688253 28 C 4.184573 4.691409 3.804238 4.784254 4.697965 29 C 4.495104 5.048621 4.346950 5.135723 5.138534 30 C 4.203062 4.366667 3.844396 4.425732 4.666690 31 C 3.554306 3.092159 2.557097 3.118721 3.625424 32 H 3.131093 4.453658 5.157679 6.595075 7.551896 33 H 1.080665 2.847929 3.525242 4.801865 5.820939 34 H 4.360289 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080581 5.685856 5.840304 4.953290 5.697779 37 H 8.532646 6.468027 6.753785 6.299235 7.052739 38 H 9.994885 8.253495 8.482996 8.258004 8.858137 39 H 8.549812 7.241492 6.880638 7.045292 7.165091 40 H 6.794009 5.116317 4.578767 4.582252 4.736416 41 H 3.860276 3.802169 2.722792 3.875185 3.838270 42 H 5.319190 6.093753 5.431267 6.189511 6.109927 43 H 4.867419 5.049419 4.694513 5.099547 5.380123 44 H 2.728884 1.090528 2.193458 2.811999 4.226494 45 H 3.310096 1.091126 2.181745 2.752681 4.187711 46 H 5.986662 4.210569 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507613 2.172392 1.092959 48 H 5.769030 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760014 2.451291 2.424686 25 C 4.148506 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217454 5.715872 10.202887 6.705506 27 C 4.868911 7.214644 6.516519 10.420477 7.309296 28 C 6.129236 8.515843 7.875813 11.752682 8.693909 29 C 6.577103 8.976992 8.524247 12.810471 9.495459 30 C 5.864676 8.201585 7.933835 12.642360 9.045035 31 C 4.513856 6.829839 6.574510 11.406908 7.713146 32 H 6.755941 7.922137 7.025858 8.792121 7.098733 33 H 5.677227 7.564793 7.155648 11.189752 8.006919 34 H 2.414120 4.133191 3.109911 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824488 2.746923 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409026 39 H 6.175170 5.882377 4.631258 2.673436 3.409732 40 H 3.766759 4.026796 2.681294 4.593474 2.152925 41 H 4.889416 7.110838 6.237092 9.648545 6.840816 42 H 7.644919 10.048517 9.604234 13.825682 10.568111 43 H 6.509878 8.765167 8.638856 13.542564 9.826034 44 H 3.360262 5.081024 4.953753 9.799817 6.063664 45 H 2.558336 3.871794 3.485467 8.044570 4.414993 46 H 2.756293 4.798092 4.169254 8.518656 5.050778 47 H 2.703064 4.532843 4.421249 9.433381 5.597160 48 H 3.435157 5.726938 5.397136 10.189865 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968310 9.000092 8.949855 7.850096 6.650126 27 C 8.627746 9.521517 9.269804 8.058644 6.990217 28 C 10.014045 10.905860 10.628788 9.396884 8.355510 29 C 10.780564 11.773507 11.623185 10.445108 9.320363 30 C 10.267460 11.363722 11.377371 10.291981 9.074172 31 C 8.911802 10.034677 10.111073 9.076998 7.824286 32 H 7.857780 8.289030 8.012362 7.262584 6.775665 33 H 9.011307 9.968470 10.027312 9.136188 8.088045 34 H 5.030845 5.921350 5.768618 4.661699 3.471571 35 H 6.797867 8.064043 8.383722 7.524547 6.151347 36 H 2.940021 4.261493 5.278809 5.290273 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175347 8.952797 8.569354 7.307118 6.342398 42 H 11.859155 12.839652 12.659855 11.461985 10.360775 43 H 11.003039 12.152176 12.248666 11.208367 9.957002 44 H 7.009260 8.164457 8.485025 7.726640 6.497993 45 H 5.333803 6.431462 6.739753 6.042072 4.861281 46 H 6.415248 7.394212 7.256322 6.089861 4.862514 47 H 6.811413 7.960730 8.092709 7.110422 5.798605 48 H 7.818390 8.910808 8.889412 7.764959 6.488749 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510018 5.415670 6.192565 6.978532 7.052490 33 H 3.027610 3.504113 3.871774 3.856797 3.417804 34 H 3.192660 3.612267 4.998907 5.878783 5.632190 35 H 2.761653 4.047871 5.008920 5.062019 4.101704 36 H 7.271857 8.290300 9.587220 10.018905 9.199183 37 H 8.272492 9.073945 10.447281 11.099683 10.461626 38 H 9.975703 10.540545 11.925857 12.764759 12.310672 39 H 8.076090 8.098275 9.380656 10.521402 10.511085 40 H 5.840850 6.068450 7.411632 8.423095 8.265753 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906603 4.958910 4.029720 45 H 3.453155 4.465319 5.684103 6.108456 5.413440 46 H 3.330106 3.685637 4.786437 5.491671 5.258172 47 H 4.009355 4.749063 5.679865 6.002821 5.434003 48 H 2.665143 3.207544 3.967096 4.283926 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367494 0.000000 33 H 2.967394 4.162700 0.000000 34 H 4.428420 4.980543 4.932094 0.000000 35 H 2.821924 7.100081 4.716066 3.479359 0.000000 36 H 7.828971 8.726840 8.489351 5.173015 5.219205 37 H 9.082134 8.318472 9.186191 5.559769 6.815243 38 H 10.966865 9.037759 10.804990 6.943629 8.936746 39 H 9.374902 7.315668 9.416722 4.961805 8.060795 40 H 7.074134 6.428968 7.512112 2.703598 5.604225 41 H 3.371227 5.059681 4.087966 3.175956 4.531264 42 H 3.392060 7.736232 4.618909 6.934167 6.071242 43 H 2.137743 7.857232 3.942993 6.552919 4.572523 44 H 2.796424 5.163137 2.685925 3.641471 2.566117 45 H 4.096029 4.612441 3.793746 2.552435 3.055016 46 H 4.260371 7.308498 6.156633 2.616855 3.063773 47 H 4.433686 8.528817 6.746335 3.864067 2.517577 48 H 3.080086 7.765524 5.621142 3.718295 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727036 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757200 4.302147 4.962719 2.477870 0.000000 41 H 8.186047 8.732871 9.992845 7.244909 5.378735 42 H 11.087037 12.184209 13.835376 11.496075 9.443896 43 H 9.714275 11.113969 13.068398 11.479275 9.188707 44 H 5.967032 7.011914 8.965498 8.253135 6.074422 45 H 4.770639 5.427610 7.243589 6.627012 4.574467 46 H 5.814314 6.861341 8.425341 6.309372 3.968369 47 H 5.432840 7.012124 8.900829 7.515776 5.117364 48 H 6.732158 8.111853 9.907823 8.018686 5.635096 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955478 4.508715 0.000000 45 H 4.539952 7.164071 6.067125 1.773242 0.000000 46 H 3.523951 6.455655 6.093239 4.759036 4.400001 47 H 4.917070 6.926142 6.014925 4.912510 4.844436 48 H 3.562908 5.188880 4.586888 4.420658 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970175087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426140499 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000010 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 1484. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2255 855. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3104 1635. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000248 -0.000003010 -0.000001856 2 9 -0.000000488 -0.000001513 -0.000000952 3 9 0.000002152 0.000002686 0.000001299 4 8 0.000000632 0.000000741 0.000000292 5 7 -0.000001939 0.000000246 0.000000578 6 7 -0.000002412 0.000001875 0.000001643 7 7 -0.000002473 0.000001823 0.000001704 8 7 0.000000396 -0.000000872 -0.000000737 9 7 0.000000081 0.000001903 0.000001169 10 6 -0.000002696 0.000002294 0.000001942 11 6 -0.000002640 0.000001636 0.000001709 12 6 -0.000001329 -0.000000438 -0.000000069 13 6 0.000000007 -0.000000129 -0.000000111 14 6 0.000000744 -0.000001343 -0.000000984 15 6 0.000002308 -0.000001088 -0.000001144 16 6 0.000000529 -0.000001668 -0.000001095 17 6 -0.000000416 -0.000002602 -0.000001599 18 6 0.000000028 -0.000001378 -0.000000881 19 6 0.000000116 0.000001284 0.000000869 20 6 0.000000011 -0.000000727 -0.000000477 21 6 -0.000000723 -0.000001116 -0.000000587 22 6 -0.000000714 -0.000000461 -0.000000159 23 6 0.000000071 0.000000633 0.000000386 24 6 0.000000794 0.000001059 0.000000517 25 6 0.000000735 0.000000386 0.000000088 26 6 0.000000542 0.000000129 0.000000066 27 6 0.000001178 0.000001289 0.000000646 28 6 0.000001455 0.000001651 0.000000789 29 6 0.000001155 0.000000934 0.000000363 30 6 0.000000460 -0.000000153 -0.000000183 31 6 0.000000132 -0.000000500 -0.000000344 32 1 -0.000003008 0.000003027 0.000002510 33 1 -0.000002319 0.000000776 0.000000871 34 1 0.000000534 0.000000463 0.000000164 35 1 0.000000367 -0.000001990 -0.000001313 36 1 -0.000000721 -0.000003194 -0.000001908 37 1 -0.000001318 -0.000001967 -0.000000988 38 1 -0.000001265 -0.000000775 -0.000000241 39 1 0.000001363 0.000001897 0.000000942 40 1 0.000001327 0.000000697 0.000000176 41 1 0.000001474 0.000001869 0.000000923 42 1 0.000001384 0.000001225 0.000000516 43 1 0.000000176 -0.000000749 -0.000000517 44 1 -0.000001807 -0.000000988 -0.000000280 45 1 -0.000001677 -0.000000631 -0.000000094 46 1 0.000002712 -0.000000407 -0.000000788 47 1 0.000002727 -0.000001908 -0.000001756 48 1 0.000002606 -0.000000918 -0.000001103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003194 RMS 0.000001356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000056 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 17 40 DE= -3.23D-11 DEPred=-1.67D-11 R= 1.93D+00 Trust test= 1.93D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00232 0.00288 0.00341 0.00455 0.00702 Eigenvalues --- 0.00865 0.00953 0.01429 0.01562 0.01654 Eigenvalues --- 0.01808 0.01896 0.02043 0.02064 0.02124 Eigenvalues --- 0.02136 0.02155 0.02170 0.02179 0.02191 Eigenvalues --- 0.02197 0.02205 0.02216 0.02223 0.02229 Eigenvalues --- 0.02235 0.02240 0.02248 0.02289 0.02446 Eigenvalues --- 0.02480 0.02535 0.03072 0.03263 0.04695 Eigenvalues --- 0.04764 0.04886 0.05218 0.05487 0.05555 Eigenvalues --- 0.05637 0.06019 0.06388 0.06725 0.07215 Eigenvalues --- 0.07316 0.08459 0.08479 0.09375 0.12614 Eigenvalues --- 0.15130 0.15670 0.15704 0.15903 0.15982 Eigenvalues --- 0.15997 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16017 0.16099 0.16144 0.16906 0.18403 Eigenvalues --- 0.19259 0.20492 0.21128 0.22013 0.22099 Eigenvalues --- 0.22638 0.22947 0.23406 0.23652 0.23956 Eigenvalues --- 0.24277 0.24744 0.24936 0.24971 0.25005 Eigenvalues --- 0.25210 0.25583 0.25796 0.26007 0.26919 Eigenvalues --- 0.27670 0.28787 0.29688 0.30158 0.30533 Eigenvalues --- 0.31771 0.33406 0.34381 0.34464 0.34534 Eigenvalues --- 0.34613 0.34742 0.34910 0.34972 0.35297 Eigenvalues --- 0.35361 0.35387 0.35418 0.35435 0.35447 Eigenvalues --- 0.35673 0.35924 0.35950 0.36519 0.37057 Eigenvalues --- 0.40915 0.41331 0.41812 0.42206 0.42308 Eigenvalues --- 0.42869 0.43717 0.45377 0.46088 0.46480 Eigenvalues --- 0.46724 0.46899 0.47129 0.47295 0.47664 Eigenvalues --- 0.47817 0.48369 0.49599 0.50053 0.52261 Eigenvalues --- 0.52497 0.54143 0.54441 0.55959 0.59361 Eigenvalues --- 0.63972 0.67582 1.25821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-8.10941180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31522566D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 -0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 -0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 -0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 0.00000 0.00000 0.00000 0.00000 1.90214 A26 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 -0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 -0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 -0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 -0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 -0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 -0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 -0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 -0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 -0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A67 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A68 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 A69 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 -0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 -0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 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0.00001 -0.01016 D11 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05365 0.00000 0.00000 0.00001 0.00001 -3.05364 D13 0.09598 -0.00000 0.00000 -0.00000 -0.00000 0.09598 D14 -1.55612 -0.00000 0.00000 -0.00001 -0.00001 -1.55614 D15 2.58756 -0.00000 0.00000 -0.00002 -0.00002 2.58754 D16 0.53857 -0.00000 0.00000 -0.00002 -0.00002 0.53855 D17 1.47769 0.00000 0.00000 -0.00001 -0.00001 1.47768 D18 -0.66182 0.00000 0.00000 -0.00001 -0.00001 -0.66183 D19 -2.71081 0.00000 0.00000 -0.00001 -0.00001 -2.71082 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00128 D23 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D24 0.00679 -0.00000 0.00000 -0.00001 -0.00001 0.00678 D25 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00878 D27 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 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0.03222 0.00000 0.00000 -0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 -0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.376299D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995623 7.983383 6.705346 2 9 0 -2.015821 10.796396 2.824371 3 9 0 2.461904 9.478487 0.052737 4 8 0 1.049061 8.394237 4.505518 5 7 0 1.083588 11.158337 5.096603 6 7 0 2.107067 10.873409 5.928145 7 7 0 2.704448 12.485579 4.457012 8 7 0 -0.529293 7.361553 6.476196 9 7 0 3.815250 4.266441 11.913518 10 6 0 3.051371 11.696180 5.506346 11 6 0 1.457805 12.111879 4.225242 12 6 0 -0.144641 10.403717 5.144056 13 6 0 -0.084437 9.167521 4.203923 14 6 0 -1.387743 8.321471 4.371863 15 6 0 -1.376300 7.099209 3.446650 16 6 0 -1.519539 7.873713 5.799364 17 6 0 -2.201487 7.296344 8.061287 18 6 0 -0.888086 7.035864 7.764222 19 6 0 3.016505 4.738427 11.211703 20 6 0 0.111994 6.451376 8.664037 21 6 0 -0.089778 6.418172 10.052226 22 6 0 0.857426 5.854162 10.892027 23 6 0 2.034943 5.317660 10.349718 24 6 0 2.252420 5.352694 8.964999 25 6 0 1.295661 5.916000 8.134338 26 6 0 0.061835 9.644874 2.768031 27 6 0 1.202548 9.324512 2.032177 28 6 0 1.349007 9.801971 0.737666 29 6 0 0.392144 10.601092 0.127930 30 6 0 -0.751299 10.927088 0.851520 31 6 0 -0.895476 10.448480 2.144772 32 1 0 4.023665 11.731589 5.978947 33 1 0 0.798772 12.498482 3.461010 34 1 0 0.851648 7.943415 5.351499 35 1 0 -2.242825 8.955949 4.124740 36 1 0 -2.739601 7.103852 8.978919 37 1 0 -0.985788 6.852588 10.484246 38 1 0 0.697614 5.833791 11.965111 39 1 0 3.164681 4.936678 8.549748 40 1 0 1.455255 5.938352 7.061681 41 1 0 1.971916 8.707465 2.479582 42 1 0 0.541091 10.957472 -0.885620 43 1 0 -1.532120 11.548539 0.425905 44 1 0 -0.974358 11.057416 4.872951 45 1 0 -0.277746 10.078348 6.177000 46 1 0 -0.497673 6.482887 3.650285 47 1 0 -2.273080 6.493712 3.600655 48 1 0 -1.346264 7.412250 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892343 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622500 4.241477 4.795725 0.000000 5 N 5.413718 3.860100 5.492015 2.826804 0.000000 6 N 5.915550 5.161158 6.049143 3.047875 1.349132 7 N 7.603655 5.272551 5.338452 4.413812 2.190396 8 N 2.553814 5.229124 7.395235 2.727858 4.349739 9 N 9.344982 12.619599 13.025938 8.920143 10.071272 10 C 7.196429 5.803364 5.916712 3.989202 2.080706 11 C 6.559604 3.969762 5.035153 3.750532 1.344824 12 C 4.052622 3.006068 5.794105 2.422945 1.442306 13 C 4.016752 2.878653 4.879846 1.404900 2.474774 14 C 2.853896 2.985711 5.900281 2.441551 3.831518 15 C 3.744739 3.803341 5.649019 2.946299 5.024929 16 C 1.735412 4.199875 7.172928 2.922787 4.249575 17 C 1.715008 6.301597 9.520810 4.941145 5.873334 18 C 2.541795 6.309954 8.755332 4.027016 5.291358 19 C 8.184294 11.505243 12.136649 7.887249 9.074462 20 C 3.980050 7.583435 9.425495 4.684664 5.985487 21 C 4.700577 8.667201 10.764124 5.997312 6.957309 22 C 6.075184 9.887785 11.541242 6.875768 7.859539 23 C 6.759742 10.151654 11.114071 6.677721 7.912888 24 C 6.290350 9.249815 9.823159 5.530463 7.073623 25 C 4.973048 7.935989 8.908631 4.401227 6.062582 26 C 5.254621 2.376096 3.627787 2.357450 2.959188 27 C 6.423533 3.626557 2.351142 2.646958 3.573202 28 C 7.602386 4.082314 1.346221 4.033410 4.572801 29 C 7.848042 3.620391 2.355802 4.946214 5.047408 30 C 6.926013 2.346963 3.614025 4.796700 4.630444 31 C 5.593403 1.355755 4.073021 3.684327 3.624072 32 H 7.990438 6.877597 6.529589 4.707142 3.122692 33 H 6.731216 3.350275 4.847958 4.242460 2.133606 34 H 4.078724 4.769513 5.746846 0.978721 3.233340 35 H 2.858691 2.264892 6.244095 3.361104 4.106099 36 H 2.451174 7.213681 10.600531 6.002529 6.791759 37 H 4.426988 8.676882 11.295942 6.500959 7.200589 38 H 6.776863 10.749107 12.581780 7.894614 8.699205 39 H 7.115728 9.692979 9.660286 5.725938 7.413785 40 H 4.911154 7.321458 7.916513 3.567959 5.589982 41 H 6.561845 4.514926 2.593094 2.248153 3.693873 42 H 8.886862 4.508634 2.599507 5.991042 6.010129 43 H 7.367737 2.559751 4.514045 5.766746 5.367458 44 H 4.110092 2.312889 6.126613 3.364782 2.072522 45 H 3.472014 3.844037 6.735882 2.718547 2.046182 46 H 4.221924 4.646856 5.538507 2.603280 5.143156 47 H 3.518564 4.379713 6.626966 3.932861 5.938333 48 H 4.645931 3.475780 4.927472 3.337081 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425369 6.386691 0.000000 9 N 9.077147 11.152918 7.617035 0.000000 10 C 1.321581 1.358163 5.705327 9.840548 0.000000 11 C 2.203459 1.321926 5.619693 11.234680 2.086501 12 C 2.430143 3.594925 3.343250 9.958540 3.466440 13 C 3.268897 4.341825 2.936434 9.933075 4.233641 14 C 4.598706 5.838927 2.467103 10.019529 5.690470 15 C 5.704056 6.832739 3.156644 10.327857 6.706621 16 C 4.708188 6.396348 1.304223 8.880048 5.965763 17 C 5.992439 7.999197 2.304994 7.760226 7.312920 18 C 5.202776 7.317331 1.376160 6.856218 6.506602 19 C 8.147458 10.283073 6.471359 1.163318 8.997924 20 C 5.569542 7.799453 2.454855 5.389543 6.791091 21 C 6.456261 8.713641 3.724396 4.831521 7.641284 22 C 7.169000 9.423194 4.867728 3.508992 8.243065 23 C 7.100835 9.303293 5.075133 2.592301 8.073221 24 C 6.302532 8.450108 4.238818 3.509436 7.269142 25 C 5.486490 7.659423 2.858236 4.832347 6.587817 26 C 3.959620 4.231508 4.394710 11.254136 4.543517 27 C 4.289033 4.257684 5.157692 11.403998 4.594867 28 C 5.353850 4.782521 6.512632 12.713147 5.406142 29 C 6.054553 5.257280 7.186386 13.811066 6.099021 30 C 5.826256 5.231697 6.663281 13.696181 6.059637 31 C 4.848685 4.738743 5.331459 12.483467 5.332405 32 H 2.100572 2.150610 6.330395 9.538920 1.081648 33 H 3.230984 2.150299 6.102716 12.178281 3.146632 34 H 3.239361 4.986404 1.873635 8.084749 4.352700 35 H 5.084337 6.086394 3.317776 10.925054 6.119331 36 H 6.856163 8.890910 3.348953 7.721971 8.166002 37 H 6.818417 9.037476 4.065943 5.637458 8.033587 38 H 7.989322 10.229624 5.828168 3.489828 9.034569 39 H 6.575419 8.599315 4.881094 3.491046 7.413907 40 H 5.105345 7.156183 2.511318 5.648467 6.174077 41 H 4.074575 4.326774 4.903106 10.588659 4.388500 42 H 6.991906 5.963132 8.262730 14.809049 6.906839 43 H 6.631299 5.922531 7.425802 14.614669 6.844053 44 H 3.262281 3.968157 4.053133 10.891614 4.125010 45 H 2.526140 4.200785 2.744772 9.134468 3.761672 46 H 5.590171 6.851036 2.959532 9.580968 6.574124 47 H 6.616997 7.836556 3.473137 10.541925 7.684212 48 H 6.029482 6.810230 4.157809 11.271601 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741923 2.545061 1.562885 0.000000 15 C 5.810784 3.913815 2.553485 1.532995 0.000000 16 C 5.413362 2.953082 2.505770 1.501871 2.481056 17 C 7.162055 4.732507 4.781470 3.914705 4.691980 18 C 6.617667 4.331330 4.226765 3.662041 4.345549 19 C 10.276574 8.882832 8.851084 8.889264 9.228547 20 C 7.318155 5.298786 5.225767 4.916220 5.464049 21 C 8.292591 6.322794 6.462321 6.129746 6.764066 22 C 9.163269 7.398768 7.523043 7.323997 7.872313 23 C 9.165353 7.597202 7.555395 7.514813 7.903344 24 C 8.293570 6.771879 6.533119 6.569728 6.831552 25 C 7.327772 5.581744 5.284431 5.209910 5.523928 26 C 3.187210 2.502792 1.520213 2.534748 3.001527 27 C 3.555855 3.558566 2.529320 3.631780 3.688247 28 C 4.184578 4.691412 3.804238 4.784252 4.697958 29 C 4.495117 5.048625 4.346950 5.135722 5.138529 30 C 4.203078 4.366670 3.844397 4.425733 4.666688 31 C 3.554319 3.092161 2.557097 3.118723 3.625423 32 H 3.131093 4.453658 5.157680 6.595071 7.551894 33 H 1.080665 2.847931 3.525235 4.801867 5.820936 34 H 4.360272 2.662463 1.921359 2.473355 3.050392 35 H 4.864633 2.745435 2.170177 1.093068 2.158276 36 H 8.080594 5.685869 5.840309 4.953290 5.697772 37 H 8.532668 6.468051 6.753799 6.299239 7.052736 38 H 9.994892 8.253510 8.483007 8.258007 8.858137 39 H 8.549754 7.241469 6.880625 7.045290 7.165101 40 H 6.793955 5.116291 4.578751 4.582249 4.736427 41 H 3.860268 3.802171 2.722791 3.875181 3.838263 42 H 5.319204 6.093756 5.431267 6.189510 6.109922 43 H 4.867439 5.049422 4.694513 5.099549 5.380122 44 H 2.728889 1.090528 2.193459 2.812005 4.226499 45 H 3.310097 1.091126 2.181744 2.752677 4.187709 46 H 5.986654 4.210570 2.772100 2.166400 1.092386 47 H 6.772991 4.711739 3.507612 2.172392 1.092959 48 H 5.769031 4.233669 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202886 6.705507 27 C 4.868909 7.214644 6.516517 10.420475 7.309294 28 C 6.129235 8.515844 7.875812 11.752679 8.693908 29 C 6.577103 8.976995 8.524247 12.810469 9.495459 30 C 5.864678 8.201590 7.933837 12.642359 9.045036 31 C 4.513859 6.829845 6.574513 11.406908 7.713148 32 H 6.755928 7.922124 7.025834 8.792066 7.098699 33 H 5.677231 7.564809 7.155650 11.189729 8.006912 34 H 2.414119 4.133193 3.109913 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163159 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889412 7.110836 6.237089 9.648541 6.840813 42 H 7.644918 10.048520 9.604235 13.825680 10.568111 43 H 6.509882 8.765174 8.638860 13.542564 9.826036 44 H 3.360272 5.081042 4.953764 9.799816 6.063670 45 H 2.558334 3.871804 3.485470 8.044568 4.414994 46 H 2.756293 4.798087 4.169255 8.518664 5.050782 47 H 2.703063 4.532834 4.421247 9.433386 5.597160 48 H 3.435157 5.726934 5.397136 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968318 9.000098 8.949855 7.850088 6.650118 27 C 8.627752 9.521521 9.269802 8.058634 6.990207 28 C 10.014051 10.905865 10.628786 9.396873 8.355499 29 C 10.780571 11.773513 11.623183 10.445099 9.320354 30 C 10.267469 11.363729 11.377371 10.291974 9.074165 31 C 8.911811 10.034685 10.111074 9.076992 7.824280 32 H 7.857762 8.289003 8.012311 7.262515 6.775603 33 H 9.011316 9.968472 10.027294 9.136152 8.088013 34 H 5.030853 5.921356 5.768619 4.661693 3.471563 35 H 6.797868 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175352 8.952801 8.569351 7.307106 6.342386 42 H 11.859162 12.839658 12.659854 11.461976 10.360765 43 H 11.003048 12.152183 12.248667 11.208361 9.956996 44 H 7.009277 8.164469 8.485026 7.726630 6.497983 45 H 5.333817 6.431473 6.739752 6.042060 4.861268 46 H 6.415249 7.394215 7.256328 6.089872 4.862524 47 H 6.811408 7.960728 8.092713 7.110433 5.798616 48 H 7.818391 8.910810 8.889418 7.764967 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510033 5.415692 6.192597 6.978566 7.052518 33 H 3.027602 3.504095 3.871761 3.856794 3.417811 34 H 3.192659 3.612265 4.998905 5.878781 5.632189 35 H 2.761654 4.047870 5.008920 5.062020 4.101707 36 H 7.271861 8.290301 9.587221 10.018908 9.199189 37 H 8.272505 9.073957 10.447294 11.099696 10.461641 38 H 9.975713 10.540554 11.925867 12.764769 12.310683 39 H 8.076077 8.098258 9.380639 10.521387 10.511072 40 H 5.840835 6.068430 7.411613 8.423078 8.265740 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906603 4.958910 4.029720 45 H 3.453155 4.465322 5.684106 6.108458 5.413441 46 H 3.330103 3.685629 4.786428 5.491664 5.258168 47 H 4.009354 4.749057 5.679859 6.002817 5.434003 48 H 2.665142 3.207539 3.967090 4.283920 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367513 0.000000 33 H 2.967401 4.162700 0.000000 34 H 4.428419 4.980527 4.932076 0.000000 35 H 2.821927 7.100082 4.716077 3.479357 0.000000 36 H 7.828978 8.726829 8.489372 5.173017 5.219205 37 H 9.082149 8.318473 9.186219 5.559781 6.815247 38 H 10.966876 9.037743 10.805003 6.943638 8.936749 39 H 9.374891 7.315579 9.416670 4.961793 8.060792 40 H 7.074121 6.428891 7.512064 2.703579 5.604222 41 H 3.371227 5.059699 4.087943 3.175953 4.531262 42 H 3.392060 7.736270 4.618907 6.934165 6.071243 43 H 2.137743 7.857260 3.943008 6.552919 4.572527 44 H 2.796424 5.163137 2.685934 3.641471 2.566124 45 H 4.096029 4.612436 3.793750 2.552434 3.055010 46 H 4.260370 7.308492 6.156621 2.616857 3.063772 47 H 4.433687 8.528812 6.746335 3.864068 2.517577 48 H 3.080085 7.765529 5.621138 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324867 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304076 4.963808 4.307661 0.000000 40 H 4.757205 4.302147 4.962719 2.477869 0.000000 41 H 8.186045 8.732882 9.992853 7.244891 5.378713 42 H 11.087040 12.184223 13.835386 11.496059 9.443879 43 H 9.714283 11.113985 13.068410 11.479263 9.188695 44 H 5.967053 7.011943 8.965517 8.253116 6.074403 45 H 4.770651 5.427635 7.243606 6.626992 4.574442 46 H 5.814308 6.861338 8.425342 6.309386 3.968384 47 H 5.432829 7.012114 8.900823 7.515792 5.117383 48 H 6.732152 8.111852 9.907824 8.018696 5.635106 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955478 4.508716 0.000000 45 H 4.539956 7.164074 6.067125 1.773242 0.000000 46 H 3.523942 6.455647 6.093237 4.759040 4.400000 47 H 4.917062 6.926138 6.014926 4.912516 4.844433 48 H 3.562903 5.188874 4.586886 4.420661 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8968580169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8424545982 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000008 -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 3.66D-15 for 1843. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2252 852. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1843. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2392 71. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000212 -0.000003058 -0.000001876 2 9 -0.000000363 -0.000001641 -0.000000879 3 9 0.000002244 0.000002682 0.000001242 4 8 0.000000656 0.000000701 0.000000403 5 7 -0.000002331 0.000001378 0.000001132 6 7 -0.000001898 0.000000973 0.000001027 7 7 -0.000003028 0.000002552 0.000002278 8 7 0.000000333 -0.000000854 -0.000000732 9 7 0.000000098 0.000001888 0.000001182 10 6 -0.000002703 0.000002263 0.000002066 11 6 -0.000002152 0.000000489 0.000000726 12 6 -0.000001557 -0.000000481 0.000000049 13 6 0.000000267 -0.000000007 -0.000000258 14 6 0.000000730 -0.000001293 -0.000000919 15 6 0.000002345 -0.000000999 -0.000001073 16 6 0.000000422 -0.000001676 -0.000001160 17 6 -0.000000455 -0.000002472 -0.000001667 18 6 0.000000034 -0.000001492 -0.000000834 19 6 -0.000000053 0.000001390 0.000000709 20 6 0.000000031 -0.000000714 -0.000000406 21 6 -0.000000731 -0.000001098 -0.000000641 22 6 -0.000000421 -0.000000568 -0.000000232 23 6 0.000000006 0.000000647 0.000000491 24 6 0.000000753 0.000001029 0.000000661 25 6 0.000000802 0.000000338 0.000000107 26 6 0.000000391 0.000000305 0.000000057 27 6 0.000001303 0.000001316 0.000000501 28 6 0.000001300 0.000001650 0.000000959 29 6 0.000001184 0.000000950 0.000000298 30 6 0.000000547 -0.000000179 -0.000000221 31 6 0.000000031 -0.000000480 -0.000000216 32 1 -0.000002996 0.000003078 0.000002541 33 1 -0.000002274 0.000000723 0.000000942 34 1 0.000000624 0.000000349 0.000000329 35 1 0.000000320 -0.000001908 -0.000001357 36 1 -0.000000659 -0.000003187 -0.000001885 37 1 -0.000001324 -0.000001924 -0.000000992 38 1 -0.000001263 -0.000000744 -0.000000274 39 1 0.000001320 0.000001879 0.000000945 40 1 0.000001297 0.000000679 0.000000154 41 1 0.000001445 0.000001897 0.000000895 42 1 0.000001373 0.000001229 0.000000530 43 1 0.000000159 -0.000000750 -0.000000515 44 1 -0.000001892 -0.000000997 -0.000000392 45 1 -0.000001729 -0.000000603 -0.000000022 46 1 0.000002704 -0.000000416 -0.000000802 47 1 0.000002714 -0.000001928 -0.000001764 48 1 0.000002608 -0.000000917 -0.000001104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003187 RMS 0.000001358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000076 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 17 41 DE= 2.27D-11 DEPred=-1.38D-11 R=-1.65D+00 Trust test=-1.65D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00250 0.00293 0.00350 0.00490 0.00647 Eigenvalues --- 0.00874 0.00958 0.01467 0.01557 0.01655 Eigenvalues --- 0.01808 0.01897 0.02043 0.02064 0.02124 Eigenvalues --- 0.02136 0.02153 0.02170 0.02179 0.02191 Eigenvalues --- 0.02197 0.02205 0.02216 0.02223 0.02231 Eigenvalues --- 0.02235 0.02240 0.02249 0.02289 0.02439 Eigenvalues --- 0.02484 0.02531 0.03211 0.03329 0.04695 Eigenvalues --- 0.04760 0.04899 0.05216 0.05468 0.05549 Eigenvalues --- 0.05637 0.06017 0.06411 0.06706 0.07201 Eigenvalues --- 0.07286 0.08440 0.08485 0.09340 0.12581 Eigenvalues --- 0.14944 0.15663 0.15696 0.15897 0.15980 Eigenvalues --- 0.15998 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16016 0.16096 0.16140 0.16860 0.18387 Eigenvalues --- 0.19216 0.20532 0.21097 0.22003 0.22097 Eigenvalues --- 0.22658 0.22951 0.23404 0.23652 0.23950 Eigenvalues --- 0.24280 0.24740 0.24932 0.24970 0.25006 Eigenvalues --- 0.25191 0.25583 0.25786 0.25993 0.26905 Eigenvalues --- 0.27438 0.28887 0.29667 0.30154 0.30525 Eigenvalues --- 0.31691 0.33413 0.34383 0.34468 0.34545 Eigenvalues --- 0.34615 0.34742 0.34904 0.34956 0.35297 Eigenvalues --- 0.35360 0.35387 0.35423 0.35432 0.35447 Eigenvalues --- 0.35673 0.35923 0.35947 0.36512 0.37041 Eigenvalues --- 0.40602 0.41286 0.41857 0.42156 0.42318 Eigenvalues --- 0.42829 0.43696 0.45375 0.46242 0.46487 Eigenvalues --- 0.46804 0.46931 0.47146 0.47262 0.47651 Eigenvalues --- 0.47815 0.48301 0.49619 0.50055 0.52263 Eigenvalues --- 0.52530 0.54138 0.54469 0.55962 0.59350 Eigenvalues --- 0.63894 0.67550 1.25774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.19967896D-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= 2.49891142D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24090 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 -0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 -0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 -0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 -0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.020796D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995616 7.983398 6.705349 2 9 0 -2.015820 10.796383 2.824372 3 9 0 2.461919 9.478505 0.052746 4 8 0 1.049066 8.394233 4.505522 5 7 0 1.083580 11.158342 5.096597 6 7 0 2.107073 10.873413 5.928122 7 7 0 2.704416 12.485613 4.457007 8 7 0 -0.529292 7.361544 6.476195 9 7 0 3.815239 4.266418 11.913516 10 6 0 3.051361 11.696203 5.506325 11 6 0 1.457777 12.111897 4.225241 12 6 0 -0.144642 10.403712 5.144056 13 6 0 -0.084432 9.167515 4.203925 14 6 0 -1.387738 8.321464 4.371861 15 6 0 -1.376290 7.099201 3.446650 16 6 0 -1.519536 7.873710 5.799363 17 6 0 -2.201481 7.296360 8.061292 18 6 0 -0.888084 7.035866 7.764223 19 6 0 3.016496 4.738408 11.211701 20 6 0 0.111994 6.451374 8.664038 21 6 0 -0.089764 6.418198 10.052230 22 6 0 0.857437 5.854183 10.892030 23 6 0 2.034937 5.317647 10.349717 24 6 0 2.252399 5.352652 8.964996 25 6 0 1.295643 5.915964 8.134335 26 6 0 0.061841 9.644871 2.768034 27 6 0 1.202558 9.324517 2.032182 28 6 0 1.349018 9.801981 0.737673 29 6 0 0.392152 10.601098 0.127936 30 6 0 -0.751294 10.927086 0.851524 31 6 0 -0.895473 10.448474 2.144774 32 1 0 4.023660 11.731620 5.978917 33 1 0 0.798731 12.498501 3.461021 34 1 0 0.851653 7.943409 5.351502 35 1 0 -2.242820 8.955941 4.124735 36 1 0 -2.739593 7.103877 8.978927 37 1 0 -0.985760 6.852642 10.484252 38 1 0 0.697637 5.833835 11.965117 39 1 0 3.164647 4.936608 8.549743 40 1 0 1.455226 5.938295 7.061676 41 1 0 1.971929 8.707474 2.479587 42 1 0 0.541100 10.957482 -0.885613 43 1 0 -1.532118 11.548534 0.425909 44 1 0 -0.974366 11.057404 4.872953 45 1 0 -0.277742 10.078344 6.177002 46 1 0 -0.497663 6.482879 3.650289 47 1 0 -2.273070 6.493703 3.600653 48 1 0 -1.346250 7.412240 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892327 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622496 4.241475 4.795729 0.000000 5 N 5.413704 3.860091 5.492004 2.826811 0.000000 6 N 5.915548 5.161148 6.049109 3.047869 1.349132 7 N 7.603641 5.272535 5.338447 4.413834 2.190396 8 N 2.553814 5.229120 7.395239 2.727859 4.349750 9 N 9.344981 12.619597 13.025943 8.920142 10.071294 10 C 7.196424 5.803350 5.916684 3.989211 2.080706 11 C 6.559585 3.969747 5.035153 3.750550 1.344824 12 C 4.052605 3.006066 5.794101 2.422946 1.442306 13 C 4.016746 2.878651 4.879847 1.404900 2.474774 14 C 2.853897 2.985705 5.900284 2.441551 3.831518 15 C 3.744748 3.803338 5.649028 2.946298 5.024929 16 C 1.735412 4.199867 7.172932 2.922787 4.249576 17 C 1.715008 6.301584 9.520812 4.941142 5.873325 18 C 2.541795 6.309945 8.755335 4.027014 5.291361 19 C 8.184293 11.505240 12.136654 7.887248 9.074482 20 C 3.980050 7.583429 9.425498 4.684662 5.985496 21 C 4.700578 8.667186 10.764118 5.997300 6.957298 22 C 6.075185 9.887773 11.541237 6.875758 7.859535 23 C 6.759742 10.151650 11.114075 6.677720 7.912906 24 C 6.290349 9.249820 9.823175 5.530473 7.073662 25 C 4.973046 7.935993 8.908646 4.401239 6.062619 26 C 5.254616 2.376095 3.627787 2.357451 2.959181 27 C 6.423532 3.626557 2.351142 2.646961 3.573193 28 C 7.602385 4.082313 1.346221 4.033413 4.572789 29 C 7.848038 3.620392 2.355802 4.946216 5.047394 30 C 6.926005 2.346963 3.614025 4.796701 4.630430 31 C 5.593394 1.355755 4.073021 3.684327 3.624061 32 H 7.990438 6.877582 6.529553 4.707149 3.122692 33 H 6.731188 3.350258 4.847979 4.242483 2.133606 34 H 4.078722 4.769512 5.746850 0.978721 3.233351 35 H 2.858691 2.264884 6.244096 3.361105 4.106096 36 H 2.451175 7.213667 10.600532 6.002525 6.791746 37 H 4.426989 8.676858 11.295927 6.500940 7.200558 38 H 6.776864 10.749090 12.581768 7.894599 8.699189 39 H 7.115726 9.692991 9.660311 5.725956 7.413840 40 H 4.911151 7.321470 7.916541 3.567985 5.590040 41 H 6.561848 4.514926 2.593094 2.248157 3.693868 42 H 8.886858 4.508634 2.599507 5.991045 6.010114 43 H 7.367727 2.559751 4.514045 5.766747 5.367444 44 H 4.110066 2.312886 6.126611 3.364782 2.072521 45 H 3.472001 3.844037 6.735878 2.718545 2.046183 46 H 4.221933 4.646854 5.538521 2.603280 5.143159 47 H 3.518580 4.379708 6.626976 3.932860 5.938334 48 H 4.645940 3.475780 4.927480 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425385 6.386711 0.000000 9 N 9.077178 11.152965 7.617034 0.000000 10 C 1.321581 1.358163 5.705349 9.840596 0.000000 11 C 2.203459 1.321926 5.619706 11.234711 2.086501 12 C 2.430144 3.594925 3.343252 9.958545 3.466441 13 C 3.268890 4.341831 2.936434 9.933076 4.233640 14 C 4.598706 5.838931 2.467102 10.019527 5.690472 15 C 5.704051 6.832746 3.156639 10.327848 6.706623 16 C 4.708194 6.396354 1.304223 8.880047 5.965772 17 C 5.992442 7.999190 2.304994 7.760225 7.312922 18 C 5.202789 7.317342 1.376159 6.856217 6.506618 19 C 8.147488 10.283117 6.471358 1.163318 8.997970 20 C 5.569561 7.799475 2.454855 5.389542 6.791117 21 C 6.456261 8.713638 3.724394 4.831521 7.641287 22 C 7.169006 9.423201 4.867726 3.508992 8.243077 23 C 7.100863 9.303332 5.075132 2.592301 8.073262 24 C 6.302582 8.450173 4.238819 3.509436 7.269209 25 C 5.486538 7.659483 2.858238 4.832346 6.587879 26 C 3.959602 4.231506 4.394711 11.254137 4.543504 27 C 4.289006 4.257685 5.157696 11.404001 4.594849 28 C 5.353819 4.782513 6.512636 12.713150 5.406117 29 C 6.054525 5.257263 7.186388 13.811068 6.098993 30 C 5.826233 5.231677 6.663280 13.696181 6.059612 31 C 4.848667 4.738729 5.331457 12.483467 5.332387 32 H 2.100572 2.150610 6.330420 9.538980 1.081648 33 H 3.230983 2.150300 6.102725 12.178308 3.146632 34 H 3.239367 4.986429 1.873636 8.084747 4.352718 35 H 5.084336 6.086390 3.317777 10.925054 6.119329 36 H 6.856164 8.890899 3.348953 7.721969 8.166001 37 H 6.818397 9.037447 4.065939 5.637459 8.033567 38 H 7.989316 10.229616 5.828166 3.489828 9.034566 39 H 6.575486 8.599405 4.881096 3.491045 7.413997 40 H 5.105413 7.156267 2.511322 5.648467 6.174162 41 H 4.074549 4.326784 4.903112 10.588662 4.388487 42 H 6.991875 5.963112 8.262731 14.809052 6.906808 43 H 6.631278 5.922507 7.425800 14.614669 6.844028 44 H 3.262284 3.968152 4.053129 10.891618 4.125009 45 H 2.526147 4.200785 2.744776 9.134472 3.761676 46 H 5.590166 6.851052 2.959526 9.580957 6.574130 47 H 6.616996 7.836562 3.473133 10.541916 7.684215 48 H 6.029471 6.810234 4.157804 11.271591 6.880559 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323890 1.554237 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810788 3.913813 2.553485 1.532995 0.000000 16 C 5.413362 2.953078 2.505769 1.501871 2.481056 17 C 7.162042 4.732493 4.781464 3.914705 4.691986 18 C 6.617670 4.331324 4.226762 3.662040 4.345549 19 C 10.276603 8.882836 8.851084 8.889262 9.228539 20 C 7.318167 5.298784 5.225765 4.916219 5.464046 21 C 8.292580 6.322776 6.462310 6.129742 6.764066 22 C 9.163267 7.398755 7.523034 7.323994 7.872311 23 C 9.165378 7.597206 7.555394 7.514811 7.903337 24 C 8.293618 6.771898 6.533129 6.569728 6.831542 25 C 7.327816 5.581763 5.284442 5.209911 5.523918 26 C 3.187210 2.502790 1.520213 2.534748 3.001530 27 C 3.555858 3.558563 2.529321 3.631783 3.688254 28 C 4.184576 4.691409 3.804238 4.784254 4.697966 29 C 4.495106 5.048621 4.346950 5.135722 5.138535 30 C 4.203063 4.366667 3.844396 4.425732 4.666691 31 C 3.554308 3.092158 2.557097 3.118720 3.625424 32 H 3.131093 4.453658 5.157679 6.595075 7.551896 33 H 1.080665 2.847929 3.525244 4.801866 5.820942 34 H 4.360291 2.662466 1.921360 2.473356 3.050389 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080576 5.685852 5.840302 4.953290 5.697780 37 H 8.532634 6.468019 6.753780 6.299233 7.052740 38 H 9.994876 8.253489 8.482993 8.258003 8.858137 39 H 8.549824 7.241500 6.880642 7.045292 7.165087 40 H 6.794022 5.116326 4.578772 4.582252 4.736412 41 H 3.860279 3.802169 2.722792 3.875185 3.838270 42 H 5.319192 6.093752 5.431267 6.189511 6.109928 43 H 4.867420 5.049418 4.694512 5.099546 5.380123 44 H 2.728883 1.090528 2.193458 2.811999 4.226494 45 H 3.310096 1.091126 2.181745 2.752681 4.187710 46 H 5.986665 4.210569 2.772101 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769032 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226224 0.000000 21 C 4.716952 3.032219 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451260 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451290 2.424686 25 C 4.148506 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217453 5.715871 10.202886 6.705506 27 C 4.868911 7.214644 6.516519 10.420478 7.309296 28 C 6.129237 8.515843 7.875813 11.752682 8.693910 29 C 6.577103 8.976991 8.524246 12.810471 9.495459 30 C 5.864675 8.201583 7.933834 12.642359 9.045034 31 C 4.513855 6.829837 6.574509 11.406907 7.713145 32 H 6.755940 7.922133 7.025856 8.792123 7.098733 33 H 5.677226 7.564789 7.155647 11.189753 8.006918 34 H 2.414120 4.133190 3.109911 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611602 2.942187 37 H 4.824487 2.746925 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409025 39 H 6.175170 5.882376 4.631258 2.673435 3.409732 40 H 3.766759 4.026795 2.681293 4.593474 2.152925 41 H 4.889417 7.110838 6.237092 9.648545 6.840817 42 H 7.644918 10.048516 9.604234 13.825682 10.568111 43 H 6.509877 8.765165 8.638855 13.542564 9.826033 44 H 3.360261 5.081021 4.953752 9.799818 6.063664 45 H 2.558334 3.871790 3.485465 8.044571 4.414992 46 H 2.756293 4.798093 4.169253 8.518653 5.050777 47 H 2.703065 4.532846 4.421250 9.433378 5.597159 48 H 3.435157 5.726939 5.397136 10.189862 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968307 9.000089 8.949855 7.850098 6.650129 27 C 8.627744 9.521515 9.269804 8.058647 6.990220 28 C 10.014043 10.905858 10.628788 9.396887 8.355513 29 C 10.780561 11.773505 11.623185 10.445111 9.320365 30 C 10.267457 11.363719 11.377371 10.291983 9.074174 31 C 8.911798 10.034675 10.111073 9.077000 7.824288 32 H 7.857772 8.289023 8.012363 7.262594 6.775674 33 H 9.011301 9.968465 10.027313 9.136195 8.088052 34 H 5.030843 5.921347 5.768618 4.661701 3.471574 35 H 6.797866 8.064042 8.383722 7.524548 6.151348 36 H 2.940022 4.261493 5.278809 5.290272 4.290409 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175345 8.952795 8.569355 7.307121 6.342402 42 H 11.859152 12.839650 12.659855 11.461988 10.360777 43 H 11.003035 12.152173 12.248666 11.208369 9.957004 44 H 7.009256 8.164454 8.485026 7.726644 6.497997 45 H 5.333798 6.431459 6.739754 6.042077 4.861286 46 H 6.415248 7.394211 7.256319 6.089857 4.862511 47 H 6.811415 7.960731 8.092707 7.110418 5.798601 48 H 7.818390 8.910807 8.889410 7.764956 6.488747 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396667 2.382790 2.726834 2.397688 1.386489 32 H 5.510018 5.415669 6.192565 6.978532 7.052490 33 H 3.027613 3.504116 3.871777 3.856799 3.417806 34 H 3.192661 3.612268 4.998908 5.878783 5.632190 35 H 2.761653 4.047871 5.008919 5.062018 4.101703 36 H 7.271855 8.290300 9.587219 10.018903 9.199181 37 H 8.272487 9.073940 10.447277 11.099678 10.461621 38 H 9.975699 10.540541 11.925854 12.764755 12.310668 39 H 8.076095 8.098280 9.380661 10.521407 10.511089 40 H 5.840856 6.068456 7.411638 8.423100 8.265758 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976415 4.906601 4.958908 4.029718 45 H 3.453155 4.465319 5.684103 6.108455 5.413439 46 H 3.330107 3.685639 4.786439 5.491673 5.258174 47 H 4.009355 4.749064 5.679866 6.002822 5.434004 48 H 2.665144 3.207544 3.967096 4.283927 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367494 0.000000 33 H 2.967397 4.162700 0.000000 34 H 4.428420 4.980544 4.932097 0.000000 35 H 2.821923 7.100081 4.716067 3.479359 0.000000 36 H 7.828969 8.726835 8.489346 5.173014 5.219205 37 H 9.082128 8.318458 9.186180 5.559764 6.815242 38 H 10.966861 9.037748 10.804982 6.943625 8.936746 39 H 9.374906 7.315684 9.416733 4.961808 8.060796 40 H 7.074138 6.428984 7.512124 2.703605 5.604226 41 H 3.371227 5.059681 4.087969 3.175957 4.531264 42 H 3.392060 7.736232 4.618911 6.934167 6.071241 43 H 2.137743 7.857232 3.942994 6.552919 4.572521 44 H 2.796422 5.163137 2.685923 3.641472 2.566117 45 H 4.096028 4.612441 3.793746 2.552436 3.055016 46 H 4.260372 7.308498 6.156636 2.616854 3.063773 47 H 4.433686 8.528817 6.746337 3.864067 2.517577 48 H 3.080087 7.765524 5.621145 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324877 0.000000 38 H 4.727038 2.462672 0.000000 39 H 6.304071 4.963808 4.307660 0.000000 40 H 4.757198 4.302147 4.962720 2.477870 0.000000 41 H 8.186047 8.732867 9.992842 7.244915 5.378742 42 H 11.087036 12.184204 13.835372 11.496080 9.443901 43 H 9.714272 11.113963 13.068394 11.479279 9.188711 44 H 5.967028 7.011906 8.965493 8.253142 6.074430 45 H 4.770634 5.427600 7.243583 6.627019 4.574476 46 H 5.814316 6.861341 8.425340 6.309367 3.968363 47 H 5.432844 7.012128 8.900831 7.515770 5.117358 48 H 6.732160 8.111853 9.907823 8.018682 5.635093 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955476 4.508713 0.000000 45 H 4.539953 7.164071 6.067123 1.773242 0.000000 46 H 3.523953 6.455657 6.093241 4.759036 4.400000 47 H 4.917070 6.926143 6.014925 4.912509 4.844436 48 H 3.562908 5.188881 4.586889 4.420658 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970731897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426697313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000010 0.000007 -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 3.77D-15 for 373. 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 3.77D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2255 855. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000295 -0.000002997 -0.000001857 2 9 -0.000000521 -0.000001490 -0.000000997 3 9 0.000002175 0.000002679 0.000001285 4 8 0.000000623 0.000000791 0.000000240 5 7 -0.000001888 0.000000477 0.000000643 6 7 -0.000002391 0.000001767 0.000001583 7 7 -0.000002573 0.000001975 0.000001673 8 7 0.000000320 -0.000000831 -0.000000714 9 7 0.000000075 0.000001905 0.000001167 10 6 -0.000002733 0.000002182 0.000002034 11 6 -0.000002673 0.000001421 0.000001578 12 6 -0.000001304 -0.000000429 -0.000000034 13 6 -0.000000026 -0.000000089 -0.000000127 14 6 0.000000757 -0.000001339 -0.000000968 15 6 0.000002302 -0.000001082 -0.000001133 16 6 0.000000610 -0.000001743 -0.000001079 17 6 -0.000000377 -0.000002601 -0.000001604 18 6 0.000000067 -0.000001411 -0.000000895 19 6 0.000000179 0.000001250 0.000000917 20 6 0.000000001 -0.000000714 -0.000000505 21 6 -0.000000725 -0.000001121 -0.000000613 22 6 -0.000000740 -0.000000444 -0.000000156 23 6 0.000000052 0.000000641 0.000000384 24 6 0.000000778 0.000001072 0.000000472 25 6 0.000000715 0.000000405 0.000000094 26 6 0.000000606 0.000000101 0.000000096 27 6 0.000001165 0.000001283 0.000000664 28 6 0.000001391 0.000001672 0.000000807 29 6 0.000001178 0.000000922 0.000000363 30 6 0.000000462 -0.000000156 -0.000000173 31 6 0.000000152 -0.000000488 -0.000000374 32 1 -0.000002967 0.000003042 0.000002529 33 1 -0.000002284 0.000000774 0.000000897 34 1 0.000000521 0.000000463 0.000000159 35 1 0.000000371 -0.000002003 -0.000001302 36 1 -0.000000730 -0.000003191 -0.000001899 37 1 -0.000001322 -0.000001974 -0.000000984 38 1 -0.000001267 -0.000000781 -0.000000236 39 1 0.000001372 0.000001898 0.000000942 40 1 0.000001330 0.000000695 0.000000191 41 1 0.000001478 0.000001863 0.000000927 42 1 0.000001379 0.000001223 0.000000524 43 1 0.000000175 -0.000000749 -0.000000518 44 1 -0.000001790 -0.000001000 -0.000000255 45 1 -0.000001668 -0.000000623 -0.000000095 46 1 0.000002711 -0.000000406 -0.000000788 47 1 0.000002724 -0.000001916 -0.000001759 48 1 0.000002605 -0.000000920 -0.000001103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003191 RMS 0.000001355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000060 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 17 42 DE= 2.82D-11 DEPred=-2.02D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00235 0.00287 0.00341 0.00456 0.00705 Eigenvalues --- 0.00866 0.00954 0.01445 0.01564 0.01655 Eigenvalues --- 0.01809 0.01896 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02155 0.02170 0.02179 0.02191 Eigenvalues --- 0.02197 0.02206 0.02216 0.02224 0.02230 Eigenvalues --- 0.02235 0.02240 0.02248 0.02289 0.02446 Eigenvalues --- 0.02482 0.02534 0.03184 0.03430 0.04696 Eigenvalues --- 0.04773 0.04890 0.05218 0.05491 0.05556 Eigenvalues --- 0.05637 0.06018 0.06412 0.06728 0.07231 Eigenvalues --- 0.07324 0.08457 0.08479 0.09381 0.12621 Eigenvalues --- 0.15170 0.15671 0.15697 0.15899 0.15980 Eigenvalues --- 0.15998 0.16000 0.16002 0.16006 0.16013 Eigenvalues --- 0.16017 0.16093 0.16147 0.16918 0.18390 Eigenvalues --- 0.19242 0.20474 0.21127 0.22009 0.22082 Eigenvalues --- 0.22625 0.22951 0.23406 0.23660 0.23955 Eigenvalues --- 0.24276 0.24740 0.24928 0.24968 0.25006 Eigenvalues --- 0.25196 0.25575 0.25791 0.26003 0.26911 Eigenvalues --- 0.27779 0.28879 0.29715 0.30161 0.30532 Eigenvalues --- 0.31805 0.33409 0.34374 0.34467 0.34531 Eigenvalues --- 0.34614 0.34744 0.34906 0.34980 0.35298 Eigenvalues --- 0.35361 0.35387 0.35416 0.35433 0.35447 Eigenvalues --- 0.35675 0.35922 0.35946 0.36518 0.37059 Eigenvalues --- 0.40792 0.41353 0.41848 0.42177 0.42306 Eigenvalues --- 0.42878 0.43722 0.45377 0.46121 0.46505 Eigenvalues --- 0.46742 0.46919 0.47119 0.47301 0.47657 Eigenvalues --- 0.47812 0.48362 0.49600 0.50023 0.52230 Eigenvalues --- 0.52484 0.54131 0.54420 0.55959 0.59369 Eigenvalues --- 0.63994 0.67592 1.25757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-7.37253818D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34919882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24090 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 -0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 -0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 -0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 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A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A61 2.09289 -0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 -0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A67 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A68 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 A69 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 -0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 -0.00000 0.00000 -0.00000 -0.00000 2.07060 A73 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 -0.00000 0.00000 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0.00000 0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.365918D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983385 6.705347 2 9 0 -2.015821 10.796395 2.824371 3 9 0 2.461906 9.478488 0.052739 4 8 0 1.049061 8.394236 4.505519 5 7 0 1.083587 11.158337 5.096602 6 7 0 2.107068 10.873409 5.928143 7 7 0 2.704445 12.485581 4.457011 8 7 0 -0.529293 7.361552 6.476196 9 7 0 3.815249 4.266441 11.913518 10 6 0 3.051371 11.696181 5.506343 11 6 0 1.457803 12.111879 4.225240 12 6 0 -0.144641 10.403717 5.144056 13 6 0 -0.084437 9.167520 4.203923 14 6 0 -1.387743 8.321470 4.371863 15 6 0 -1.376300 7.099209 3.446650 16 6 0 -1.519539 7.873713 5.799364 17 6 0 -2.201486 7.296346 8.061288 18 6 0 -0.888086 7.035864 7.764222 19 6 0 3.016504 4.738426 11.211702 20 6 0 0.111994 6.451376 8.664037 21 6 0 -0.089777 6.418172 10.052226 22 6 0 0.857426 5.854162 10.892027 23 6 0 2.034943 5.317660 10.349718 24 6 0 2.252419 5.352692 8.964999 25 6 0 1.295660 5.915999 8.134338 26 6 0 0.061835 9.644874 2.768032 27 6 0 1.202549 9.324512 2.032178 28 6 0 1.349008 9.801972 0.737667 29 6 0 0.392145 10.601092 0.127931 30 6 0 -0.751298 10.927088 0.851521 31 6 0 -0.895476 10.448480 2.144772 32 1 0 4.023665 11.731591 5.978944 33 1 0 0.798769 12.498482 3.461009 34 1 0 0.851648 7.943415 5.351499 35 1 0 -2.242825 8.955949 4.124740 36 1 0 -2.739600 7.103854 8.978920 37 1 0 -0.985787 6.852590 10.484247 38 1 0 0.697615 5.833793 11.965112 39 1 0 3.164680 4.936675 8.549748 40 1 0 1.455253 5.938350 7.061681 41 1 0 1.971917 8.707466 2.479583 42 1 0 0.541093 10.957473 -0.885620 43 1 0 -1.532119 11.548539 0.425905 44 1 0 -0.974359 11.057415 4.872952 45 1 0 -0.277745 10.078348 6.177000 46 1 0 -0.497673 6.482886 3.650285 47 1 0 -2.273080 6.493712 3.600655 48 1 0 -1.346264 7.412249 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892342 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622499 4.241477 4.795725 0.000000 5 N 5.413717 3.860100 5.492014 2.826804 0.000000 6 N 5.915550 5.161157 6.049139 3.047874 1.349132 7 N 7.603654 5.272550 5.338450 4.413814 2.190396 8 N 2.553814 5.229125 7.395235 2.727858 4.349740 9 N 9.344982 12.619599 13.025938 8.920143 10.071273 10 C 7.196429 5.803363 5.916708 3.989202 2.080706 11 C 6.559603 3.969761 5.035151 3.750532 1.344824 12 C 4.052620 3.006069 5.794104 2.422945 1.442306 13 C 4.016752 2.878653 4.879846 1.404900 2.474774 14 C 2.853896 2.985710 5.900281 2.441551 3.831518 15 C 3.744740 3.803341 5.649020 2.946299 5.024929 16 C 1.735412 4.199875 7.172929 2.922787 4.249575 17 C 1.715008 6.301597 9.520810 4.941145 5.873333 18 C 2.541795 6.309954 8.755332 4.027016 5.291358 19 C 8.184294 11.505243 12.136648 7.887248 9.074463 20 C 3.980050 7.583435 9.425494 4.684664 5.985488 21 C 4.700577 8.667201 10.764124 5.997311 6.957309 22 C 6.075184 9.887785 11.541241 6.875768 7.859539 23 C 6.759743 10.151654 11.114070 6.677721 7.912889 24 C 6.290351 9.249816 9.823159 5.530464 7.073625 25 C 4.973048 7.935990 8.908631 4.401227 6.062584 26 C 5.254621 2.376096 3.627787 2.357450 2.959187 27 C 6.423533 3.626557 2.351142 2.646958 3.573201 28 C 7.602386 4.082314 1.346221 4.033410 4.572799 29 C 7.848042 3.620391 2.355802 4.946214 5.047407 30 C 6.926013 2.346963 3.614025 4.796700 4.630443 31 C 5.593403 1.355755 4.073021 3.684327 3.624071 32 H 7.990439 6.877596 6.529585 4.707143 3.122692 33 H 6.731213 3.350273 4.847958 4.242461 2.133606 34 H 4.078724 4.769513 5.746846 0.978721 3.233341 35 H 2.858691 2.264891 6.244096 3.361104 4.106099 36 H 2.451174 7.213681 10.600531 6.002529 6.791758 37 H 4.426988 8.676881 11.295941 6.500959 7.200588 38 H 6.776863 10.749107 12.581779 7.894613 8.699205 39 H 7.115728 9.692980 9.660286 5.725938 7.413787 40 H 4.911154 7.321459 7.916514 3.567960 5.589985 41 H 6.561845 4.514926 2.593094 2.248153 3.693872 42 H 8.886862 4.508634 2.599507 5.991042 6.010127 43 H 7.367737 2.559751 4.514045 5.766746 5.367457 44 H 4.110090 2.312890 6.126613 3.364782 2.072522 45 H 3.472014 3.844038 6.735881 2.718546 2.046182 46 H 4.221925 4.646855 5.538508 2.603281 5.143156 47 H 3.518565 4.379713 6.626967 3.932861 5.938333 48 H 4.645932 3.475780 4.927473 3.337081 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425370 6.386693 0.000000 9 N 9.077149 11.152921 7.617035 0.000000 10 C 1.321581 1.358163 5.705329 9.840551 0.000000 11 C 2.203459 1.321926 5.619694 11.234682 2.086501 12 C 2.430143 3.594924 3.343250 9.958539 3.466440 13 C 3.268896 4.341825 2.936434 9.933075 4.233641 14 C 4.598706 5.838927 2.467103 10.019529 5.690470 15 C 5.704055 6.832739 3.156644 10.327857 6.706621 16 C 4.708188 6.396349 1.304223 8.880048 5.965764 17 C 5.992439 7.999196 2.304994 7.760226 7.312920 18 C 5.202777 7.317332 1.376160 6.856218 6.506604 19 C 8.147459 10.283076 6.471359 1.163318 8.997927 20 C 5.569543 7.799455 2.454855 5.389543 6.791093 21 C 6.456263 8.713642 3.724396 4.831520 7.641285 22 C 7.169002 9.423196 4.867728 3.508991 8.243067 23 C 7.100837 9.303296 5.075133 2.592301 8.073224 24 C 6.302534 8.450112 4.238818 3.509436 7.269146 25 C 5.486492 7.659427 2.858236 4.832346 6.587821 26 C 3.959618 4.231508 4.394710 11.254136 4.543516 27 C 4.289030 4.257683 5.157692 11.403998 4.594865 28 C 5.353846 4.782519 6.512633 12.713146 5.406139 29 C 6.054550 5.257278 7.186386 13.811065 6.099018 30 C 5.826253 5.231694 6.663281 13.696180 6.059634 31 C 4.848683 4.738741 5.331459 12.483467 5.332403 32 H 2.100572 2.150610 6.330397 9.538924 1.081648 33 H 3.230984 2.150300 6.102717 12.178282 3.146632 34 H 3.239361 4.986406 1.873635 8.084749 4.352702 35 H 5.084337 6.086394 3.317776 10.925054 6.119331 36 H 6.856163 8.890910 3.348954 7.721971 8.166003 37 H 6.818418 9.037476 4.065943 5.637458 8.033588 38 H 7.989323 10.229625 5.828168 3.489828 9.034570 39 H 6.575422 8.599320 4.881094 3.491046 7.413911 40 H 5.105348 7.156187 2.511319 5.648467 6.174082 41 H 4.074572 4.326774 4.903106 10.588659 4.388498 42 H 6.991902 5.963129 8.262730 14.809049 6.906835 43 H 6.631297 5.922529 7.425802 14.614669 6.844051 44 H 3.262281 3.968157 4.053132 10.891614 4.125010 45 H 2.526140 4.200785 2.744772 9.134467 3.761672 46 H 5.590170 6.851037 2.959532 9.580968 6.574124 47 H 6.616997 7.836556 3.473137 10.541925 7.684212 48 H 6.029480 6.810230 4.157809 11.271601 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741922 2.545061 1.562885 0.000000 15 C 5.810784 3.913815 2.553485 1.532995 0.000000 16 C 5.413361 2.953082 2.505770 1.501871 2.481056 17 C 7.162054 4.732506 4.781470 3.914705 4.691980 18 C 6.617667 4.331330 4.226764 3.662041 4.345549 19 C 10.276576 8.882831 8.851084 8.889263 9.228547 20 C 7.318156 5.298785 5.225767 4.916220 5.464049 21 C 8.292591 6.322793 6.462321 6.129746 6.764066 22 C 9.163270 7.398767 7.523043 7.323997 7.872313 23 C 9.165355 7.597202 7.555395 7.514813 7.903344 24 C 8.293572 6.771880 6.533120 6.569728 6.831552 25 C 7.327774 5.581744 5.284432 5.209910 5.523928 26 C 3.187208 2.502792 1.520213 2.534748 3.001528 27 C 3.555853 3.558566 2.529320 3.631781 3.688248 28 C 4.184576 4.691412 3.804238 4.784252 4.697959 29 C 4.495114 5.048625 4.346950 5.135722 5.138530 30 C 4.203075 4.366670 3.844397 4.425733 4.666689 31 C 3.554317 3.092162 2.557097 3.118723 3.625423 32 H 3.131093 4.453658 5.157680 6.595072 7.551895 33 H 1.080665 2.847931 3.525235 4.801866 5.820935 34 H 4.360273 2.662463 1.921359 2.473355 3.050392 35 H 4.864632 2.745435 2.170177 1.093068 2.158276 36 H 8.080592 5.685867 5.840308 4.953290 5.697773 37 H 8.532667 6.468050 6.753798 6.299239 7.052736 38 H 9.994892 8.253509 8.483006 8.258007 8.858137 39 H 8.549758 7.241470 6.880626 7.045290 7.165101 40 H 6.793958 5.116292 4.578752 4.582250 4.736427 41 H 3.860267 3.802170 2.722791 3.875181 3.838264 42 H 5.319201 6.093756 5.431267 6.189510 6.109923 43 H 4.867436 5.049422 4.694513 5.099549 5.380122 44 H 2.728889 1.090528 2.193459 2.812005 4.226499 45 H 3.310097 1.091126 2.181744 2.752678 4.187709 46 H 5.986654 4.210570 2.772100 2.166400 1.092386 47 H 6.772991 4.711739 3.507612 2.172392 1.092959 48 H 5.769030 4.233669 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451260 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451290 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202886 6.705507 27 C 4.868909 7.214644 6.516517 10.420475 7.309294 28 C 6.129235 8.515844 7.875812 11.752679 8.693908 29 C 6.577104 8.976995 8.524247 12.810469 9.495459 30 C 5.864678 8.201590 7.933837 12.642359 9.045036 31 C 4.513859 6.829845 6.574513 11.406908 7.713148 32 H 6.755930 7.922125 7.025836 8.792070 7.098702 33 H 5.677230 7.564808 7.155649 11.189730 8.006912 34 H 2.414119 4.133193 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746921 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889412 7.110836 6.237089 9.648541 6.840813 42 H 7.644919 10.048520 9.604235 13.825679 10.568111 43 H 6.509882 8.765174 8.638860 13.542564 9.826036 44 H 3.360271 5.081040 4.953762 9.799815 6.063669 45 H 2.558335 3.871803 3.485470 8.044567 4.414994 46 H 2.756293 4.798088 4.169255 8.518663 5.050782 47 H 2.703063 4.532835 4.421247 9.433386 5.597161 48 H 3.435157 5.726934 5.397136 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968317 9.000097 8.949855 7.850088 6.650119 27 C 8.627751 9.521521 9.269801 8.058635 6.990207 28 C 10.014051 10.905864 10.628785 9.396874 8.355500 29 C 10.780571 11.773512 11.623183 10.445099 9.320354 30 C 10.267469 11.363729 11.377371 10.291974 9.074166 31 C 8.911810 10.034684 10.111074 9.076993 7.824281 32 H 7.857764 8.289006 8.012315 7.262520 6.775607 33 H 9.011316 9.968472 10.027295 9.136154 8.088015 34 H 5.030853 5.921356 5.768619 4.661693 3.471564 35 H 6.797868 8.064044 8.383722 7.524546 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175351 8.952800 8.569351 7.307106 6.342386 42 H 11.859162 12.839657 12.659853 11.461976 10.360766 43 H 11.003048 12.152183 12.248667 11.208362 9.956997 44 H 7.009275 8.164468 8.485025 7.726630 6.497983 45 H 5.333816 6.431472 6.739751 6.042060 4.861268 46 H 6.415249 7.394215 7.256328 6.089872 4.862524 47 H 6.811409 7.960728 8.092713 7.110433 5.798615 48 H 7.818391 8.910810 8.889418 7.764967 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510031 5.415689 6.192593 6.978562 7.052515 33 H 3.027601 3.504095 3.871760 3.856792 3.417809 34 H 3.192659 3.612265 4.998905 5.878781 5.632189 35 H 2.761654 4.047871 5.008920 5.062021 4.101708 36 H 7.271860 8.290301 9.587221 10.018908 9.199189 37 H 8.272505 9.073956 10.447293 11.099696 10.461641 38 H 9.975712 10.540553 11.925866 12.764769 12.310683 39 H 8.076078 8.098259 9.380639 10.521387 10.511072 40 H 5.840835 6.068431 7.411613 8.423079 8.265741 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976416 4.906604 4.958911 4.029721 45 H 3.453155 4.465321 5.684106 6.108458 5.413441 46 H 3.330103 3.685629 4.786429 5.491664 5.258168 47 H 4.009354 4.749058 5.679860 6.002818 5.434003 48 H 2.665142 3.207540 3.967091 4.283921 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367512 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428419 4.980528 4.932077 0.000000 35 H 2.821927 7.100082 4.716076 3.479357 0.000000 36 H 7.828978 8.726830 8.489370 5.173017 5.219205 37 H 9.082149 8.318474 9.186218 5.559781 6.815247 38 H 10.966875 9.037745 10.805002 6.943637 8.936748 39 H 9.374891 7.315585 9.416673 4.961794 8.060792 40 H 7.074122 6.428896 7.512066 2.703580 5.604222 41 H 3.371227 5.059697 4.087943 3.175953 4.531262 42 H 3.392060 7.736266 4.618906 6.934165 6.071244 43 H 2.137743 7.857258 3.943006 6.552919 4.572527 44 H 2.796425 5.163136 2.685934 3.641471 2.566123 45 H 4.096030 4.612436 3.793750 2.552434 3.055011 46 H 4.260370 7.308492 6.156621 2.616857 3.063772 47 H 4.433687 8.528813 6.746334 3.864068 2.517577 48 H 3.080085 7.765529 5.621138 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324867 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304076 4.963808 4.307661 0.000000 40 H 4.757205 4.302147 4.962719 2.477869 0.000000 41 H 8.186045 8.732881 9.992852 7.244891 5.378714 42 H 11.087040 12.184223 13.835385 11.496059 9.443880 43 H 9.714283 11.113984 13.068409 11.479264 9.188696 44 H 5.967050 7.011940 8.965515 8.253117 6.074404 45 H 4.770649 5.427634 7.243604 6.626992 4.574442 46 H 5.814309 6.861339 8.425342 6.309385 3.968383 47 H 5.432830 7.012115 8.900823 7.515791 5.117382 48 H 6.732153 8.111852 9.907824 8.018696 5.635106 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955479 4.508717 0.000000 45 H 4.539955 7.164074 6.067126 1.773242 0.000000 46 H 3.523942 6.455648 6.093237 4.759040 4.400000 47 H 4.917063 6.926138 6.014926 4.912516 4.844433 48 H 3.562904 5.188875 4.586886 4.420661 4.745249 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969252905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425218649 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000010 -0.000007 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 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3592 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 71. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2345 1313. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000173 -0.000003068 -0.000001869 2 9 -0.000000353 -0.000001640 -0.000000867 3 9 0.000002221 0.000002687 0.000001255 4 8 0.000000672 0.000000690 0.000000381 5 7 -0.000002354 0.000001179 0.000000913 6 7 -0.000001863 0.000001100 0.000001259 7 7 -0.000003046 0.000002317 0.000002178 8 7 0.000000401 -0.000000905 -0.000000696 9 7 0.000000021 0.000001932 0.000001110 10 6 -0.000002682 0.000002336 0.000001995 11 6 -0.000002092 0.000000854 0.000000922 12 6 -0.000001587 -0.000000547 -0.000000001 13 6 0.000000279 -0.000000052 -0.000000219 14 6 0.000000732 -0.000001303 -0.000000934 15 6 0.000002343 -0.000001005 -0.000001077 16 6 0.000000316 -0.000001609 -0.000001199 17 6 -0.000000435 -0.000002488 -0.000001679 18 6 -0.000000003 -0.000001478 -0.000000766 19 6 0.000000353 0.000001152 0.000001072 20 6 0.000000030 -0.000000718 -0.000000383 21 6 -0.000000749 -0.000001071 -0.000000728 22 6 -0.000000669 -0.000000451 -0.000000153 23 6 -0.000000137 0.000000729 0.000000367 24 6 0.000000779 0.000001044 0.000000384 25 6 0.000000721 0.000000369 0.000000101 26 6 0.000000373 0.000000304 0.000000046 27 6 0.000001327 0.000001310 0.000000485 28 6 0.000001332 0.000001641 0.000000944 29 6 0.000001178 0.000000952 0.000000302 30 6 0.000000551 -0.000000178 -0.000000229 31 6 -0.000000008 -0.000000467 -0.000000215 32 1 -0.000003022 0.000003061 0.000002529 33 1 -0.000002279 0.000000708 0.000000954 34 1 0.000000618 0.000000348 0.000000336 35 1 0.000000317 -0.000001906 -0.000001360 36 1 -0.000000643 -0.000003189 -0.000001909 37 1 -0.000001297 -0.000001934 -0.000000991 38 1 -0.000001235 -0.000000761 -0.000000223 39 1 0.000001372 0.000001850 0.000000960 40 1 0.000001309 0.000000675 0.000000163 41 1 0.000001443 0.000001897 0.000000901 42 1 0.000001374 0.000001228 0.000000529 43 1 0.000000159 -0.000000750 -0.000000512 44 1 -0.000001898 -0.000000978 -0.000000406 45 1 -0.000001730 -0.000000607 -0.000000002 46 1 0.000002709 -0.000000417 -0.000000800 47 1 0.000002716 -0.000001925 -0.000001762 48 1 0.000002608 -0.000000915 -0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003189 RMS 0.000001355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000071 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 17 43 DE= 6.82D-12 DEPred=-1.37D-11 R=-4.99D-01 Trust test=-4.99D-01 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00250 0.00293 0.00352 0.00503 0.00639 Eigenvalues --- 0.00875 0.00960 0.01478 0.01558 0.01655 Eigenvalues --- 0.01809 0.01896 0.02043 0.02064 0.02124 Eigenvalues --- 0.02136 0.02154 0.02170 0.02179 0.02191 Eigenvalues --- 0.02197 0.02205 0.02216 0.02224 0.02231 Eigenvalues --- 0.02235 0.02240 0.02249 0.02289 0.02441 Eigenvalues --- 0.02485 0.02535 0.03202 0.03503 0.04696 Eigenvalues --- 0.04775 0.04905 0.05216 0.05474 0.05550 Eigenvalues --- 0.05637 0.06016 0.06434 0.06705 0.07195 Eigenvalues --- 0.07301 0.08441 0.08485 0.09351 0.12585 Eigenvalues --- 0.14973 0.15652 0.15699 0.15897 0.15981 Eigenvalues --- 0.15998 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16017 0.16097 0.16139 0.16863 0.18380 Eigenvalues --- 0.19234 0.20562 0.21098 0.22006 0.22119 Eigenvalues --- 0.22680 0.22954 0.23399 0.23653 0.23947 Eigenvalues --- 0.24285 0.24744 0.24929 0.24968 0.25009 Eigenvalues --- 0.25200 0.25590 0.25787 0.25992 0.26895 Eigenvalues --- 0.27530 0.28940 0.29683 0.30150 0.30524 Eigenvalues --- 0.31732 0.33422 0.34388 0.34470 0.34549 Eigenvalues --- 0.34618 0.34747 0.34908 0.34957 0.35296 Eigenvalues --- 0.35361 0.35387 0.35413 0.35432 0.35447 Eigenvalues --- 0.35675 0.35924 0.35945 0.36515 0.37052 Eigenvalues --- 0.40969 0.41279 0.41833 0.42185 0.42314 Eigenvalues --- 0.42837 0.43691 0.45377 0.46106 0.46467 Eigenvalues --- 0.46786 0.46892 0.47142 0.47268 0.47684 Eigenvalues --- 0.47812 0.48290 0.49619 0.50048 0.52238 Eigenvalues --- 0.52634 0.54149 0.54510 0.55970 0.59336 Eigenvalues --- 0.63868 0.67556 1.25801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-8.58476868D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50496336D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 -0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 -0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 -0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 -0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 -0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A59 2.09711 -0.00000 0.00000 0.00000 0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09289 A62 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A63 2.10714 0.00000 0.00000 -0.00000 -0.00000 2.10714 A64 2.08247 -0.00000 0.00000 -0.00000 -0.00000 2.08247 A65 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A72 2.07060 -0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A74 2.13564 0.00000 0.00000 0.00000 0.00000 2.13564 A75 2.06335 -0.00000 0.00000 -0.00000 -0.00000 2.06335 A76 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A77 2.11957 -0.00000 0.00000 0.00000 0.00000 2.11957 A78 2.08230 0.00000 0.00000 0.00000 0.00000 2.08230 A79 2.11936 0.00000 0.00000 0.00000 0.00000 2.11936 A80 2.08153 -0.00000 0.00000 -0.00000 -0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 -0.00000 0.00000 -0.00000 -0.00000 2.14549 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D2 3.14069 0.00000 0.00000 0.00001 0.00001 3.14069 D3 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D4 -3.10973 -0.00000 0.00000 0.00000 0.00000 -3.10973 D5 1.28137 -0.00000 0.00000 0.00000 0.00000 1.28137 D6 -0.82922 0.00000 0.00000 0.00000 0.00000 -0.82922 D7 -2.93627 -0.00000 0.00000 0.00000 0.00000 -2.93627 D8 0.00856 0.00000 0.00000 0.00000 0.00000 0.00857 D9 3.06120 0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00001 -0.00001 -0.01017 D11 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D12 -3.05364 -0.00000 0.00000 -0.00001 -0.00001 -3.05365 D13 0.09598 0.00000 0.00000 -0.00000 -0.00000 0.09598 D14 -1.55613 0.00000 0.00000 0.00001 0.00001 -1.55612 D15 2.58754 0.00000 0.00000 0.00002 0.00002 2.58756 D16 0.53855 0.00000 0.00000 0.00002 0.00002 0.53857 D17 1.47768 -0.00000 0.00000 0.00002 0.00002 1.47769 D18 -0.66183 0.00000 0.00000 0.00002 0.00002 -0.66181 D19 -2.71082 0.00000 0.00000 0.00002 0.00002 -2.71080 D20 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 -0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D26 -0.00878 -0.00000 0.00000 -0.00000 -0.00000 -0.00878 D27 3.13441 -0.00000 0.00000 -0.00001 -0.00001 3.13441 D28 0.01492 -0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 0.00000 -0.00000 -0.00000 -3.13811 D30 0.94239 0.00000 0.00000 0.00001 0.00001 0.94240 D31 3.06481 0.00000 0.00000 0.00001 0.00001 3.06482 D32 -1.10528 -0.00000 0.00000 0.00001 0.00001 -1.10527 D33 3.06356 0.00000 0.00000 0.00001 0.00001 3.06357 D34 -1.09720 0.00000 0.00000 0.00001 0.00001 -1.09720 D35 1.01589 -0.00000 0.00000 0.00001 0.00001 1.01589 D36 -1.12137 0.00000 0.00000 0.00001 0.00001 -1.12136 D37 1.00106 0.00000 0.00000 0.00001 0.00001 1.00106 D38 3.11414 -0.00000 0.00000 0.00001 0.00001 3.11415 D39 -1.03981 -0.00000 0.00000 0.00000 0.00000 -1.03980 D40 1.07956 0.00000 0.00000 0.00000 0.00000 1.07956 D41 -3.13750 -0.00000 0.00000 0.00000 0.00000 -3.13750 D42 3.12906 -0.00000 0.00000 0.00000 0.00000 3.12906 D43 -1.03476 0.00000 0.00000 0.00000 0.00000 -1.03476 D44 1.03137 -0.00000 0.00000 0.00000 0.00000 1.03137 D45 1.03306 0.00000 0.00000 0.00000 0.00000 1.03306 D46 -3.13077 0.00000 0.00000 0.00000 0.00000 -3.13076 D47 -1.06464 0.00000 0.00000 0.00000 0.00000 -1.06463 D48 -0.03481 -0.00000 0.00000 -0.00000 -0.00000 -0.03482 D49 -3.13721 -0.00000 0.00000 -0.00000 -0.00000 -3.13722 D50 2.04023 0.00000 0.00000 -0.00000 -0.00000 2.04023 D51 -1.06217 0.00000 0.00000 -0.00000 -0.00000 -1.06217 D52 -2.14191 -0.00000 0.00000 -0.00001 -0.00001 -2.14191 D53 1.03888 -0.00000 0.00000 -0.00000 -0.00000 1.03888 D54 1.00578 -0.00000 0.00000 0.00000 0.00000 1.00578 D55 3.10236 -0.00000 0.00000 0.00000 0.00000 3.10236 D56 -1.08627 -0.00000 0.00000 0.00000 0.00000 -1.08627 D57 -1.11365 0.00000 0.00000 0.00000 0.00000 -1.11364 D58 0.98293 0.00000 0.00000 0.00000 0.00000 0.98293 D59 3.07749 0.00000 0.00000 0.00000 0.00000 3.07749 D60 3.09194 -0.00000 0.00000 0.00000 0.00000 3.09194 D61 -1.09467 -0.00000 0.00000 0.00000 0.00000 -1.09467 D62 0.99989 -0.00000 0.00000 0.00000 0.00000 0.99989 D63 2.33858 -0.00000 0.00000 -0.00002 -0.00002 2.33856 D64 -0.80477 -0.00000 0.00000 -0.00001 -0.00001 -0.80478 D65 -1.80997 -0.00000 0.00000 -0.00002 -0.00002 -1.80998 D66 1.32987 -0.00000 0.00000 -0.00001 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3.14020 D85 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00686 D86 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D87 -3.11517 -0.00000 0.00000 0.00000 0.00000 -3.11517 D88 0.01639 0.00000 0.00000 0.00000 0.00000 0.01639 D89 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D90 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D91 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D94 0.00359 0.00000 0.00000 0.00000 0.00000 0.00359 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13286 0.00000 0.00000 -0.00000 -0.00000 -3.13286 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.10344 0.00000 0.00000 0.00000 0.00000 -3.10343 D102 0.03222 0.00000 0.00000 0.00000 0.00000 0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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=-1.703794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995615 7.983400 6.705350 2 9 0 -2.015821 10.796381 2.824371 3 9 0 2.461921 9.478507 0.052748 4 8 0 1.049066 8.394233 4.505523 5 7 0 1.083578 11.158343 5.096597 6 7 0 2.107072 10.873415 5.928122 7 7 0 2.704414 12.485615 4.457006 8 7 0 -0.529292 7.361543 6.476195 9 7 0 3.815239 4.266415 11.913515 10 6 0 3.051360 11.696205 5.506324 11 6 0 1.457774 12.111899 4.225242 12 6 0 -0.144643 10.403712 5.144056 13 6 0 -0.084433 9.167515 4.203925 14 6 0 -1.387737 8.321463 4.371861 15 6 0 -1.376289 7.099200 3.446650 16 6 0 -1.519536 7.873709 5.799363 17 6 0 -2.201480 7.296363 8.061293 18 6 0 -0.888084 7.035866 7.764224 19 6 0 3.016496 4.738405 11.211701 20 6 0 0.111994 6.451374 8.664038 21 6 0 -0.089762 6.418201 10.052230 22 6 0 0.857439 5.854186 10.892030 23 6 0 2.034937 5.317645 10.349717 24 6 0 2.252397 5.352646 8.964995 25 6 0 1.295641 5.915959 8.134334 26 6 0 0.061841 9.644871 2.768034 27 6 0 1.202559 9.324518 2.032182 28 6 0 1.349019 9.801982 0.737674 29 6 0 0.392154 10.601098 0.127936 30 6 0 -0.751294 10.927086 0.851524 31 6 0 -0.895472 10.448473 2.144773 32 1 0 4.023658 11.731622 5.978916 33 1 0 0.798728 12.498503 3.461023 34 1 0 0.851652 7.943409 5.351502 35 1 0 -2.242820 8.955939 4.124734 36 1 0 -2.739592 7.103880 8.978928 37 1 0 -0.985756 6.852649 10.484252 38 1 0 0.697641 5.833841 11.965117 39 1 0 3.164643 4.936599 8.549741 40 1 0 1.455222 5.938287 7.061675 41 1 0 1.971930 8.707475 2.479589 42 1 0 0.541102 10.957482 -0.885613 43 1 0 -1.532118 11.548533 0.425908 44 1 0 -0.974367 11.057403 4.872952 45 1 0 -0.277743 10.078344 6.177002 46 1 0 -0.497662 6.482879 3.650290 47 1 0 -2.273069 6.493702 3.600652 48 1 0 -1.346248 7.412239 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892327 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622496 4.241476 4.795729 0.000000 5 N 5.413702 3.860091 5.492003 2.826811 0.000000 6 N 5.915546 5.161148 6.049108 3.047869 1.349132 7 N 7.603638 5.272535 5.338445 4.413834 2.190396 8 N 2.553814 5.229120 7.395239 2.727859 4.349751 9 N 9.344982 12.619598 13.025942 8.920143 10.071296 10 C 7.196422 5.803350 5.916682 3.989211 2.080706 11 C 6.559582 3.969747 5.035154 3.750552 1.344824 12 C 4.052603 3.006066 5.794101 2.422946 1.442306 13 C 4.016745 2.878651 4.879847 1.404900 2.474774 14 C 2.853897 2.985705 5.900285 2.441551 3.831518 15 C 3.744750 3.803339 5.649029 2.946297 5.024929 16 C 1.735412 4.199868 7.172932 2.922787 4.249576 17 C 1.715008 6.301584 9.520812 4.941141 5.873323 18 C 2.541795 6.309945 8.755335 4.027014 5.291360 19 C 8.184293 11.505242 12.136653 7.887248 9.074484 20 C 3.980050 7.583429 9.425498 4.684662 5.985497 21 C 4.700578 8.667186 10.764116 5.997299 6.957296 22 C 6.075185 9.887772 11.541235 6.875757 7.859533 23 C 6.759742 10.151651 11.114075 6.677720 7.912907 24 C 6.290349 9.249821 9.823175 5.530475 7.073666 25 C 4.973046 7.935995 8.908647 4.401240 6.062623 26 C 5.254616 2.376095 3.627787 2.357451 2.959181 27 C 6.423532 3.626557 2.351142 2.646961 3.573193 28 C 7.602384 4.082314 1.346221 4.033412 4.572788 29 C 7.848038 3.620392 2.355802 4.946216 5.047394 30 C 6.926005 2.346963 3.614025 4.796701 4.630430 31 C 5.593393 1.355755 4.073021 3.684327 3.624061 32 H 7.990436 6.877582 6.529550 4.707149 3.122692 33 H 6.731185 3.350258 4.847982 4.242485 2.133606 34 H 4.078722 4.769512 5.746850 0.978721 3.233352 35 H 2.858691 2.264884 6.244096 3.361105 4.106096 36 H 2.451175 7.213667 10.600532 6.002524 6.791744 37 H 4.426989 8.676857 11.295924 6.500938 7.200553 38 H 6.776865 10.749090 12.581766 7.894597 8.699186 39 H 7.115725 9.692993 9.660312 5.725958 7.413847 40 H 4.911150 7.321472 7.916543 3.567989 5.590047 41 H 6.561847 4.514926 2.593094 2.248156 3.693867 42 H 8.886858 4.508634 2.599507 5.991044 6.010113 43 H 7.367726 2.559751 4.514045 5.766747 5.367444 44 H 4.110064 2.312887 6.126611 3.364782 2.072521 45 H 3.471998 3.844038 6.735878 2.718546 2.046183 46 H 4.221934 4.646854 5.538522 2.603280 5.143160 47 H 3.518582 4.379708 6.626976 3.932860 5.938334 48 H 4.645941 3.475780 4.927481 3.337078 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425386 6.386712 0.000000 9 N 9.077181 11.152968 7.617035 0.000000 10 C 1.321581 1.358163 5.705350 9.840599 0.000000 11 C 2.203459 1.321926 5.619707 11.234714 2.086501 12 C 2.430144 3.594925 3.343253 9.958546 3.466441 13 C 3.268890 4.341831 2.936435 9.933076 4.233640 14 C 4.598706 5.838931 2.467102 10.019527 5.690472 15 C 5.704051 6.832746 3.156638 10.327847 6.706623 16 C 4.708195 6.396354 1.304223 8.880048 5.965772 17 C 5.992441 7.999189 2.304994 7.760226 7.312921 18 C 5.202789 7.317341 1.376159 6.856218 6.506619 19 C 8.147491 10.283120 6.471358 1.163318 8.997973 20 C 5.569562 7.799476 2.454855 5.389542 6.791118 21 C 6.456259 8.713636 3.724394 4.831521 7.641284 22 C 7.169005 9.423200 4.867725 3.508992 8.243076 23 C 7.100865 9.303334 5.075132 2.592301 8.073264 24 C 6.302587 8.450179 4.238819 3.509436 7.269215 25 C 5.486544 7.659488 2.858238 4.832346 6.587885 26 C 3.959602 4.231506 4.394711 11.254137 4.543504 27 C 4.289006 4.257684 5.157696 11.404001 4.594848 28 C 5.353818 4.782512 6.512636 12.713149 5.406115 29 C 6.054524 5.257262 7.186388 13.811068 6.098991 30 C 5.826232 5.231676 6.663280 13.696182 6.059611 31 C 4.848667 4.738728 5.331457 12.483467 5.332386 32 H 2.100572 2.150609 6.330421 9.538984 1.081648 33 H 3.230983 2.150299 6.102726 12.178310 3.146632 34 H 3.239368 4.986430 1.873636 8.084748 4.352719 35 H 5.084337 6.086390 3.317777 10.925054 6.119329 36 H 6.856162 8.890897 3.348953 7.721969 8.165999 37 H 6.818392 9.037442 4.065939 5.637459 8.033561 38 H 7.989313 10.229612 5.828165 3.489829 9.034563 39 H 6.575494 8.599414 4.881097 3.491045 7.414006 40 H 5.105422 7.156275 2.511322 5.648468 6.174171 41 H 4.074548 4.326784 4.903112 10.588662 4.388486 42 H 6.991874 5.963110 8.262731 14.809052 6.906806 43 H 6.631278 5.922506 7.425801 14.614670 6.844027 44 H 3.262284 3.968152 4.053130 10.891619 4.125009 45 H 2.526147 4.200785 2.744777 9.134473 3.761676 46 H 5.590167 6.851053 2.959525 9.580955 6.574131 47 H 6.616996 7.836562 3.473133 10.541915 7.684216 48 H 6.029471 6.810234 4.157804 11.271590 6.880558 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741924 2.545060 1.562885 0.000000 15 C 5.810789 3.913813 2.553485 1.532995 0.000000 16 C 5.413362 2.953078 2.505769 1.501871 2.481056 17 C 7.162041 4.732491 4.781464 3.914705 4.691987 18 C 6.617670 4.331324 4.226761 3.662040 4.345549 19 C 10.276606 8.882838 8.851084 8.889262 9.228538 20 C 7.318168 5.298784 5.225765 4.916219 5.464046 21 C 8.292578 6.322774 6.462308 6.129742 6.764066 22 C 9.163266 7.398754 7.523033 7.323993 7.872311 23 C 9.165380 7.597206 7.555395 7.514811 7.903336 24 C 8.293623 6.771900 6.533130 6.569728 6.831540 25 C 7.327821 5.581765 5.284443 5.209911 5.523916 26 C 3.187211 2.502790 1.520213 2.534749 3.001530 27 C 3.555860 3.558563 2.529320 3.631784 3.688254 28 C 4.184576 4.691408 3.804238 4.784255 4.697967 29 C 4.495106 5.048621 4.346950 5.135723 5.138535 30 C 4.203063 4.366667 3.844396 4.425732 4.666691 31 C 3.554308 3.092159 2.557097 3.118721 3.625424 32 H 3.131093 4.453658 5.157679 6.595075 7.551896 33 H 1.080665 2.847929 3.525246 4.801867 5.820943 34 H 4.360293 2.662467 1.921360 2.473356 3.050389 35 H 4.864626 2.745434 2.170178 1.093068 2.158276 36 H 8.080573 5.685850 5.840301 4.953290 5.697781 37 H 8.532629 6.468015 6.753777 6.299233 7.052740 38 H 9.994873 8.253487 8.482991 8.258003 8.858137 39 H 8.549831 7.241504 6.880644 7.045293 7.165085 40 H 6.794030 5.116331 4.578775 4.582253 4.736409 41 H 3.860280 3.802168 2.722792 3.875185 3.838271 42 H 5.319192 6.093752 5.431267 6.189511 6.109929 43 H 4.867420 5.049418 4.694512 5.099546 5.380124 44 H 2.728883 1.090528 2.193458 2.811999 4.226494 45 H 3.310095 1.091126 2.181745 2.752681 4.187710 46 H 5.986666 4.210569 2.772101 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032219 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451291 2.424686 25 C 4.148506 3.760413 2.481900 3.717278 1.402952 26 C 3.850549 6.217452 5.715871 10.202887 6.705506 27 C 4.868911 7.214643 6.516518 10.420477 7.309295 28 C 6.129237 8.515843 7.875813 11.752682 8.693909 29 C 6.577103 8.976991 8.524246 12.810471 9.495459 30 C 5.864675 8.201583 7.933834 12.642360 9.045034 31 C 4.513855 6.829836 6.574509 11.406908 7.713145 32 H 6.755940 7.922132 7.025856 8.792127 7.098734 33 H 5.677226 7.564787 7.155646 11.189755 8.006919 34 H 2.414119 4.133190 3.109910 7.021433 3.707581 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824487 2.746925 2.727942 4.584455 2.163159 38 H 6.862468 5.077767 4.648322 2.672958 3.409025 39 H 6.175170 5.882376 4.631258 2.673436 3.409732 40 H 3.766759 4.026794 2.681293 4.593474 2.152925 41 H 4.889417 7.110838 6.237092 9.648544 6.840816 42 H 7.644918 10.048516 9.604234 13.825682 10.568111 43 H 6.509877 8.765164 8.638855 13.542564 9.826033 44 H 3.360261 5.081019 4.953752 9.799819 6.063664 45 H 2.558334 3.871788 3.485464 8.044572 4.414992 46 H 2.756293 4.798093 4.169253 8.518651 5.050776 47 H 2.703065 4.532848 4.421250 9.433378 5.597159 48 H 3.435157 5.726940 5.397136 10.189861 6.503149 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968306 9.000088 8.949855 7.850099 6.650130 27 C 8.627742 9.521513 9.269804 8.058648 6.990221 28 C 10.014041 10.905856 10.628788 9.396887 8.355514 29 C 10.780560 11.773503 11.623184 10.445112 9.320366 30 C 10.267456 11.363718 11.377371 10.291984 9.074175 31 C 8.911797 10.034674 10.111073 9.077001 7.824289 32 H 7.857770 8.289022 8.012366 7.262600 6.775680 33 H 9.011298 9.968464 10.027315 9.136199 8.088056 34 H 5.030841 5.921346 5.768618 4.661702 3.471575 35 H 6.797866 8.064042 8.383722 7.524548 6.151348 36 H 2.940022 4.261494 5.278809 5.290271 4.290408 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150553 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175343 8.952794 8.569354 7.307122 6.342403 42 H 11.859151 12.839648 12.659855 11.461989 10.360778 43 H 11.003034 12.152172 12.248666 11.208370 9.957005 44 H 7.009254 8.164452 8.485027 7.726647 6.497999 45 H 5.333795 6.431457 6.739754 6.042080 4.861289 46 H 6.415247 7.394210 7.256317 6.089855 4.862508 47 H 6.811416 7.960732 8.092706 7.110416 5.798599 48 H 7.818389 8.910806 8.889409 7.764954 6.488745 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510017 5.415667 6.192562 6.978530 7.052489 33 H 3.027615 3.504118 3.871780 3.856801 3.417807 34 H 3.192661 3.612268 4.998908 5.878783 5.632190 35 H 2.761653 4.047871 5.008920 5.062018 4.101704 36 H 7.271855 8.290299 9.587219 10.018903 9.199181 37 H 8.272484 9.073938 10.447274 11.099675 10.461619 38 H 9.975697 10.540539 11.925851 12.764753 12.310667 39 H 8.076097 8.098282 9.380663 10.521409 10.511091 40 H 5.840858 6.068459 7.411640 8.423102 8.265760 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976414 4.906601 4.958908 4.029718 45 H 3.453155 4.465319 5.684102 6.108455 5.413439 46 H 3.330108 3.685640 4.786441 5.491674 5.258174 47 H 4.009355 4.749064 5.679867 6.002822 5.434004 48 H 2.665144 3.207544 3.967097 4.283927 3.886534 31 32 33 34 35 31 C 0.000000 32 H 6.367493 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980545 4.932099 0.000000 35 H 2.821923 7.100081 4.716067 3.479359 0.000000 36 H 7.828969 8.726833 8.489343 5.173013 5.219205 37 H 9.082126 8.318453 9.186175 5.559762 6.815241 38 H 10.966859 9.037744 10.804979 6.943624 8.936745 39 H 9.374908 7.315694 9.416740 4.961810 8.060796 40 H 7.074140 6.428994 7.512131 2.703609 5.604226 41 H 3.371227 5.059679 4.087971 3.175957 4.531264 42 H 3.392060 7.736229 4.618913 6.934167 6.071241 43 H 2.137743 7.857230 3.942995 6.552919 4.572522 44 H 2.796423 5.163137 2.685923 3.641472 2.566117 45 H 4.096029 4.612442 3.793745 2.552436 3.055016 46 H 4.260373 7.308498 6.156638 2.616853 3.063773 47 H 4.433686 8.528817 6.746338 3.864066 2.517576 48 H 3.080087 7.765523 5.621147 3.718293 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324878 0.000000 38 H 4.727039 2.462672 0.000000 39 H 6.304070 4.963808 4.307661 0.000000 40 H 4.757197 4.302146 4.962720 2.477870 0.000000 41 H 8.186047 8.732864 9.992839 7.244917 5.378745 42 H 11.087036 12.184202 13.835370 11.496082 9.443903 43 H 9.714272 11.113961 13.068393 11.479281 9.188713 44 H 5.967026 7.011902 8.965491 8.253146 6.074434 45 H 4.770632 5.427596 7.243581 6.627024 4.574481 46 H 5.814316 6.861341 8.425340 6.309364 3.968360 47 H 5.432846 7.012130 8.900832 7.515767 5.117354 48 H 6.732160 8.111853 9.907822 8.018680 5.635090 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955476 4.508714 0.000000 45 H 4.539952 7.164071 6.067124 1.773242 0.000000 46 H 3.523954 6.455658 6.093242 4.759036 4.400000 47 H 4.917071 6.926144 6.014926 4.912509 4.844436 48 H 3.562908 5.188882 4.586890 4.420658 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970435137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426400574 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000011 0.000008 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3420 1022. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000320 -0.000002996 -0.000001866 2 9 -0.000000507 -0.000001509 -0.000000984 3 9 0.000002188 0.000002674 0.000001278 4 8 0.000000637 0.000000793 0.000000284 5 7 -0.000001961 0.000000619 0.000000791 6 7 -0.000002351 0.000001643 0.000001431 7 7 -0.000002609 0.000002133 0.000001779 8 7 0.000000307 -0.000000823 -0.000000713 9 7 0.000000079 0.000001898 0.000001170 10 6 -0.000002739 0.000002168 0.000002060 11 6 -0.000002617 0.000001168 0.000001404 12 6 -0.000001305 -0.000000370 0.000000001 13 6 -0.000000018 -0.000000076 -0.000000130 14 6 0.000000770 -0.000001298 -0.000000973 15 6 0.000002288 -0.000001093 -0.000001143 16 6 0.000000606 -0.000001759 -0.000001053 17 6 -0.000000369 -0.000002597 -0.000001599 18 6 0.000000084 -0.000001420 -0.000000932 19 6 0.000000105 0.000001302 0.000000855 20 6 0.000000004 -0.000000713 -0.000000510 21 6 -0.000000709 -0.000001134 -0.000000604 22 6 -0.000000691 -0.000000471 -0.000000161 23 6 0.000000058 0.000000637 0.000000377 24 6 0.000000775 0.000001066 0.000000534 25 6 0.000000727 0.000000399 0.000000107 26 6 0.000000597 0.000000123 0.000000072 27 6 0.000001158 0.000001281 0.000000667 28 6 0.000001382 0.000001679 0.000000806 29 6 0.000001176 0.000000920 0.000000357 30 6 0.000000460 -0.000000162 -0.000000156 31 6 0.000000164 -0.000000483 -0.000000373 32 1 -0.000002962 0.000003049 0.000002536 33 1 -0.000002283 0.000000775 0.000000886 34 1 0.000000536 0.000000458 0.000000158 35 1 0.000000369 -0.000001995 -0.000001308 36 1 -0.000000739 -0.000003188 -0.000001889 37 1 -0.000001327 -0.000001974 -0.000000979 38 1 -0.000001265 -0.000000783 -0.000000245 39 1 0.000001365 0.000001904 0.000000948 40 1 0.000001335 0.000000695 0.000000195 41 1 0.000001474 0.000001867 0.000000925 42 1 0.000001380 0.000001223 0.000000521 43 1 0.000000174 -0.000000748 -0.000000516 44 1 -0.000001800 -0.000001014 -0.000000250 45 1 -0.000001673 -0.000000629 -0.000000110 46 1 0.000002715 -0.000000405 -0.000000788 47 1 0.000002730 -0.000001912 -0.000001757 48 1 0.000002605 -0.000000923 -0.000001102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003188 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000050 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 17 44 DE= -2.50D-11 DEPred=-1.70D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00236 0.00286 0.00341 0.00457 0.00713 Eigenvalues --- 0.00867 0.00954 0.01458 0.01567 0.01655 Eigenvalues --- 0.01809 0.01896 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02155 0.02170 0.02179 0.02192 Eigenvalues --- 0.02197 0.02206 0.02216 0.02224 0.02230 Eigenvalues --- 0.02235 0.02240 0.02249 0.02289 0.02445 Eigenvalues --- 0.02482 0.02531 0.03185 0.03523 0.04696 Eigenvalues --- 0.04780 0.04893 0.05218 0.05495 0.05556 Eigenvalues --- 0.05637 0.06018 0.06437 0.06731 0.07251 Eigenvalues --- 0.07333 0.08456 0.08480 0.09378 0.12624 Eigenvalues --- 0.15189 0.15659 0.15690 0.15899 0.15981 Eigenvalues --- 0.15997 0.16000 0.16002 0.16006 0.16013 Eigenvalues --- 0.16017 0.16093 0.16147 0.16929 0.18381 Eigenvalues --- 0.19242 0.20482 0.21117 0.22006 0.22073 Eigenvalues --- 0.22619 0.22949 0.23406 0.23662 0.23955 Eigenvalues --- 0.24276 0.24740 0.24925 0.24967 0.25010 Eigenvalues --- 0.25194 0.25580 0.25788 0.26000 0.26890 Eigenvalues --- 0.27821 0.28925 0.29731 0.30162 0.30536 Eigenvalues --- 0.31810 0.33416 0.34378 0.34471 0.34536 Eigenvalues --- 0.34616 0.34744 0.34906 0.34980 0.35298 Eigenvalues --- 0.35361 0.35386 0.35412 0.35433 0.35447 Eigenvalues --- 0.35678 0.35922 0.35947 0.36517 0.37062 Eigenvalues --- 0.40971 0.41334 0.41832 0.42206 0.42313 Eigenvalues --- 0.42872 0.43721 0.45378 0.46083 0.46489 Eigenvalues --- 0.46753 0.46913 0.47118 0.47305 0.47683 Eigenvalues --- 0.47812 0.48417 0.49599 0.50048 0.52238 Eigenvalues --- 0.52567 0.54137 0.54418 0.55971 0.59373 Eigenvalues --- 0.64005 0.67606 1.25790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-4.79740669D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36277854D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 -0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 -0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 0.00000 0.00000 0.00000 0.00000 1.90214 A26 1.93020 0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 -0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 -0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 -0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 -0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 -0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 -0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 -0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 -0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A61 2.09289 -0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A67 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A68 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 A69 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 -0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 -0.00000 0.00000 -0.00000 -0.00000 2.07060 A73 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 -0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 -0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A82 2.05433 -0.00000 0.00000 -0.00000 -0.00000 2.05433 A83 2.14549 -0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00001 -0.00001 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00857 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06121 -0.00000 0.00000 -0.00000 -0.00000 3.06121 D10 -0.01017 0.00000 0.00000 0.00000 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0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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=-1.231735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983386 6.705347 2 9 0 -2.015821 10.796394 2.824371 3 9 0 2.461906 9.478489 0.052739 4 8 0 1.049061 8.394236 4.505519 5 7 0 1.083587 11.158337 5.096602 6 7 0 2.107068 10.873408 5.928141 7 7 0 2.704445 12.485582 4.457011 8 7 0 -0.529293 7.361552 6.476196 9 7 0 3.815249 4.266440 11.913518 10 6 0 3.051370 11.696182 5.506343 11 6 0 1.457803 12.111879 4.225239 12 6 0 -0.144641 10.403716 5.144056 13 6 0 -0.084437 9.167520 4.203923 14 6 0 -1.387743 8.321470 4.371863 15 6 0 -1.376300 7.099209 3.446650 16 6 0 -1.519539 7.873713 5.799364 17 6 0 -2.201486 7.296347 8.061288 18 6 0 -0.888086 7.035864 7.764222 19 6 0 3.016504 4.738425 11.211703 20 6 0 0.111994 6.451376 8.664037 21 6 0 -0.089777 6.418172 10.052226 22 6 0 0.857426 5.854162 10.892027 23 6 0 2.034943 5.317659 10.349718 24 6 0 2.252419 5.352692 8.964999 25 6 0 1.295660 5.915998 8.134338 26 6 0 0.061836 9.644874 2.768032 27 6 0 1.202549 9.324513 2.032178 28 6 0 1.349008 9.801973 0.737667 29 6 0 0.392145 10.601093 0.127931 30 6 0 -0.751298 10.927088 0.851521 31 6 0 -0.895476 10.448480 2.144772 32 1 0 4.023665 11.731592 5.978944 33 1 0 0.798769 12.498481 3.461009 34 1 0 0.851648 7.943414 5.351499 35 1 0 -2.242825 8.955949 4.124740 36 1 0 -2.739600 7.103856 8.978920 37 1 0 -0.985787 6.852590 10.484247 38 1 0 0.697615 5.833793 11.965112 39 1 0 3.164679 4.936674 8.549748 40 1 0 1.455253 5.938350 7.061681 41 1 0 1.971918 8.707466 2.479583 42 1 0 0.541092 10.957474 -0.885619 43 1 0 -1.532120 11.548539 0.425906 44 1 0 -0.974359 11.057415 4.872952 45 1 0 -0.277745 10.078347 6.177000 46 1 0 -0.497673 6.482886 3.650285 47 1 0 -2.273080 6.493711 3.600655 48 1 0 -1.346263 7.412249 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892341 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622499 4.241476 4.795726 0.000000 5 N 5.413716 3.860099 5.492013 2.826805 0.000000 6 N 5.915550 5.161157 6.049138 3.047873 1.349132 7 N 7.603653 5.272549 5.338449 4.413814 2.190396 8 N 2.553814 5.229124 7.395235 2.727858 4.349740 9 N 9.344982 12.619599 13.025939 8.920143 10.071274 10 C 7.196428 5.803362 5.916707 3.989202 2.080706 11 C 6.559602 3.969760 5.035149 3.750532 1.344824 12 C 4.052619 3.006068 5.794104 2.422945 1.442306 13 C 4.016751 2.878652 4.879846 1.404900 2.474774 14 C 2.853896 2.985710 5.900281 2.441551 3.831518 15 C 3.744740 3.803341 5.649021 2.946299 5.024929 16 C 1.735412 4.199874 7.172929 2.922787 4.249575 17 C 1.715008 6.301595 9.520811 4.941145 5.873333 18 C 2.541795 6.309953 8.755332 4.027016 5.291358 19 C 8.184294 11.505243 12.136649 7.887248 9.074464 20 C 3.980050 7.583434 9.425495 4.684663 5.985488 21 C 4.700577 8.667200 10.764124 5.997311 6.957309 22 C 6.075184 9.887784 11.541242 6.875768 7.859540 23 C 6.759743 10.151653 11.114071 6.677720 7.912889 24 C 6.290351 9.249815 9.823160 5.530463 7.073626 25 C 4.973048 7.935989 8.908632 4.401227 6.062584 26 C 5.254621 2.376096 3.627787 2.357450 2.959187 27 C 6.423533 3.626557 2.351142 2.646959 3.573200 28 C 7.602386 4.082314 1.346221 4.033410 4.572798 29 C 7.848042 3.620392 2.355802 4.946214 5.047406 30 C 6.926012 2.346963 3.614025 4.796700 4.630442 31 C 5.593402 1.355755 4.073021 3.684327 3.624070 32 H 7.990438 6.877595 6.529584 4.707143 3.122692 33 H 6.731212 3.350272 4.847956 4.242461 2.133606 34 H 4.078724 4.769513 5.746847 0.978721 3.233341 35 H 2.858691 2.264891 6.244096 3.361105 4.106098 36 H 2.451174 7.213679 10.600531 6.002528 6.791757 37 H 4.426988 8.676880 11.295941 6.500959 7.200589 38 H 6.776863 10.749106 12.581779 7.894613 8.699205 39 H 7.115728 9.692979 9.660287 5.725938 7.413788 40 H 4.911154 7.321458 7.916515 3.567959 5.589985 41 H 6.561846 4.514926 2.593094 2.248154 3.693872 42 H 8.886862 4.508634 2.599507 5.991042 6.010126 43 H 7.367736 2.559751 4.514045 5.766746 5.367456 44 H 4.110088 2.312889 6.126613 3.364782 2.072522 45 H 3.472013 3.844037 6.735881 2.718546 2.046182 46 H 4.221925 4.646855 5.538509 2.603281 5.143156 47 H 3.518566 4.379712 6.626968 3.932861 5.938333 48 H 4.645932 3.475780 4.927474 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425370 6.386693 0.000000 9 N 9.077150 11.152922 7.617035 0.000000 10 C 1.321581 1.358163 5.705329 9.840552 0.000000 11 C 2.203459 1.321926 5.619694 11.234682 2.086501 12 C 2.430143 3.594925 3.343250 9.958540 3.466440 13 C 3.268896 4.341825 2.936434 9.933075 4.233641 14 C 4.598706 5.838927 2.467103 10.019529 5.690470 15 C 5.704055 6.832739 3.156643 10.327857 6.706621 16 C 4.708188 6.396349 1.304223 8.880048 5.965764 17 C 5.992439 7.999196 2.304994 7.760226 7.312920 18 C 5.202777 7.317332 1.376160 6.856218 6.506604 19 C 8.147460 10.283077 6.471359 1.163318 8.997929 20 C 5.569544 7.799456 2.454855 5.389543 6.791094 21 C 6.456263 8.713643 3.724396 4.831521 7.641286 22 C 7.169002 9.423196 4.867728 3.508992 8.243068 23 C 7.100837 9.303297 5.075133 2.592301 8.073225 24 C 6.302535 8.450113 4.238818 3.509437 7.269147 25 C 5.486493 7.659428 2.858236 4.832347 6.587822 26 C 3.959617 4.231507 4.394710 11.254136 4.543515 27 C 4.289029 4.257683 5.157693 11.403999 4.594864 28 C 5.353845 4.782519 6.512633 12.713147 5.406138 29 C 6.054549 5.257277 7.186387 13.811066 6.099017 30 C 5.826252 5.231693 6.663281 13.696181 6.059633 31 C 4.848682 4.738740 5.331459 12.483467 5.332402 32 H 2.100572 2.150610 6.330398 9.538926 1.081648 33 H 3.230984 2.150300 6.102717 12.178283 3.146632 34 H 3.239361 4.986406 1.873634 8.084748 4.352702 35 H 5.084337 6.086394 3.317776 10.925054 6.119330 36 H 6.856163 8.890909 3.348953 7.721971 8.166002 37 H 6.818418 9.037476 4.065943 5.637458 8.033589 38 H 7.989324 10.229626 5.828168 3.489828 9.034571 39 H 6.575422 8.599321 4.881094 3.491046 7.413913 40 H 5.105348 7.156188 2.511318 5.648468 6.174083 41 H 4.074571 4.326774 4.903107 10.588660 4.388498 42 H 6.991901 5.963128 8.262730 14.809050 6.906834 43 H 6.631296 5.922528 7.425802 14.614669 6.844050 44 H 3.262281 3.968157 4.053132 10.891614 4.125010 45 H 2.526140 4.200785 2.744772 9.134468 3.761672 46 H 5.590170 6.851038 2.959532 9.580968 6.574124 47 H 6.616996 7.836556 3.473137 10.541925 7.684212 48 H 6.029480 6.810230 4.157809 11.271601 6.880562 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741922 2.545061 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413361 2.953081 2.505770 1.501871 2.481056 17 C 7.162054 4.732505 4.781469 3.914705 4.691981 18 C 6.617667 4.331329 4.226764 3.662041 4.345549 19 C 10.276577 8.882832 8.851084 8.889264 9.228547 20 C 7.318156 5.298785 5.225767 4.916220 5.464049 21 C 8.292591 6.322793 6.462321 6.129746 6.764066 22 C 9.163270 7.398767 7.523043 7.323997 7.872313 23 C 9.165356 7.597202 7.555395 7.514813 7.903344 24 C 8.293572 6.771880 6.533120 6.569728 6.831552 25 C 7.327774 5.581744 5.284432 5.209910 5.523928 26 C 3.187208 2.502792 1.520213 2.534748 3.001528 27 C 3.555852 3.558565 2.529320 3.631781 3.688248 28 C 4.184574 4.691412 3.804238 4.784252 4.697960 29 C 4.495112 5.048624 4.346950 5.135722 5.138530 30 C 4.203074 4.366670 3.844397 4.425733 4.666689 31 C 3.554316 3.092161 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157680 6.595072 7.551895 33 H 1.080665 2.847931 3.525234 4.801865 5.820934 34 H 4.360273 2.662463 1.921359 2.473355 3.050392 35 H 4.864631 2.745435 2.170177 1.093068 2.158276 36 H 8.080592 5.685866 5.840308 4.953290 5.697773 37 H 8.532668 6.468050 6.753798 6.299239 7.052737 38 H 9.994893 8.253509 8.483006 8.258007 8.858137 39 H 8.549758 7.241471 6.880626 7.045290 7.165101 40 H 6.793958 5.116292 4.578752 4.582249 4.736427 41 H 3.860266 3.802171 2.722792 3.875182 3.838264 42 H 5.319199 6.093755 5.431267 6.189510 6.109923 43 H 4.867435 5.049421 4.694513 5.099548 5.380122 44 H 2.728890 1.090528 2.193459 2.812004 4.226499 45 H 3.310097 1.091126 2.181744 2.752678 4.187709 46 H 5.986653 4.210569 2.772100 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233669 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202886 6.705507 27 C 4.868909 7.214644 6.516518 10.420475 7.309294 28 C 6.129235 8.515844 7.875813 11.752679 8.693908 29 C 6.577103 8.976995 8.524247 12.810470 9.495459 30 C 5.864677 8.201589 7.933837 12.642359 9.045036 31 C 4.513859 6.829844 6.574513 11.406908 7.713148 32 H 6.755930 7.922125 7.025837 8.792071 7.098703 33 H 5.677230 7.564807 7.155649 11.189731 8.006912 34 H 2.414118 4.133193 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611605 2.942188 37 H 4.824491 2.746921 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889413 7.110836 6.237089 9.648542 6.840813 42 H 7.644919 10.048519 9.604235 13.825680 10.568111 43 H 6.509881 8.765173 8.638860 13.542564 9.826036 44 H 3.360270 5.081039 4.953762 9.799815 6.063669 45 H 2.558334 3.871802 3.485469 8.044568 4.414994 46 H 2.756293 4.798088 4.169255 8.518663 5.050782 47 H 2.703063 4.532836 4.421248 9.433386 5.597161 48 H 3.435157 5.726934 5.397136 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968317 9.000097 8.949855 7.850088 6.650119 27 C 8.627752 9.521521 9.269802 8.058635 6.990207 28 C 10.014051 10.905864 10.628786 9.396874 8.355500 29 C 10.780571 11.773513 11.623183 10.445100 9.320354 30 C 10.267468 11.363728 11.377371 10.291974 9.074166 31 C 8.911810 10.034684 10.111074 9.076993 7.824280 32 H 7.857765 8.289007 8.012317 7.262521 6.775608 33 H 9.011316 9.968473 10.027295 9.136155 8.088015 34 H 5.030852 5.921355 5.768619 4.661693 3.471563 35 H 6.797868 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175352 8.952801 8.569352 7.307107 6.342387 42 H 11.859162 12.839657 12.659854 11.461976 10.360766 43 H 11.003047 12.152183 12.248667 11.208361 9.956996 44 H 7.009275 8.164468 8.485025 7.726630 6.497983 45 H 5.333816 6.431472 6.739751 6.042060 4.861268 46 H 6.415249 7.394215 7.256328 6.089871 4.862524 47 H 6.811409 7.960728 8.092714 7.110433 5.798615 48 H 7.818391 8.910810 8.889418 7.764966 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510031 5.415689 6.192592 6.978561 7.052514 33 H 3.027600 3.504094 3.871758 3.856790 3.417807 34 H 3.192659 3.612265 4.998905 5.878781 5.632189 35 H 2.761654 4.047871 5.008920 5.062020 4.101707 36 H 7.271860 8.290301 9.587221 10.018907 9.199188 37 H 8.272505 9.073957 10.447293 11.099696 10.461640 38 H 9.975712 10.540553 11.925866 12.764769 12.310683 39 H 8.076078 8.098259 9.380640 10.521388 10.511072 40 H 5.840835 6.068432 7.411614 8.423079 8.265741 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976416 4.906603 4.958910 4.029721 45 H 3.453155 4.465321 5.684105 6.108458 5.413441 46 H 3.330103 3.685630 4.786430 5.491665 5.258169 47 H 4.009354 4.749058 5.679861 6.002818 5.434003 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367511 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428419 4.980529 4.932077 0.000000 35 H 2.821927 7.100082 4.716075 3.479357 0.000000 36 H 7.828977 8.726829 8.489369 5.173017 5.219205 37 H 9.082148 8.318475 9.186218 5.559781 6.815247 38 H 10.966875 9.037746 10.805003 6.943637 8.936749 39 H 9.374891 7.315586 9.416673 4.961794 8.060792 40 H 7.074121 6.428897 7.512066 2.703580 5.604222 41 H 3.371227 5.059697 4.087942 3.175954 4.531262 42 H 3.392060 7.736265 4.618904 6.934165 6.071243 43 H 2.137743 7.857257 3.943004 6.552919 4.572526 44 H 2.796425 5.163137 2.685934 3.641471 2.566123 45 H 4.096029 4.612436 3.793750 2.552434 3.055011 46 H 4.260370 7.308493 6.156621 2.616857 3.063772 47 H 4.433687 8.528813 6.746334 3.864068 2.517577 48 H 3.080085 7.765529 5.621137 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304077 4.963808 4.307661 0.000000 40 H 4.757205 4.302147 4.962719 2.477869 0.000000 41 H 8.186046 8.732882 9.992853 7.244892 5.378715 42 H 11.087040 12.184223 13.835386 11.496060 9.443880 43 H 9.714281 11.113984 13.068409 11.479264 9.188696 44 H 5.967049 7.011940 8.965515 8.253117 6.074404 45 H 4.770648 5.427634 7.243605 6.626992 4.574442 46 H 5.814309 6.861339 8.425342 6.309385 3.968383 47 H 5.432831 7.012115 8.900824 7.515791 5.117382 48 H 6.732153 8.111852 9.907824 8.018695 5.635105 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955479 4.508716 0.000000 45 H 4.539955 7.164074 6.067125 1.773242 0.000000 46 H 3.523943 6.455648 6.093237 4.759040 4.400000 47 H 4.917064 6.926139 6.014926 4.912515 4.844433 48 H 3.562904 5.188875 4.586886 4.420661 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969821958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425787630 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000011 -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 3.33D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2794 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2419 616. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000198 -0.000003049 -0.000001915 2 9 -0.000000351 -0.000001623 -0.000000908 3 9 0.000002215 0.000002688 0.000001253 4 8 0.000000640 0.000000725 0.000000318 5 7 -0.000002108 0.000001056 0.000000794 6 7 -0.000002010 0.000001277 0.000001292 7 7 -0.000003005 0.000002305 0.000001907 8 7 0.000000327 -0.000000900 -0.000000635 9 7 0.000000061 0.000001902 0.000001148 10 6 -0.000002712 0.000002166 0.000002171 11 6 -0.000002327 0.000000978 0.000001135 12 6 -0.000001528 -0.000000509 -0.000000003 13 6 0.000000274 -0.000000053 -0.000000196 14 6 0.000000733 -0.000001313 -0.000000929 15 6 0.000002340 -0.000001026 -0.000001085 16 6 0.000000350 -0.000001635 -0.000001169 17 6 -0.000000407 -0.000002519 -0.000001637 18 6 0.000000069 -0.000001462 -0.000000869 19 6 0.000000170 0.000001268 0.000000908 20 6 0.000000020 -0.000000716 -0.000000394 21 6 -0.000000726 -0.000001090 -0.000000696 22 6 -0.000000579 -0.000000496 -0.000000180 23 6 -0.000000077 0.000000694 0.000000418 24 6 0.000000759 0.000001046 0.000000479 25 6 0.000000745 0.000000356 0.000000117 26 6 0.000000424 0.000000276 0.000000030 27 6 0.000001278 0.000001308 0.000000535 28 6 0.000001365 0.000001617 0.000000944 29 6 0.000001172 0.000000961 0.000000290 30 6 0.000000519 -0.000000171 -0.000000203 31 6 -0.000000005 -0.000000481 -0.000000200 32 1 -0.000002974 0.000003075 0.000002530 33 1 -0.000002239 0.000000708 0.000000966 34 1 0.000000607 0.000000364 0.000000316 35 1 0.000000328 -0.000001921 -0.000001355 36 1 -0.000000664 -0.000003198 -0.000001887 37 1 -0.000001318 -0.000001934 -0.000000991 38 1 -0.000001249 -0.000000764 -0.000000250 39 1 0.000001356 0.000001873 0.000000959 40 1 0.000001309 0.000000684 0.000000167 41 1 0.000001443 0.000001897 0.000000902 42 1 0.000001378 0.000001228 0.000000521 43 1 0.000000160 -0.000000747 -0.000000517 44 1 -0.000001868 -0.000000990 -0.000000385 45 1 -0.000001724 -0.000000595 -0.000000025 46 1 0.000002703 -0.000000410 -0.000000801 47 1 0.000002715 -0.000001929 -0.000001764 48 1 0.000002607 -0.000000918 -0.000001105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003198 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000049 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 45 DE= -3.37D-11 DEPred=-1.23D-11 R= 2.73D+00 Trust test= 2.73D+00 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00248 0.00292 0.00347 0.00479 0.00665 Eigenvalues --- 0.00874 0.00957 0.01476 0.01561 0.01654 Eigenvalues --- 0.01809 0.01897 0.02043 0.02064 0.02124 Eigenvalues --- 0.02136 0.02155 0.02170 0.02180 0.02191 Eigenvalues --- 0.02197 0.02205 0.02216 0.02224 0.02231 Eigenvalues --- 0.02235 0.02240 0.02250 0.02289 0.02442 Eigenvalues --- 0.02484 0.02533 0.03190 0.03546 0.04697 Eigenvalues --- 0.04786 0.04895 0.05217 0.05487 0.05551 Eigenvalues --- 0.05637 0.06018 0.06437 0.06710 0.07230 Eigenvalues --- 0.07310 0.08453 0.08486 0.09362 0.12595 Eigenvalues --- 0.15014 0.15670 0.15711 0.15899 0.15983 Eigenvalues --- 0.15998 0.16000 0.16002 0.16006 0.16013 Eigenvalues --- 0.16017 0.16098 0.16138 0.16865 0.18371 Eigenvalues --- 0.19254 0.20533 0.21120 0.22008 0.22115 Eigenvalues --- 0.22663 0.22951 0.23397 0.23661 0.23951 Eigenvalues --- 0.24288 0.24746 0.24927 0.24969 0.25012 Eigenvalues --- 0.25191 0.25593 0.25792 0.25996 0.26898 Eigenvalues --- 0.27652 0.28939 0.29705 0.30160 0.30526 Eigenvalues --- 0.31792 0.33437 0.34391 0.34469 0.34550 Eigenvalues --- 0.34617 0.34747 0.34900 0.34964 0.35298 Eigenvalues --- 0.35361 0.35387 0.35414 0.35431 0.35447 Eigenvalues --- 0.35677 0.35920 0.35946 0.36514 0.37063 Eigenvalues --- 0.40951 0.41348 0.41828 0.42213 0.42320 Eigenvalues --- 0.42849 0.43699 0.45378 0.46214 0.46467 Eigenvalues --- 0.46801 0.46944 0.47119 0.47282 0.47721 Eigenvalues --- 0.47827 0.48344 0.49610 0.50076 0.52265 Eigenvalues --- 0.52614 0.54151 0.54557 0.55989 0.59409 Eigenvalues --- 0.63899 0.67558 1.25798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.39357192D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.47712352D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 -0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.953251D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995617 7.983396 6.705350 2 9 0 -2.015820 10.796384 2.824371 3 9 0 2.461918 9.478503 0.052746 4 8 0 1.049065 8.394233 4.505522 5 7 0 1.083580 11.158343 5.096598 6 7 0 2.107073 10.873413 5.928123 7 7 0 2.704420 12.485609 4.457004 8 7 0 -0.529293 7.361545 6.476196 9 7 0 3.815241 4.266420 11.913516 10 6 0 3.051363 11.696200 5.506324 11 6 0 1.457779 12.111896 4.225241 12 6 0 -0.144642 10.403713 5.144056 13 6 0 -0.084433 9.167516 4.203925 14 6 0 -1.387739 8.321465 4.371862 15 6 0 -1.376292 7.099202 3.446651 16 6 0 -1.519536 7.873711 5.799364 17 6 0 -2.201482 7.296359 8.061292 18 6 0 -0.888084 7.035865 7.764224 19 6 0 3.016497 4.738409 11.211702 20 6 0 0.111994 6.451374 8.664038 21 6 0 -0.089767 6.418192 10.052229 22 6 0 0.857435 5.854177 10.892029 23 6 0 2.034938 5.317648 10.349718 24 6 0 2.252403 5.352659 8.964996 25 6 0 1.295646 5.915970 8.134336 26 6 0 0.061840 9.644871 2.768034 27 6 0 1.202558 9.324517 2.032182 28 6 0 1.349017 9.801980 0.737673 29 6 0 0.392152 10.601097 0.127935 30 6 0 -0.751294 10.927086 0.851524 31 6 0 -0.895473 10.448475 2.144773 32 1 0 4.023662 11.731615 5.978915 33 1 0 0.798734 12.498501 3.461021 34 1 0 0.851652 7.943410 5.351502 35 1 0 -2.242821 8.955942 4.124736 36 1 0 -2.739594 7.103874 8.978927 37 1 0 -0.985765 6.852631 10.484251 38 1 0 0.697632 5.833825 11.965116 39 1 0 3.164653 4.936620 8.549744 40 1 0 1.455231 5.938306 7.061677 41 1 0 1.971927 8.707473 2.479588 42 1 0 0.541100 10.957480 -0.885614 43 1 0 -1.532117 11.548534 0.425908 44 1 0 -0.974365 11.057406 4.872952 45 1 0 -0.277742 10.078345 6.177001 46 1 0 -0.497665 6.482881 3.650289 47 1 0 -2.273072 6.493704 3.600654 48 1 0 -1.346252 7.412242 2.399758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892330 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622497 4.241476 4.795728 0.000000 5 N 5.413706 3.860092 5.492004 2.826811 0.000000 6 N 5.915549 5.161149 6.049111 3.047869 1.349132 7 N 7.603643 5.272536 5.338444 4.413831 2.190396 8 N 2.553814 5.229121 7.395239 2.727858 4.349749 9 N 9.344982 12.619598 13.025941 8.920143 10.071293 10 C 7.196425 5.803351 5.916683 3.989209 2.080706 11 C 6.559587 3.969748 5.035153 3.750549 1.344824 12 C 4.052608 3.006067 5.794101 2.422946 1.442306 13 C 4.016747 2.878651 4.879846 1.404900 2.474775 14 C 2.853897 2.985706 5.900284 2.441551 3.831518 15 C 3.744747 3.803338 5.649028 2.946297 5.024929 16 C 1.735412 4.199869 7.172932 2.922787 4.249577 17 C 1.715008 6.301587 9.520812 4.941142 5.873327 18 C 2.541795 6.309947 8.755334 4.027015 5.291362 19 C 8.184294 11.505242 12.136652 7.887248 9.074481 20 C 3.980050 7.583430 9.425497 4.684662 5.985496 21 C 4.700578 8.667190 10.764119 5.997303 6.957302 22 C 6.075184 9.887776 11.541237 6.875761 7.859538 23 C 6.759742 10.151652 11.114074 6.677720 7.912905 24 C 6.290349 9.249819 9.823171 5.530471 7.073657 25 C 4.973047 7.935993 8.908643 4.401236 6.062614 26 C 5.254617 2.376095 3.627787 2.357451 2.959182 27 C 6.423532 3.626557 2.351142 2.646960 3.573194 28 C 7.602385 4.082313 1.346221 4.033412 4.572789 29 C 7.848039 3.620392 2.355802 4.946215 5.047395 30 C 6.926007 2.346963 3.614025 4.796701 4.630431 31 C 5.593395 1.355755 4.073021 3.684327 3.624063 32 H 7.990439 6.877583 6.529551 4.707147 3.122692 33 H 6.731191 3.350260 4.847980 4.242483 2.133606 34 H 4.078723 4.769512 5.746849 0.978721 3.233351 35 H 2.858691 2.264886 6.244097 3.361105 4.106096 36 H 2.451175 7.213670 10.600532 6.002525 6.791749 37 H 4.426989 8.676864 11.295929 6.500944 7.200566 38 H 6.776864 10.749095 12.581770 7.894602 8.699195 39 H 7.115726 9.692989 9.660305 5.725952 7.413832 40 H 4.911151 7.321467 7.916535 3.567980 5.590031 41 H 6.561847 4.514926 2.593094 2.248155 3.693868 42 H 8.886859 4.508634 2.599507 5.991044 6.010115 43 H 7.367729 2.559751 4.514045 5.766747 5.367445 44 H 4.110070 2.312887 6.126611 3.364782 2.072521 45 H 3.472003 3.844038 6.735878 2.718546 2.046183 46 H 4.221931 4.646854 5.538520 2.603280 5.143159 47 H 3.518578 4.379708 6.626975 3.932860 5.938334 48 H 4.645939 3.475779 4.927480 3.337079 5.216350 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425384 6.386709 0.000000 9 N 9.077176 11.152962 7.617035 0.000000 10 C 1.321581 1.358163 5.705346 9.840592 0.000000 11 C 2.203459 1.321926 5.619705 11.234710 2.086501 12 C 2.430144 3.594924 3.343252 9.958545 3.466441 13 C 3.268890 4.341830 2.936434 9.933076 4.233640 14 C 4.598706 5.838930 2.467103 10.019527 5.690471 15 C 5.704051 6.832744 3.156640 10.327849 6.706621 16 C 4.708194 6.396353 1.304223 8.880048 5.965771 17 C 5.992443 7.999192 2.304994 7.760226 7.312923 18 C 5.202788 7.317341 1.376159 6.856218 6.506618 19 C 8.147486 10.283114 6.471359 1.163318 8.997967 20 C 5.569561 7.799474 2.454855 5.389542 6.791116 21 C 6.456265 8.713642 3.724394 4.831521 7.641291 22 C 7.169009 9.423204 4.867726 3.508992 8.243080 23 C 7.100861 9.303329 5.075132 2.592301 8.073259 24 C 6.302575 8.450165 4.238819 3.509436 7.269200 25 C 5.486532 7.659475 2.858237 4.832346 6.587871 26 C 3.959603 4.231505 4.394711 11.254137 4.543504 27 C 4.289008 4.257682 5.157695 11.404000 4.594848 28 C 5.353820 4.782510 6.512635 12.713149 5.406116 29 C 6.054526 5.257262 7.186388 13.811067 6.098993 30 C 5.826234 5.231677 6.663280 13.696181 6.059612 31 C 4.848669 4.738729 5.331458 12.483467 5.332387 32 H 2.100572 2.150610 6.330418 9.538976 1.081648 33 H 3.230984 2.150299 6.102725 12.178306 3.146632 34 H 3.239366 4.986426 1.873636 8.084748 4.352716 35 H 5.084336 6.086389 3.317777 10.925054 6.119329 36 H 6.856166 8.890902 3.348953 7.721970 8.166003 37 H 6.818405 9.037456 4.065940 5.637459 8.033575 38 H 7.989322 10.229622 5.828166 3.489829 9.034572 39 H 6.575476 8.599393 4.881096 3.491045 7.413984 40 H 5.105402 7.156254 2.511321 5.648468 6.174148 41 H 4.074550 4.326781 4.903111 10.588661 4.388485 42 H 6.991877 5.963111 8.262731 14.809051 6.906807 43 H 6.631280 5.922507 7.425801 14.614670 6.844029 44 H 3.262284 3.968152 4.053130 10.891618 4.125010 45 H 2.526147 4.200785 2.744776 9.134472 3.761676 46 H 5.590167 6.851049 2.959527 9.580958 6.574128 47 H 6.616996 7.836560 3.473134 10.541917 7.684214 48 H 6.029471 6.810232 4.157805 11.271592 6.880558 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323890 1.554237 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810788 3.913813 2.553485 1.532995 0.000000 16 C 5.413362 2.953079 2.505769 1.501871 2.481056 17 C 7.162045 4.732495 4.781465 3.914705 4.691985 18 C 6.617670 4.331326 4.226762 3.662040 4.345549 19 C 10.276602 8.882837 8.851084 8.889262 9.228540 20 C 7.318167 5.298785 5.225766 4.916219 5.464047 21 C 8.292585 6.322781 6.462312 6.129743 6.764066 22 C 9.163271 7.398759 7.523036 7.323994 7.872311 23 C 9.165377 7.597206 7.555395 7.514811 7.903338 24 C 8.293612 6.771895 6.533127 6.569728 6.831543 25 C 7.327811 5.581760 5.284440 5.209911 5.523919 26 C 3.187210 2.502790 1.520213 2.534749 3.001529 27 C 3.555859 3.558563 2.529320 3.631783 3.688253 28 C 4.184576 4.691409 3.804238 4.784254 4.697965 29 C 4.495107 5.048621 4.346950 5.135723 5.138534 30 C 4.203064 4.366667 3.844396 4.425732 4.666691 31 C 3.554309 3.092159 2.557097 3.118721 3.625424 32 H 3.131093 4.453658 5.157678 6.595074 7.551895 33 H 1.080665 2.847929 3.525245 4.801867 5.820942 34 H 4.360290 2.662466 1.921360 2.473356 3.050389 35 H 4.864626 2.745434 2.170178 1.093068 2.158276 36 H 8.080579 5.685855 5.840303 4.953290 5.697779 37 H 8.532643 6.468026 6.753784 6.299235 7.052739 38 H 9.994882 8.253494 8.482996 8.258004 8.858137 39 H 8.549814 7.241495 6.880638 7.045292 7.165089 40 H 6.794012 5.116320 4.578768 4.582251 4.736414 41 H 3.860279 3.802169 2.722792 3.875185 3.838270 42 H 5.319192 6.093752 5.431267 6.189511 6.109928 43 H 4.867421 5.049418 4.694512 5.099547 5.380123 44 H 2.728883 1.090528 2.193458 2.811999 4.226494 45 H 3.310095 1.091126 2.181745 2.752680 4.187710 46 H 5.986664 4.210569 2.772101 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769032 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032218 2.500760 3.716843 1.403169 22 C 5.971913 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217454 5.715871 10.202887 6.705506 27 C 4.868911 7.214644 6.516518 10.420477 7.309295 28 C 6.129236 8.515843 7.875813 11.752681 8.693909 29 C 6.577104 8.976992 8.524247 12.810471 9.495459 30 C 5.864676 8.201585 7.933835 12.642360 9.045034 31 C 4.513856 6.829838 6.574510 11.406908 7.713146 32 H 6.755939 7.922134 7.025855 8.792119 7.098731 33 H 5.677228 7.564792 7.155648 11.189752 8.006919 34 H 2.414119 4.133191 3.109911 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824488 2.746924 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409026 39 H 6.175170 5.882377 4.631258 2.673436 3.409732 40 H 3.766758 4.026796 2.681294 4.593474 2.152925 41 H 4.889416 7.110838 6.237092 9.648544 6.840816 42 H 7.644919 10.048517 9.604234 13.825681 10.568111 43 H 6.509878 8.765167 8.638856 13.542564 9.826034 44 H 3.360263 5.081024 4.953754 9.799819 6.063665 45 H 2.558335 3.871793 3.485466 8.044572 4.414994 46 H 2.756293 4.798092 4.169254 8.518654 5.050777 47 H 2.703065 4.532844 4.421249 9.433380 5.597159 48 H 3.435157 5.726938 5.397136 10.189863 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968309 9.000091 8.949855 7.850096 6.650126 27 C 8.627745 9.521516 9.269803 8.058644 6.990217 28 C 10.014044 10.905859 10.628788 9.396883 8.355510 29 C 10.780564 11.773506 11.623184 10.445108 9.320363 30 C 10.267460 11.363722 11.377371 10.291981 9.074172 31 C 8.911801 10.034677 10.111073 9.076999 7.824287 32 H 7.857776 8.289026 8.012359 7.262583 6.775664 33 H 9.011305 9.968469 10.027313 9.136190 8.088047 34 H 5.030845 5.921349 5.768618 4.661699 3.471572 35 H 6.797867 8.064043 8.383722 7.524547 6.151347 36 H 2.940021 4.261493 5.278809 5.290272 4.290409 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175346 8.952796 8.569354 7.307118 6.342398 42 H 11.859154 12.839651 12.659855 11.461985 10.360775 43 H 11.003038 12.152175 12.248666 11.208368 9.957002 44 H 7.009260 8.164458 8.485027 7.726642 6.497995 45 H 5.333802 6.431463 6.739754 6.042075 4.861283 46 H 6.415247 7.394211 7.256320 6.089859 4.862512 47 H 6.811413 7.960730 8.092708 7.110421 5.798604 48 H 7.818389 8.910807 8.889411 7.764957 6.488748 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510017 5.415668 6.192563 6.978531 7.052490 33 H 3.027614 3.504117 3.871778 3.856800 3.417807 34 H 3.192660 3.612267 4.998907 5.878783 5.632190 35 H 2.761653 4.047872 5.008920 5.062019 4.101705 36 H 7.271856 8.290300 9.587220 10.018905 9.199183 37 H 8.272491 9.073944 10.447280 11.099682 10.461625 38 H 9.975702 10.540544 11.925856 12.764758 12.310672 39 H 8.076091 8.098275 9.380656 10.521402 10.511085 40 H 5.840851 6.068451 7.411632 8.423095 8.265754 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976414 4.906601 4.958908 4.029718 45 H 3.453155 4.465319 5.684103 6.108455 5.413439 46 H 3.330106 3.685637 4.786438 5.491672 5.258173 47 H 4.009355 4.749063 5.679866 6.002822 5.434004 48 H 2.665143 3.207544 3.967096 4.283926 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367494 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980541 4.932096 0.000000 35 H 2.821924 7.100081 4.716068 3.479359 0.000000 36 H 7.828971 8.726837 8.489349 5.173014 5.219205 37 H 9.082133 8.318467 9.186188 5.559768 6.815243 38 H 10.966864 9.037754 10.804988 6.943628 8.936746 39 H 9.374903 7.315668 9.416725 4.961805 8.060795 40 H 7.074134 6.428969 7.512116 2.703600 5.604225 41 H 3.371227 5.059678 4.087969 3.175956 4.531264 42 H 3.392060 7.736232 4.618912 6.934167 6.071242 43 H 2.137743 7.857232 3.942996 6.552919 4.572523 44 H 2.796423 5.163137 2.685924 3.641472 2.566117 45 H 4.096029 4.612442 3.793746 2.552436 3.055015 46 H 4.260372 7.308496 6.156636 2.616854 3.063773 47 H 4.433686 8.528815 6.746338 3.864067 2.517577 48 H 3.080086 7.765522 5.621146 3.718295 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757200 4.302147 4.962720 2.477870 0.000000 41 H 8.186047 8.732870 9.992844 7.244909 5.378736 42 H 11.087037 12.184208 13.835375 11.496075 9.443896 43 H 9.714275 11.113968 13.068398 11.479276 9.188708 44 H 5.967032 7.011914 8.965499 8.253138 6.074425 45 H 4.770637 5.427608 7.243589 6.627015 4.574470 46 H 5.814314 6.861340 8.425340 6.309370 3.968366 47 H 5.432842 7.012125 8.900829 7.515774 5.117362 48 H 6.732158 8.111853 9.907822 8.018684 5.635094 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955476 4.508714 0.000000 45 H 4.539953 7.164071 6.067124 1.773242 0.000000 46 H 3.523952 6.455656 6.093240 4.759036 4.400001 47 H 4.917070 6.926143 6.014925 4.912510 4.844436 48 H 3.562908 5.188881 4.586888 4.420657 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970306754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426272222 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000008 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 3.00D-15 for 64. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1646 1455. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3542. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2429 95. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000247 -0.000003021 -0.000001868 2 9 -0.000000554 -0.000001514 -0.000000932 3 9 0.000002124 0.000002692 0.000001319 4 8 0.000000633 0.000000785 0.000000336 5 7 -0.000002072 0.000000520 0.000000878 6 7 -0.000002330 0.000001559 0.000001375 7 7 -0.000002629 0.000002122 0.000001957 8 7 0.000000429 -0.000000864 -0.000000715 9 7 0.000000090 0.000001890 0.000001182 10 6 -0.000002722 0.000002321 0.000001926 11 6 -0.000002408 0.000001191 0.000001301 12 6 -0.000001354 -0.000000330 0.000000053 13 6 0.000000047 -0.000000136 -0.000000099 14 6 0.000000768 -0.000001278 -0.000000980 15 6 0.000002286 -0.000001125 -0.000001173 16 6 0.000000457 -0.000001673 -0.000001091 17 6 -0.000000402 -0.000002594 -0.000001568 18 6 -0.000000000 -0.000001402 -0.000000924 19 6 0.000000078 0.000001319 0.000000831 20 6 0.000000012 -0.000000724 -0.000000484 21 6 -0.000000723 -0.000001130 -0.000000546 22 6 -0.000000721 -0.000000455 -0.000000155 23 6 0.000000103 0.000000612 0.000000388 24 6 0.000000792 0.000001052 0.000000538 25 6 0.000000762 0.000000386 0.000000077 26 6 0.000000567 0.000000162 0.000000066 27 6 0.000001156 0.000001291 0.000000640 28 6 0.000001475 0.000001667 0.000000725 29 6 0.000001139 0.000000917 0.000000398 30 6 0.000000464 -0.000000159 -0.000000184 31 6 0.000000226 -0.000000486 -0.000000413 32 1 -0.000003018 0.000003034 0.000002525 33 1 -0.000002317 0.000000755 0.000000859 34 1 0.000000531 0.000000481 0.000000148 35 1 0.000000370 -0.000001987 -0.000001312 36 1 -0.000000724 -0.000003183 -0.000001915 37 1 -0.000001315 -0.000001965 -0.000000991 38 1 -0.000001265 -0.000000776 -0.000000243 39 1 0.000001364 0.000001899 0.000000941 40 1 0.000001327 0.000000692 0.000000185 41 1 0.000001479 0.000001867 0.000000932 42 1 0.000001387 0.000001221 0.000000520 43 1 0.000000179 -0.000000750 -0.000000513 44 1 -0.000001809 -0.000001014 -0.000000254 45 1 -0.000001691 -0.000000644 -0.000000099 46 1 0.000002717 -0.000000407 -0.000000786 47 1 0.000002734 -0.000001899 -0.000001753 48 1 0.000002605 -0.000000921 -0.000001100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003183 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000034 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 17 46 DE= 2.27D-11 DEPred=-7.95D-12 R=-2.86D+00 Trust test=-2.86D+00 RLast= 5.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00234 0.00287 0.00342 0.00457 0.00716 Eigenvalues --- 0.00869 0.00954 0.01463 0.01566 0.01655 Eigenvalues --- 0.01809 0.01897 0.02044 0.02064 0.02124 Eigenvalues --- 0.02136 0.02155 0.02170 0.02180 0.02191 Eigenvalues --- 0.02197 0.02206 0.02216 0.02224 0.02231 Eigenvalues --- 0.02235 0.02241 0.02249 0.02289 0.02444 Eigenvalues --- 0.02483 0.02530 0.03183 0.03551 0.04697 Eigenvalues --- 0.04789 0.04889 0.05218 0.05501 0.05556 Eigenvalues --- 0.05637 0.06020 0.06436 0.06728 0.07271 Eigenvalues --- 0.07326 0.08457 0.08478 0.09380 0.12619 Eigenvalues --- 0.15164 0.15669 0.15707 0.15899 0.15983 Eigenvalues --- 0.15998 0.16000 0.16002 0.16006 0.16013 Eigenvalues --- 0.16018 0.16095 0.16143 0.16907 0.18370 Eigenvalues --- 0.19253 0.20517 0.21146 0.22009 0.22080 Eigenvalues --- 0.22622 0.22949 0.23412 0.23660 0.23955 Eigenvalues --- 0.24287 0.24741 0.24923 0.24968 0.25013 Eigenvalues --- 0.25202 0.25585 0.25790 0.26004 0.26905 Eigenvalues --- 0.27859 0.28919 0.29740 0.30171 0.30536 Eigenvalues --- 0.31843 0.33434 0.34382 0.34470 0.34540 Eigenvalues --- 0.34615 0.34744 0.34906 0.34973 0.35298 Eigenvalues --- 0.35361 0.35387 0.35414 0.35432 0.35447 Eigenvalues --- 0.35679 0.35923 0.35953 0.36516 0.37054 Eigenvalues --- 0.40963 0.41360 0.41843 0.42204 0.42318 Eigenvalues --- 0.42869 0.43748 0.45378 0.46137 0.46485 Eigenvalues --- 0.46764 0.46917 0.47122 0.47304 0.47713 Eigenvalues --- 0.47822 0.48403 0.49592 0.50092 0.52244 Eigenvalues --- 0.52568 0.54136 0.54460 0.55980 0.59376 Eigenvalues --- 0.63992 0.67619 1.25800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.05938174D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34479593D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 -0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 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A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A67 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A68 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 A69 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 -0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 -0.00000 0.00000 -0.00000 -0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.156114D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983386 6.705347 2 9 0 -2.015821 10.796394 2.824371 3 9 0 2.461907 9.478490 0.052739 4 8 0 1.049061 8.394236 4.505519 5 7 0 1.083587 11.158337 5.096602 6 7 0 2.107069 10.873408 5.928140 7 7 0 2.704444 12.485582 4.457011 8 7 0 -0.529293 7.361552 6.476197 9 7 0 3.815249 4.266440 11.913518 10 6 0 3.051371 11.696181 5.506341 11 6 0 1.457802 12.111879 4.225239 12 6 0 -0.144641 10.403716 5.144055 13 6 0 -0.084437 9.167520 4.203924 14 6 0 -1.387743 8.321470 4.371863 15 6 0 -1.376300 7.099209 3.446650 16 6 0 -1.519539 7.873713 5.799364 17 6 0 -2.201486 7.296347 8.061288 18 6 0 -0.888086 7.035864 7.764222 19 6 0 3.016504 4.738425 11.211703 20 6 0 0.111994 6.451376 8.664037 21 6 0 -0.089778 6.418172 10.052226 22 6 0 0.857426 5.854162 10.892027 23 6 0 2.034943 5.317659 10.349718 24 6 0 2.252419 5.352692 8.964999 25 6 0 1.295660 5.915999 8.134338 26 6 0 0.061836 9.644873 2.768032 27 6 0 1.202550 9.324513 2.032178 28 6 0 1.349009 9.801973 0.737667 29 6 0 0.392146 10.601093 0.127931 30 6 0 -0.751298 10.927088 0.851521 31 6 0 -0.895476 10.448479 2.144772 32 1 0 4.023666 11.731592 5.978942 33 1 0 0.798768 12.498482 3.461009 34 1 0 0.851648 7.943414 5.351500 35 1 0 -2.242825 8.955949 4.124740 36 1 0 -2.739600 7.103856 8.978920 37 1 0 -0.985787 6.852589 10.484247 38 1 0 0.697614 5.833792 11.965112 39 1 0 3.164680 4.936675 8.549748 40 1 0 1.455253 5.938351 7.061681 41 1 0 1.971918 8.707466 2.479583 42 1 0 0.541093 10.957474 -0.885619 43 1 0 -1.532120 11.548539 0.425906 44 1 0 -0.974359 11.057415 4.872951 45 1 0 -0.277745 10.078348 6.177000 46 1 0 -0.497673 6.482886 3.650285 47 1 0 -2.273081 6.493712 3.600655 48 1 0 -1.346264 7.412249 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892341 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622499 4.241476 4.795726 0.000000 5 N 5.413716 3.860099 5.492013 2.826805 0.000000 6 N 5.915550 5.161156 6.049136 3.047872 1.349132 7 N 7.603654 5.272549 5.338449 4.413815 2.190396 8 N 2.553814 5.229123 7.395235 2.727857 4.349740 9 N 9.344982 12.619598 13.025938 8.920142 10.071274 10 C 7.196429 5.803362 5.916705 3.989202 2.080706 11 C 6.559602 3.969760 5.035149 3.750533 1.344824 12 C 4.052620 3.006068 5.794104 2.422946 1.442306 13 C 4.016751 2.878652 4.879846 1.404900 2.474774 14 C 2.853896 2.985709 5.900282 2.441551 3.831518 15 C 3.744740 3.803340 5.649021 2.946299 5.024929 16 C 1.735412 4.199874 7.172929 2.922787 4.249575 17 C 1.715008 6.301595 9.520811 4.941145 5.873333 18 C 2.541795 6.309952 8.755332 4.027016 5.291359 19 C 8.184294 11.505242 12.136649 7.887248 9.074464 20 C 3.980050 7.583434 9.425495 4.684663 5.985488 21 C 4.700577 8.667200 10.764125 5.997311 6.957310 22 C 6.075184 9.887784 11.541242 6.875768 7.859540 23 C 6.759743 10.151653 11.114071 6.677720 7.912890 24 C 6.290351 9.249814 9.823160 5.530463 7.073625 25 C 4.973048 7.935988 8.908631 4.401227 6.062584 26 C 5.254621 2.376096 3.627787 2.357450 2.959186 27 C 6.423533 3.626557 2.351142 2.646959 3.573200 28 C 7.602386 4.082314 1.346221 4.033410 4.572798 29 C 7.848042 3.620392 2.355802 4.946214 5.047405 30 C 6.926012 2.346963 3.614025 4.796700 4.630441 31 C 5.593402 1.355755 4.073021 3.684327 3.624070 32 H 7.990439 6.877595 6.529582 4.707143 3.122692 33 H 6.731212 3.350272 4.847958 4.242463 2.133606 34 H 4.078724 4.769513 5.746847 0.978721 3.233341 35 H 2.858691 2.264890 6.244096 3.361105 4.106098 36 H 2.451174 7.213679 10.600531 6.002528 6.791757 37 H 4.426988 8.676881 11.295942 6.500959 7.200590 38 H 6.776863 10.749106 12.581780 7.894613 8.699206 39 H 7.115728 9.692978 9.660286 5.725937 7.413787 40 H 4.911154 7.321457 7.916515 3.567958 5.589985 41 H 6.561846 4.514926 2.593094 2.248154 3.693871 42 H 8.886862 4.508634 2.599507 5.991043 6.010125 43 H 7.367736 2.559751 4.514045 5.766746 5.367455 44 H 4.110089 2.312889 6.126612 3.364782 2.072522 45 H 3.472013 3.844037 6.735881 2.718547 2.046182 46 H 4.221925 4.646855 5.538510 2.603281 5.143157 47 H 3.518566 4.379711 6.626968 3.932861 5.938333 48 H 4.645932 3.475779 4.927474 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425370 6.386694 0.000000 9 N 9.077150 11.152923 7.617035 0.000000 10 C 1.321581 1.358163 5.705330 9.840553 0.000000 11 C 2.203459 1.321926 5.619694 11.234683 2.086501 12 C 2.430143 3.594925 3.343250 9.958540 3.466440 13 C 3.268895 4.341826 2.936434 9.933075 4.233640 14 C 4.598706 5.838927 2.467103 10.019529 5.690470 15 C 5.704054 6.832739 3.156643 10.327856 6.706620 16 C 4.708188 6.396349 1.304223 8.880048 5.965764 17 C 5.992440 7.999196 2.304994 7.760226 7.312920 18 C 5.202777 7.317332 1.376160 6.856218 6.506605 19 C 8.147461 10.283078 6.471359 1.163318 8.997929 20 C 5.569544 7.799456 2.454855 5.389543 6.791094 21 C 6.456264 8.713644 3.724396 4.831521 7.641287 22 C 7.169003 9.423197 4.867728 3.508992 8.243069 23 C 7.100838 9.303298 5.075133 2.592301 8.073225 24 C 6.302534 8.450113 4.238818 3.509436 7.269147 25 C 5.486492 7.659428 2.858236 4.832347 6.587822 26 C 3.959616 4.231507 4.394710 11.254136 4.543514 27 C 4.289027 4.257683 5.157693 11.403998 4.594863 28 C 5.353843 4.782518 6.512633 12.713147 5.406137 29 C 6.054547 5.257276 7.186387 13.811065 6.099016 30 C 5.826251 5.231693 6.663280 13.696180 6.059632 31 C 4.848681 4.738740 5.331458 12.483466 5.332401 32 H 2.100572 2.150610 6.330398 9.538927 1.081648 33 H 3.230984 2.150299 6.102717 12.178283 3.146632 34 H 3.239361 4.986407 1.873634 8.084748 4.352702 35 H 5.084336 6.086393 3.317776 10.925054 6.119330 36 H 6.856164 8.890909 3.348953 7.721971 8.166003 37 H 6.818420 9.037477 4.065944 5.637458 8.033590 38 H 7.989326 10.229627 5.828168 3.489828 9.034573 39 H 6.575421 8.599321 4.881094 3.491046 7.413912 40 H 5.105347 7.156188 2.511318 5.648467 6.174082 41 H 4.074569 4.326774 4.903107 10.588659 4.388497 42 H 6.991899 5.963128 8.262730 14.809049 6.906833 43 H 6.631295 5.922527 7.425802 14.614669 6.844049 44 H 3.262282 3.968156 4.053132 10.891614 4.125010 45 H 2.526141 4.200785 2.744772 9.134468 3.761672 46 H 5.590169 6.851039 2.959532 9.580968 6.574124 47 H 6.616996 7.836556 3.473137 10.541925 7.684212 48 H 6.029479 6.810230 4.157809 11.271600 6.880562 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413361 2.953081 2.505770 1.501871 2.481056 17 C 7.162054 4.732505 4.781469 3.914705 4.691981 18 C 6.617667 4.331329 4.226764 3.662041 4.345549 19 C 10.276577 8.882832 8.851084 8.889264 9.228547 20 C 7.318157 5.298785 5.225766 4.916220 5.464049 21 C 8.292592 6.322793 6.462321 6.129746 6.764066 22 C 9.163271 7.398767 7.523043 7.323997 7.872313 23 C 9.165356 7.597202 7.555394 7.514812 7.903344 24 C 8.293572 6.771879 6.533119 6.569728 6.831552 25 C 7.327774 5.581744 5.284431 5.209910 5.523928 26 C 3.187208 2.502791 1.520213 2.534748 3.001528 27 C 3.555852 3.558565 2.529320 3.631781 3.688249 28 C 4.184574 4.691411 3.804238 4.784253 4.697960 29 C 4.495112 5.048624 4.346950 5.135722 5.138530 30 C 4.203073 4.366669 3.844396 4.425733 4.666689 31 C 3.554316 3.092161 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157680 6.595072 7.551894 33 H 1.080665 2.847931 3.525235 4.801866 5.820935 34 H 4.360273 2.662464 1.921359 2.473356 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080592 5.685866 5.840308 4.953290 5.697773 37 H 8.532669 6.468050 6.753799 6.299239 7.052737 38 H 9.994893 8.253509 8.483006 8.258007 8.858137 39 H 8.549758 7.241470 6.880625 7.045290 7.165101 40 H 6.793958 5.116292 4.578751 4.582249 4.736427 41 H 3.860267 3.802170 2.722792 3.875182 3.838265 42 H 5.319199 6.093755 5.431267 6.189510 6.109923 43 H 4.867435 5.049421 4.694513 5.099548 5.380122 44 H 2.728889 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752678 4.187709 46 H 5.986654 4.210569 2.772100 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233669 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971915 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532129 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202886 6.705507 27 C 4.868909 7.214644 6.516518 10.420475 7.309294 28 C 6.129235 8.515844 7.875813 11.752679 8.693908 29 C 6.577103 8.976995 8.524247 12.810469 9.495459 30 C 5.864677 8.201589 7.933837 12.642359 9.045036 31 C 4.513858 6.829844 6.574513 11.406907 7.713148 32 H 6.755930 7.922126 7.025837 8.792072 7.098703 33 H 5.677230 7.564807 7.155649 11.189731 8.006913 34 H 2.414119 4.133193 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611605 2.942188 37 H 4.824491 2.746921 2.727942 4.584454 2.163159 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889413 7.110836 6.237090 9.648542 6.840814 42 H 7.644919 10.048519 9.604235 13.825680 10.568111 43 H 6.509881 8.765173 8.638860 13.542564 9.826036 44 H 3.360270 5.081040 4.953762 9.799816 6.063669 45 H 2.558334 3.871802 3.485470 8.044568 4.414994 46 H 2.756293 4.798088 4.169255 8.518663 5.050782 47 H 2.703063 4.532836 4.421248 9.433387 5.597161 48 H 3.435157 5.726934 5.397136 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968317 9.000097 8.949855 7.850088 6.650118 27 C 8.627752 9.521521 9.269802 8.058635 6.990207 28 C 10.014051 10.905864 10.628786 9.396874 8.355500 29 C 10.780571 11.773513 11.623183 10.445099 9.320354 30 C 10.267468 11.363728 11.377371 10.291974 9.074165 31 C 8.911810 10.034684 10.111073 9.076992 7.824280 32 H 7.857766 8.289008 8.012317 7.262521 6.775608 33 H 9.011317 9.968473 10.027296 9.136155 8.088015 34 H 5.030852 5.921355 5.768618 4.661692 3.471563 35 H 6.797868 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175352 8.952801 8.569351 7.307107 6.342387 42 H 11.859162 12.839657 12.659853 11.461976 10.360766 43 H 11.003047 12.152183 12.248667 11.208361 9.956996 44 H 7.009276 8.164469 8.485026 7.726630 6.497983 45 H 5.333816 6.431472 6.739752 6.042060 4.861268 46 H 6.415249 7.394215 7.256328 6.089871 4.862524 47 H 6.811409 7.960729 8.092714 7.110433 5.798616 48 H 7.818391 8.910810 8.889418 7.764966 6.488755 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510030 5.415687 6.192590 6.978559 7.052513 33 H 3.027601 3.504095 3.871759 3.856791 3.417808 34 H 3.192660 3.612266 4.998906 5.878781 5.632189 35 H 2.761654 4.047871 5.008920 5.062020 4.101707 36 H 7.271860 8.290301 9.587221 10.018907 9.199188 37 H 8.272505 9.073957 10.447294 11.099696 10.461641 38 H 9.975713 10.540554 11.925866 12.764769 12.310683 39 H 8.076077 8.098259 9.380639 10.521387 10.511072 40 H 5.840835 6.068431 7.411613 8.423079 8.265740 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976415 4.906602 4.958909 4.029720 45 H 3.453155 4.465321 5.684105 6.108457 5.413440 46 H 3.330103 3.685631 4.786430 5.491665 5.258169 47 H 4.009354 4.749059 5.679861 6.002818 5.434003 48 H 2.665142 3.207540 3.967091 4.283922 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367510 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428419 4.980529 4.932078 0.000000 35 H 2.821927 7.100081 4.716075 3.479358 0.000000 36 H 7.828977 8.726830 8.489369 5.173017 5.219205 37 H 9.082148 8.318477 9.186219 5.559781 6.815247 38 H 10.966875 9.037748 10.805003 6.943637 8.936749 39 H 9.374890 7.315586 9.416673 4.961793 8.060792 40 H 7.074121 6.428896 7.512066 2.703579 5.604222 41 H 3.371227 5.059695 4.087944 3.175954 4.531263 42 H 3.392060 7.736263 4.618904 6.934166 6.071243 43 H 2.137743 7.857255 3.943004 6.552919 4.572526 44 H 2.796424 5.163137 2.685933 3.641471 2.566122 45 H 4.096029 4.612437 3.793750 2.552435 3.055011 46 H 4.260370 7.308493 6.156622 2.616858 3.063772 47 H 4.433687 8.528813 6.746334 3.864069 2.517577 48 H 3.080085 7.765528 5.621137 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304077 4.963808 4.307661 0.000000 40 H 4.757205 4.302147 4.962719 2.477869 0.000000 41 H 8.186046 8.732882 9.992853 7.244891 5.378714 42 H 11.087040 12.184223 13.835386 11.496059 9.443880 43 H 9.714281 11.113984 13.068409 11.479263 9.188695 44 H 5.967050 7.011942 8.965516 8.253117 6.074403 45 H 4.770649 5.427634 7.243605 6.626992 4.574442 46 H 5.814309 6.861339 8.425342 6.309385 3.968383 47 H 5.432831 7.012115 8.900824 7.515792 5.117382 48 H 6.732153 8.111852 9.907824 8.018695 5.635105 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955477 4.508715 0.000000 45 H 4.539955 7.164073 6.067125 1.773242 0.000000 46 H 3.523944 6.455649 6.093237 4.759039 4.400001 47 H 4.917064 6.926139 6.014926 4.912515 4.844434 48 H 3.562904 5.188875 4.586886 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970104630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426070276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000008 -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 4.00D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 2727 2710. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2429 95. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000178 -0.000003046 -0.000001896 2 9 -0.000000417 -0.000001597 -0.000000892 3 9 0.000002186 0.000002696 0.000001278 4 8 0.000000637 0.000000742 0.000000315 5 7 -0.000002066 0.000000887 0.000000822 6 7 -0.000002102 0.000001312 0.000001327 7 7 -0.000002905 0.000002193 0.000001979 8 7 0.000000384 -0.000000903 -0.000000680 9 7 0.000000106 0.000001874 0.000001190 10 6 -0.000002698 0.000002282 0.000002049 11 6 -0.000002382 0.000001102 0.000001156 12 6 -0.000001489 -0.000000452 0.000000006 13 6 0.000000231 -0.000000106 -0.000000168 14 6 0.000000758 -0.000001302 -0.000000938 15 6 0.000002316 -0.000001050 -0.000001106 16 6 0.000000321 -0.000001636 -0.000001157 17 6 -0.000000431 -0.000002522 -0.000001633 18 6 0.000000024 -0.000001447 -0.000000858 19 6 -0.000000053 0.000001404 0.000000712 20 6 0.000000030 -0.000000716 -0.000000413 21 6 -0.000000720 -0.000001104 -0.000000609 22 6 -0.000000488 -0.000000537 -0.000000221 23 6 0.000000036 0.000000628 0.000000475 24 6 0.000000750 0.000001031 0.000000635 25 6 0.000000797 0.000000337 0.000000099 26 6 0.000000447 0.000000254 0.000000041 27 6 0.000001257 0.000001308 0.000000546 28 6 0.000001394 0.000001632 0.000000879 29 6 0.000001170 0.000000949 0.000000325 30 6 0.000000512 -0.000000168 -0.000000211 31 6 0.000000070 -0.000000495 -0.000000270 32 1 -0.000002992 0.000003052 0.000002535 33 1 -0.000002268 0.000000722 0.000000941 34 1 0.000000583 0.000000391 0.000000282 35 1 0.000000341 -0.000001933 -0.000001348 36 1 -0.000000673 -0.000003192 -0.000001888 37 1 -0.000001322 -0.000001922 -0.000000996 38 1 -0.000001262 -0.000000746 -0.000000269 39 1 0.000001327 0.000001878 0.000000942 40 1 0.000001301 0.000000677 0.000000159 41 1 0.000001450 0.000001893 0.000000912 42 1 0.000001380 0.000001227 0.000000523 43 1 0.000000161 -0.000000748 -0.000000515 44 1 -0.000001852 -0.000000996 -0.000000356 45 1 -0.000001716 -0.000000602 -0.000000039 46 1 0.000002711 -0.000000409 -0.000000796 47 1 0.000002724 -0.000001920 -0.000001763 48 1 0.000002607 -0.000000918 -0.000001104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003192 RMS 0.000001352 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 0.000000043 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 17 47 DE= -2.18D-11 DEPred=-6.16D-12 R= 3.55D+00 Trust test= 3.55D+00 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00250 0.00293 0.00351 0.00497 0.00652 Eigenvalues --- 0.00876 0.00959 0.01481 0.01559 0.01655 Eigenvalues --- 0.01809 0.01897 0.02043 0.02064 0.02124 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02191 Eigenvalues --- 0.02197 0.02205 0.02216 0.02224 0.02232 Eigenvalues --- 0.02236 0.02240 0.02251 0.02289 0.02442 Eigenvalues --- 0.02486 0.02538 0.03186 0.03563 0.04698 Eigenvalues --- 0.04790 0.04902 0.05217 0.05489 0.05551 Eigenvalues --- 0.05637 0.06018 0.06441 0.06710 0.07208 Eigenvalues --- 0.07316 0.08450 0.08483 0.09369 0.12595 Eigenvalues --- 0.15019 0.15662 0.15716 0.15895 0.15982 Eigenvalues --- 0.15999 0.16000 0.16002 0.16006 0.16014 Eigenvalues --- 0.16018 0.16095 0.16138 0.16878 0.18365 Eigenvalues --- 0.19223 0.20587 0.21126 0.22007 0.22124 Eigenvalues --- 0.22674 0.22954 0.23403 0.23662 0.23948 Eigenvalues --- 0.24296 0.24744 0.24926 0.24969 0.25016 Eigenvalues --- 0.25197 0.25591 0.25790 0.25994 0.26922 Eigenvalues --- 0.27708 0.28913 0.29724 0.30169 0.30528 Eigenvalues --- 0.31818 0.33441 0.34381 0.34468 0.34542 Eigenvalues --- 0.34616 0.34744 0.34900 0.34963 0.35298 Eigenvalues --- 0.35361 0.35387 0.35417 0.35431 0.35447 Eigenvalues --- 0.35677 0.35922 0.35950 0.36514 0.37046 Eigenvalues --- 0.40726 0.41363 0.41885 0.42195 0.42323 Eigenvalues --- 0.42845 0.43704 0.45376 0.46249 0.46489 Eigenvalues --- 0.46796 0.46933 0.47127 0.47280 0.47710 Eigenvalues --- 0.47814 0.48337 0.49598 0.50058 0.52244 Eigenvalues --- 0.52592 0.54151 0.54524 0.55988 0.59376 Eigenvalues --- 0.63913 0.67589 1.25767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-3.51450503D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50405104D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 -0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 -0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 -0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 -0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11957 A78 2.08230 0.00000 0.00000 0.00000 0.00000 2.08230 A79 2.11936 0.00000 0.00000 0.00000 0.00000 2.11936 A80 2.08153 -0.00000 0.00000 -0.00000 -0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 -0.00000 0.00000 -0.00000 -0.00000 2.14549 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D2 3.14069 0.00000 0.00000 0.00001 0.00001 3.14069 D3 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D4 -3.10973 -0.00000 0.00000 0.00000 0.00000 -3.10973 D5 1.28137 -0.00000 0.00000 0.00000 0.00000 1.28137 D6 -0.82922 0.00000 0.00000 0.00000 0.00000 -0.82922 D7 -2.93627 -0.00000 0.00000 0.00000 0.00000 -2.93627 D8 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D9 3.06121 0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 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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=-1.080896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995616 7.983399 6.705350 2 9 0 -2.015821 10.796382 2.824370 3 9 0 2.461922 9.478506 0.052749 4 8 0 1.049065 8.394233 4.505522 5 7 0 1.083578 11.158343 5.096598 6 7 0 2.107072 10.873414 5.928122 7 7 0 2.704415 12.485612 4.457005 8 7 0 -0.529293 7.361544 6.476195 9 7 0 3.815240 4.266417 11.913514 10 6 0 3.051361 11.696202 5.506323 11 6 0 1.457775 12.111899 4.225243 12 6 0 -0.144643 10.403712 5.144056 13 6 0 -0.084433 9.167516 4.203925 14 6 0 -1.387738 8.321463 4.371861 15 6 0 -1.376290 7.099201 3.446650 16 6 0 -1.519536 7.873710 5.799363 17 6 0 -2.201481 7.296361 8.061293 18 6 0 -0.888084 7.035866 7.764224 19 6 0 3.016496 4.738407 11.211700 20 6 0 0.111994 6.451374 8.664038 21 6 0 -0.089763 6.418199 10.052230 22 6 0 0.857438 5.854183 10.892030 23 6 0 2.034937 5.317646 10.349717 24 6 0 2.252399 5.352650 8.964995 25 6 0 1.295643 5.915963 8.134335 26 6 0 0.061841 9.644871 2.768034 27 6 0 1.202559 9.324518 2.032183 28 6 0 1.349020 9.801981 0.737674 29 6 0 0.392154 10.601098 0.127936 30 6 0 -0.751293 10.927086 0.851523 31 6 0 -0.895473 10.448474 2.144773 32 1 0 4.023660 11.731617 5.978914 33 1 0 0.798728 12.498504 3.461024 34 1 0 0.851652 7.943409 5.351501 35 1 0 -2.242821 8.955940 4.124735 36 1 0 -2.739592 7.103878 8.978928 37 1 0 -0.985758 6.852643 10.484252 38 1 0 0.697639 5.833836 11.965117 39 1 0 3.164646 4.936606 8.549741 40 1 0 1.455224 5.938293 7.061675 41 1 0 1.971929 8.707475 2.479590 42 1 0 0.541103 10.957482 -0.885613 43 1 0 -1.532117 11.548533 0.425907 44 1 0 -0.974367 11.057404 4.872953 45 1 0 -0.277743 10.078344 6.177002 46 1 0 -0.497663 6.482879 3.650290 47 1 0 -2.273070 6.493702 3.600653 48 1 0 -1.346250 7.412240 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892329 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622496 4.241476 4.795727 0.000000 5 N 5.413703 3.860092 5.492003 2.826811 0.000000 6 N 5.915547 5.161149 6.049107 3.047869 1.349132 7 N 7.603640 5.272535 5.338442 4.413833 2.190396 8 N 2.553814 5.229122 7.395239 2.727858 4.349750 9 N 9.344981 12.619599 13.025939 8.920142 10.071294 10 C 7.196423 5.803351 5.916679 3.989209 2.080706 11 C 6.559584 3.969748 5.035154 3.750552 1.344824 12 C 4.052604 3.006068 5.794100 2.422946 1.442306 13 C 4.016746 2.878652 4.879846 1.404900 2.474775 14 C 2.853897 2.985706 5.900285 2.441551 3.831518 15 C 3.744749 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199869 7.172932 2.922787 4.249577 17 C 1.715008 6.301586 9.520812 4.941141 5.873324 18 C 2.541795 6.309947 8.755334 4.027014 5.291361 19 C 8.184293 11.505242 12.136651 7.887248 9.074482 20 C 3.980050 7.583431 9.425497 4.684662 5.985496 21 C 4.700578 8.667188 10.764116 5.997300 6.957297 22 C 6.075185 9.887775 11.541234 6.875758 7.859534 23 C 6.759742 10.151652 11.114073 6.677720 7.912906 24 C 6.290349 9.249822 9.823172 5.530474 7.073663 25 C 4.973046 7.935995 8.908645 4.401239 6.062620 26 C 5.254616 2.376096 3.627787 2.357450 2.959181 27 C 6.423532 3.626557 2.351142 2.646960 3.573193 28 C 7.602385 4.082313 1.346221 4.033411 4.572788 29 C 7.848039 3.620392 2.355802 4.946215 5.047394 30 C 6.926007 2.346963 3.614025 4.796701 4.630431 31 C 5.593395 1.355755 4.073021 3.684327 3.624062 32 H 7.990437 6.877583 6.529546 4.707147 3.122692 33 H 6.731187 3.350259 4.847983 4.242486 2.133606 34 H 4.078722 4.769513 5.746849 0.978721 3.233352 35 H 2.858690 2.264886 6.244097 3.361105 4.106096 36 H 2.451175 7.213669 10.600532 6.002524 6.791745 37 H 4.426989 8.676860 11.295925 6.500940 7.200557 38 H 6.776864 10.749092 12.581765 7.894599 8.699188 39 H 7.115726 9.692992 9.660308 5.725957 7.413842 40 H 4.911151 7.321472 7.916539 3.567986 5.590042 41 H 6.561847 4.514926 2.593094 2.248155 3.693867 42 H 8.886859 4.508634 2.599507 5.991043 6.010114 43 H 7.367728 2.559751 4.514045 5.766747 5.367445 44 H 4.110065 2.312888 6.126611 3.364782 2.072521 45 H 3.472000 3.844039 6.735877 2.718546 2.046183 46 H 4.221933 4.646854 5.538522 2.603280 5.143160 47 H 3.518581 4.379708 6.626977 3.932860 5.938334 48 H 4.645940 3.475779 4.927481 3.337078 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425386 6.386711 0.000000 9 N 9.077178 11.152965 7.617034 0.000000 10 C 1.321581 1.358163 5.705348 9.840595 0.000000 11 C 2.203459 1.321926 5.619706 11.234712 2.086501 12 C 2.430144 3.594924 3.343253 9.958545 3.466441 13 C 3.268890 4.341831 2.936435 9.933076 4.233640 14 C 4.598706 5.838930 2.467102 10.019526 5.690472 15 C 5.704051 6.832745 3.156639 10.327848 6.706621 16 C 4.708194 6.396354 1.304223 8.880047 5.965771 17 C 5.992441 7.999190 2.304994 7.760225 7.312921 18 C 5.202788 7.317341 1.376159 6.856217 6.506618 19 C 8.147488 10.283117 6.471358 1.163318 8.997970 20 C 5.569561 7.799475 2.454855 5.389542 6.791117 21 C 6.456260 8.713637 3.724394 4.831521 7.641286 22 C 7.169005 9.423201 4.867726 3.508992 8.243077 23 C 7.100863 9.303332 5.075132 2.592301 8.073262 24 C 6.302583 8.450174 4.238819 3.509436 7.269209 25 C 5.486539 7.659483 2.858237 4.832346 6.587880 26 C 3.959601 4.231505 4.394711 11.254136 4.543503 27 C 4.289005 4.257682 5.157695 11.403999 4.594846 28 C 5.353817 4.782510 6.512635 12.713148 5.406113 29 C 6.054523 5.257260 7.186388 13.811066 6.098990 30 C 5.826232 5.231675 6.663280 13.696181 6.059611 31 C 4.848668 4.738728 5.331458 12.483467 5.332386 32 H 2.100572 2.150610 6.330420 9.538980 1.081648 33 H 3.230984 2.150299 6.102726 12.178308 3.146632 34 H 3.239367 4.986428 1.873636 8.084747 4.352717 35 H 5.084337 6.086390 3.317777 10.925054 6.119329 36 H 6.856163 8.890898 3.348953 7.721969 8.166000 37 H 6.818396 9.037446 4.065939 5.637459 8.033565 38 H 7.989315 10.229615 5.828165 3.489828 9.034565 39 H 6.575488 8.599407 4.881096 3.491045 7.413998 40 H 5.105415 7.156268 2.511322 5.648467 6.174163 41 H 4.074547 4.326781 4.903111 10.588660 4.388483 42 H 6.991874 5.963109 8.262731 14.809050 6.906804 43 H 6.631278 5.922506 7.425801 14.614669 6.844027 44 H 3.262284 3.968152 4.053130 10.891618 4.125010 45 H 2.526147 4.200785 2.744777 9.134472 3.761676 46 H 5.590166 6.851051 2.959526 9.580956 6.574129 47 H 6.616996 7.836561 3.473133 10.541916 7.684215 48 H 6.029471 6.810233 4.157804 11.271591 6.880557 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810790 3.913814 2.553485 1.532995 0.000000 16 C 5.413362 2.953078 2.505769 1.501871 2.481056 17 C 7.162042 4.732492 4.781464 3.914705 4.691987 18 C 6.617670 4.331324 4.226762 3.662040 4.345549 19 C 10.276604 8.882837 8.851084 8.889262 9.228538 20 C 7.318167 5.298784 5.225765 4.916219 5.464046 21 C 8.292579 6.322776 6.462310 6.129742 6.764066 22 C 9.163267 7.398755 7.523034 7.323994 7.872311 23 C 9.165379 7.597206 7.555395 7.514811 7.903337 24 C 8.293619 6.771898 6.533129 6.569728 6.831541 25 C 7.327818 5.581763 5.284442 5.209911 5.523918 26 C 3.187211 2.502790 1.520213 2.534749 3.001530 27 C 3.555860 3.558563 2.529320 3.631784 3.688254 28 C 4.184577 4.691408 3.804238 4.784255 4.697967 29 C 4.495107 5.048621 4.346950 5.135723 5.138535 30 C 4.203064 4.366667 3.844396 4.425733 4.666691 31 C 3.554309 3.092159 2.557097 3.118721 3.625424 32 H 3.131093 4.453658 5.157678 6.595074 7.551894 33 H 1.080665 2.847929 3.525246 4.801868 5.820944 34 H 4.360293 2.662466 1.921360 2.473355 3.050389 35 H 4.864626 2.745434 2.170178 1.093068 2.158276 36 H 8.080575 5.685851 5.840302 4.953290 5.697781 37 H 8.532633 6.468018 6.753779 6.299233 7.052740 38 H 9.994875 8.253488 8.482992 8.258003 8.858137 39 H 8.549826 7.241501 6.880642 7.045292 7.165086 40 H 6.794024 5.116327 4.578773 4.582252 4.736411 41 H 3.860280 3.802168 2.722792 3.875185 3.838271 42 H 5.319192 6.093752 5.431267 6.189512 6.109929 43 H 4.867421 5.049419 4.694513 5.099547 5.380124 44 H 2.728883 1.090528 2.193458 2.811999 4.226494 45 H 3.310095 1.091126 2.181745 2.752681 4.187711 46 H 5.986666 4.210569 2.772101 2.166400 1.092386 47 H 6.772994 4.711738 3.507613 2.172392 1.092959 48 H 5.769034 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692904 0.000000 20 C 3.590444 2.535640 1.466783 4.226224 0.000000 21 C 4.716952 3.032219 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451260 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451290 2.424686 25 C 4.148506 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217453 5.715871 10.202886 6.705506 27 C 4.868911 7.214643 6.516518 10.420476 7.309295 28 C 6.129237 8.515843 7.875813 11.752680 8.693909 29 C 6.577104 8.976992 8.524246 12.810470 9.495459 30 C 5.864676 8.201584 7.933834 12.642359 9.045034 31 C 4.513856 6.829838 6.574509 11.406907 7.713146 32 H 6.755940 7.922132 7.025855 8.792123 7.098732 33 H 5.677227 7.564788 7.155647 11.189754 8.006919 34 H 2.414119 4.133190 3.109910 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611602 2.942187 37 H 4.824487 2.746925 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409025 39 H 6.175170 5.882376 4.631258 2.673435 3.409732 40 H 3.766759 4.026795 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648543 6.840815 42 H 7.644919 10.048517 9.604234 13.825680 10.568111 43 H 6.509879 8.765166 8.638856 13.542564 9.826034 44 H 3.360261 5.081020 4.953752 9.799818 6.063664 45 H 2.558335 3.871789 3.485465 8.044571 4.414992 46 H 2.756293 4.798093 4.169253 8.518652 5.050777 47 H 2.703065 4.532847 4.421250 9.433378 5.597159 48 H 3.435157 5.726940 5.397136 10.189862 6.503149 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968307 9.000089 8.949855 7.850098 6.650129 27 C 8.627742 9.521513 9.269803 8.058646 6.990219 28 C 10.014041 10.905856 10.628787 9.396885 8.355512 29 C 10.780561 11.773504 11.623184 10.445110 9.320365 30 C 10.267457 11.363719 11.377371 10.291983 9.074174 31 C 8.911799 10.034675 10.111073 9.077001 7.824289 32 H 7.857771 8.289023 8.012363 7.262594 6.775674 33 H 9.011300 9.968465 10.027314 9.136196 8.088054 34 H 5.030842 5.921347 5.768618 4.661701 3.471574 35 H 6.797866 8.064042 8.383722 7.524547 6.151348 36 H 2.940022 4.261493 5.278809 5.290271 4.290408 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175343 8.952793 8.569353 7.307119 6.342400 42 H 11.859152 12.839649 12.659854 11.461987 10.360777 43 H 11.003036 12.152173 12.248666 11.208370 9.957004 44 H 7.009255 8.164454 8.485026 7.726645 6.497998 45 H 5.333797 6.431458 6.739754 6.042078 4.861287 46 H 6.415248 7.394211 7.256318 6.089857 4.862510 47 H 6.811415 7.960732 8.092707 7.110418 5.798601 48 H 7.818389 8.910807 8.889410 7.764955 6.488746 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510016 5.415665 6.192559 6.978528 7.052488 33 H 3.027616 3.504120 3.871781 3.856803 3.417809 34 H 3.192660 3.612267 4.998907 5.878782 5.632190 35 H 2.761654 4.047872 5.008921 5.062020 4.101705 36 H 7.271855 8.290299 9.587219 10.018904 9.199182 37 H 8.272486 9.073939 10.447275 11.099677 10.461621 38 H 9.975699 10.540540 11.925852 12.764754 12.310668 39 H 8.076095 8.098279 9.380659 10.521406 10.511089 40 H 5.840856 6.068455 7.411637 8.423100 8.265758 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976414 4.906602 4.958909 4.029719 45 H 3.453155 4.465318 5.684102 6.108455 5.413440 46 H 3.330107 3.685639 4.786440 5.491673 5.258174 47 H 4.009355 4.749064 5.679867 6.002823 5.434004 48 H 2.665144 3.207545 3.967097 4.283928 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367493 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428420 4.980543 4.932099 0.000000 35 H 2.821924 7.100081 4.716068 3.479358 0.000000 36 H 7.828970 8.726834 8.489344 5.173013 5.219205 37 H 9.082129 8.318457 9.186178 5.559764 6.815242 38 H 10.966861 9.037747 10.804981 6.943625 8.936745 39 H 9.374907 7.315684 9.416736 4.961809 8.060796 40 H 7.074139 6.428984 7.512127 2.703606 5.604226 41 H 3.371227 5.059675 4.087972 3.175956 4.531264 42 H 3.392060 7.736227 4.618914 6.934167 6.071243 43 H 2.137743 7.857230 3.942996 6.552919 4.572523 44 H 2.796424 5.163137 2.685922 3.641472 2.566117 45 H 4.096029 4.612442 3.793745 2.552436 3.055016 46 H 4.260372 7.308496 6.156638 2.616853 3.063773 47 H 4.433687 8.528816 6.746339 3.864066 2.517576 48 H 3.080087 7.765521 5.621148 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324877 0.000000 38 H 4.727038 2.462672 0.000000 39 H 6.304070 4.963808 4.307660 0.000000 40 H 4.757198 4.302147 4.962720 2.477870 0.000000 41 H 8.186046 8.732865 9.992839 7.244913 5.378741 42 H 11.087037 12.184204 13.835371 11.496079 9.443901 43 H 9.714274 11.113964 13.068395 11.479279 9.188712 44 H 5.967028 7.011906 8.965492 8.253143 6.074431 45 H 4.770633 5.427599 7.243583 6.627021 4.574478 46 H 5.814316 6.861341 8.425340 6.309366 3.968362 47 H 5.432845 7.012129 8.900831 7.515769 5.117357 48 H 6.732160 8.111853 9.907822 8.018682 5.635092 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955477 4.508715 0.000000 45 H 4.539952 7.164071 6.067125 1.773242 0.000000 46 H 3.523953 6.455657 6.093241 4.759036 4.400001 47 H 4.917071 6.926144 6.014926 4.912510 4.844436 48 H 3.562908 5.188882 4.586889 4.420658 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970639597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426605066 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000011 0.000007 -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 1894. 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 3.66D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2790 2671. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000293 -0.000003011 -0.000001875 2 9 -0.000000487 -0.000001539 -0.000000932 3 9 0.000002170 0.000002677 0.000001289 4 8 0.000000656 0.000000758 0.000000371 5 7 -0.000002040 0.000000691 0.000000902 6 7 -0.000002317 0.000001512 0.000001335 7 7 -0.000002684 0.000002215 0.000001922 8 7 0.000000366 -0.000000854 -0.000000699 9 7 0.000000087 0.000001892 0.000001174 10 6 -0.000002724 0.000002243 0.000002004 11 6 -0.000002463 0.000001041 0.000001236 12 6 -0.000001352 -0.000000332 0.000000030 13 6 0.000000016 -0.000000110 -0.000000138 14 6 0.000000780 -0.000001266 -0.000000986 15 6 0.000002289 -0.000001110 -0.000001167 16 6 0.000000528 -0.000001696 -0.000001057 17 6 -0.000000356 -0.000002596 -0.000001585 18 6 0.000000049 -0.000001416 -0.000000916 19 6 0.000000150 0.000001276 0.000000903 20 6 -0.000000002 -0.000000717 -0.000000516 21 6 -0.000000721 -0.000001123 -0.000000579 22 6 -0.000000768 -0.000000434 -0.000000145 23 6 0.000000086 0.000000622 0.000000375 24 6 0.000000782 0.000001069 0.000000476 25 6 0.000000726 0.000000399 0.000000084 26 6 0.000000548 0.000000171 0.000000046 27 6 0.000001167 0.000001288 0.000000647 28 6 0.000001423 0.000001673 0.000000778 29 6 0.000001161 0.000000922 0.000000362 30 6 0.000000454 -0.000000162 -0.000000156 31 6 0.000000172 -0.000000480 -0.000000365 32 1 -0.000002985 0.000003046 0.000002537 33 1 -0.000002282 0.000000755 0.000000887 34 1 0.000000548 0.000000461 0.000000161 35 1 0.000000362 -0.000001974 -0.000001319 36 1 -0.000000734 -0.000003185 -0.000001907 37 1 -0.000001318 -0.000001974 -0.000000987 38 1 -0.000001267 -0.000000781 -0.000000236 39 1 0.000001373 0.000001899 0.000000940 40 1 0.000001333 0.000000695 0.000000194 41 1 0.000001470 0.000001874 0.000000918 42 1 0.000001384 0.000001224 0.000000515 43 1 0.000000177 -0.000000749 -0.000000515 44 1 -0.000001825 -0.000001011 -0.000000269 45 1 -0.000001693 -0.000000652 -0.000000100 46 1 0.000002717 -0.000000405 -0.000000786 47 1 0.000002732 -0.000001902 -0.000001752 48 1 0.000002606 -0.000000922 -0.000001100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003185 RMS 0.000001352 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 0.000000032 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= -2.73D-12 DEPred=-1.08D-11 R= 2.52D-01 Trust test= 2.52D-01 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00236 0.00287 0.00341 0.00459 0.00717 Eigenvalues --- 0.00869 0.00954 0.01463 0.01569 0.01656 Eigenvalues --- 0.01809 0.01897 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02192 Eigenvalues --- 0.02197 0.02206 0.02216 0.02225 0.02231 Eigenvalues --- 0.02235 0.02241 0.02250 0.02289 0.02444 Eigenvalues --- 0.02483 0.02529 0.03183 0.03562 0.04697 Eigenvalues --- 0.04789 0.04893 0.05218 0.05502 0.05557 Eigenvalues --- 0.05637 0.06020 0.06437 0.06728 0.07274 Eigenvalues --- 0.07332 0.08456 0.08480 0.09374 0.12628 Eigenvalues --- 0.15197 0.15668 0.15706 0.15896 0.15981 Eigenvalues --- 0.15998 0.16000 0.16002 0.16006 0.16014 Eigenvalues --- 0.16018 0.16089 0.16147 0.16931 0.18368 Eigenvalues --- 0.19255 0.20507 0.21140 0.22007 0.22079 Eigenvalues --- 0.22626 0.22954 0.23411 0.23666 0.23954 Eigenvalues --- 0.24289 0.24742 0.24920 0.24967 0.25015 Eigenvalues --- 0.25197 0.25586 0.25786 0.25994 0.26914 Eigenvalues --- 0.27841 0.28905 0.29740 0.30172 0.30537 Eigenvalues --- 0.31843 0.33435 0.34380 0.34468 0.34541 Eigenvalues --- 0.34615 0.34745 0.34905 0.34971 0.35298 Eigenvalues --- 0.35361 0.35387 0.35412 0.35430 0.35448 Eigenvalues --- 0.35678 0.35922 0.35951 0.36516 0.37061 Eigenvalues --- 0.40837 0.41362 0.41880 0.42196 0.42318 Eigenvalues --- 0.42861 0.43737 0.45378 0.46178 0.46501 Eigenvalues --- 0.46782 0.46937 0.47111 0.47313 0.47710 Eigenvalues --- 0.47812 0.48390 0.49583 0.50110 0.52241 Eigenvalues --- 0.52542 0.54129 0.54467 0.55993 0.59380 Eigenvalues --- 0.64009 0.67631 1.25755 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.33067414D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36017404D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -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 0.000128 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.901489D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983386 6.705347 2 9 0 -2.015821 10.796393 2.824372 3 9 0 2.461906 9.478490 0.052738 4 8 0 1.049061 8.394236 4.505519 5 7 0 1.083587 11.158337 5.096602 6 7 0 2.107069 10.873407 5.928141 7 7 0 2.704445 12.485582 4.457012 8 7 0 -0.529293 7.361552 6.476196 9 7 0 3.815249 4.266440 11.913518 10 6 0 3.051371 11.696181 5.506343 11 6 0 1.457803 12.111878 4.225239 12 6 0 -0.144641 10.403716 5.144055 13 6 0 -0.084437 9.167520 4.203923 14 6 0 -1.387742 8.321470 4.371863 15 6 0 -1.376300 7.099208 3.446650 16 6 0 -1.519538 7.873713 5.799364 17 6 0 -2.201486 7.296347 8.061288 18 6 0 -0.888086 7.035864 7.764222 19 6 0 3.016504 4.738426 11.211703 20 6 0 0.111994 6.451376 8.664037 21 6 0 -0.089777 6.418173 10.052226 22 6 0 0.857426 5.854162 10.892027 23 6 0 2.034943 5.317659 10.349718 24 6 0 2.252419 5.352692 8.964999 25 6 0 1.295660 5.915999 8.134338 26 6 0 0.061836 9.644873 2.768032 27 6 0 1.202550 9.324513 2.032177 28 6 0 1.349008 9.801973 0.737667 29 6 0 0.392145 10.601094 0.127931 30 6 0 -0.751299 10.927088 0.851522 31 6 0 -0.895476 10.448479 2.144772 32 1 0 4.023665 11.731592 5.978944 33 1 0 0.798769 12.498482 3.461009 34 1 0 0.851649 7.943414 5.351500 35 1 0 -2.242824 8.955949 4.124740 36 1 0 -2.739600 7.103857 8.978920 37 1 0 -0.985787 6.852590 10.484247 38 1 0 0.697614 5.833793 11.965112 39 1 0 3.164679 4.936674 8.549748 40 1 0 1.455253 5.938350 7.061681 41 1 0 1.971918 8.707466 2.479582 42 1 0 0.541091 10.957475 -0.885619 43 1 0 -1.532120 11.548539 0.425907 44 1 0 -0.974359 11.057414 4.872951 45 1 0 -0.277745 10.078348 6.177000 46 1 0 -0.497673 6.482885 3.650285 47 1 0 -2.273080 6.493711 3.600655 48 1 0 -1.346263 7.412249 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892339 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622499 4.241476 4.795727 0.000000 5 N 5.413715 3.860098 5.492013 2.826805 0.000000 6 N 5.915549 5.161156 6.049137 3.047872 1.349132 7 N 7.603653 5.272549 5.338450 4.413815 2.190396 8 N 2.553814 5.229123 7.395236 2.727857 4.349740 9 N 9.344982 12.619597 13.025940 8.920142 10.071274 10 C 7.196428 5.803362 5.916707 3.989202 2.080706 11 C 6.559601 3.969760 5.035149 3.750533 1.344824 12 C 4.052619 3.006067 5.794104 2.422946 1.442306 13 C 4.016751 2.878652 4.879846 1.404901 2.474774 14 C 2.853896 2.985709 5.900282 2.441551 3.831518 15 C 3.744740 3.803340 5.649021 2.946299 5.024929 16 C 1.735412 4.199873 7.172929 2.922787 4.249575 17 C 1.715008 6.301594 9.520811 4.941144 5.873332 18 C 2.541795 6.309951 8.755333 4.027016 5.291358 19 C 8.184294 11.505241 12.136651 7.887248 9.074463 20 C 3.980050 7.583433 9.425496 4.684663 5.985488 21 C 4.700577 8.667199 10.764125 5.997311 6.957309 22 C 6.075184 9.887783 11.541243 6.875767 7.859540 23 C 6.759743 10.151652 11.114072 6.677720 7.912889 24 C 6.290351 9.249814 9.823161 5.530463 7.073626 25 C 4.973048 7.935987 8.908633 4.401227 6.062584 26 C 5.254621 2.376096 3.627787 2.357450 2.959187 27 C 6.423533 3.626557 2.351142 2.646959 3.573200 28 C 7.602386 4.082314 1.346221 4.033411 4.572798 29 C 7.848041 3.620392 2.355802 4.946215 5.047405 30 C 6.926012 2.346963 3.614025 4.796700 4.630441 31 C 5.593401 1.355755 4.073021 3.684327 3.624070 32 H 7.990438 6.877594 6.529585 4.707143 3.122692 33 H 6.731212 3.350272 4.847956 4.242462 2.133606 34 H 4.078724 4.769512 5.746848 0.978721 3.233341 35 H 2.858691 2.264889 6.244096 3.361105 4.106098 36 H 2.451174 7.213677 10.600532 6.002528 6.791757 37 H 4.426988 8.676879 11.295942 6.500958 7.200589 38 H 6.776863 10.749105 12.581780 7.894613 8.699205 39 H 7.115728 9.692978 9.660288 5.725938 7.413788 40 H 4.911154 7.321457 7.916516 3.567959 5.589985 41 H 6.561846 4.514926 2.593094 2.248155 3.693872 42 H 8.886861 4.508634 2.599507 5.991043 6.010126 43 H 7.367735 2.559751 4.514045 5.766746 5.367455 44 H 4.110088 2.312887 6.126612 3.364782 2.072522 45 H 3.472012 3.844035 6.735881 2.718547 2.046182 46 H 4.221925 4.646855 5.538511 2.603281 5.143156 47 H 3.518566 4.379711 6.626968 3.932861 5.938333 48 H 4.645932 3.475779 4.927474 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425370 6.386693 0.000000 9 N 9.077149 11.152922 7.617035 0.000000 10 C 1.321581 1.358163 5.705329 9.840552 0.000000 11 C 2.203458 1.321926 5.619694 11.234682 2.086501 12 C 2.430143 3.594925 3.343250 9.958540 3.466440 13 C 3.268895 4.341826 2.936434 9.933075 4.233640 14 C 4.598705 5.838928 2.467103 10.019528 5.690470 15 C 5.704054 6.832740 3.156643 10.327856 6.706621 16 C 4.708187 6.396349 1.304223 8.880048 5.965763 17 C 5.992439 7.999195 2.304994 7.760226 7.312919 18 C 5.202777 7.317332 1.376160 6.856218 6.506604 19 C 8.147460 10.283077 6.471359 1.163318 8.997928 20 C 5.569543 7.799455 2.454855 5.389543 6.791093 21 C 6.456263 8.713642 3.724396 4.831520 7.641285 22 C 7.169002 9.423196 4.867728 3.508992 8.243068 23 C 7.100837 9.303297 5.075133 2.592301 8.073224 24 C 6.302534 8.450113 4.238818 3.509436 7.269146 25 C 5.486492 7.659428 2.858236 4.832346 6.587822 26 C 3.959617 4.231508 4.394710 11.254136 4.543515 27 C 4.289028 4.257684 5.157693 11.403999 4.594864 28 C 5.353844 4.782519 6.512633 12.713148 5.406138 29 C 6.054548 5.257277 7.186387 13.811066 6.099017 30 C 5.826251 5.231694 6.663280 13.696180 6.059633 31 C 4.848682 4.738741 5.331458 12.483466 5.332402 32 H 2.100572 2.150610 6.330398 9.538925 1.081648 33 H 3.230983 2.150300 6.102717 12.178283 3.146632 34 H 3.239360 4.986407 1.873634 8.084748 4.352702 35 H 5.084336 6.086394 3.317776 10.925054 6.119330 36 H 6.856162 8.890908 3.348953 7.721971 8.166001 37 H 6.818418 9.037476 4.065943 5.637458 8.033588 38 H 7.989324 10.229626 5.828168 3.489828 9.034571 39 H 6.575422 8.599321 4.881094 3.491046 7.413912 40 H 5.105347 7.156189 2.511318 5.648467 6.174082 41 H 4.074570 4.326775 4.903108 10.588660 4.388498 42 H 6.991900 5.963129 8.262730 14.809050 6.906834 43 H 6.631295 5.922528 7.425802 14.614668 6.844050 44 H 3.262282 3.968156 4.053132 10.891614 4.125010 45 H 2.526141 4.200785 2.744772 9.134468 3.761672 46 H 5.590169 6.851039 2.959532 9.580968 6.574124 47 H 6.616996 7.836556 3.473137 10.541925 7.684212 48 H 6.029479 6.810231 4.157808 11.271600 6.880562 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413361 2.953081 2.505770 1.501871 2.481056 17 C 7.162053 4.732505 4.781469 3.914705 4.691981 18 C 6.617667 4.331329 4.226764 3.662041 4.345549 19 C 10.276577 8.882832 8.851084 8.889263 9.228546 20 C 7.318156 5.298785 5.225766 4.916220 5.464049 21 C 8.292591 6.322793 6.462320 6.129746 6.764066 22 C 9.163270 7.398767 7.523043 7.323997 7.872313 23 C 9.165356 7.597202 7.555395 7.514812 7.903344 24 C 8.293572 6.771880 6.533119 6.569728 6.831552 25 C 7.327774 5.581744 5.284432 5.209910 5.523928 26 C 3.187208 2.502791 1.520213 2.534748 3.001528 27 C 3.555852 3.558565 2.529320 3.631781 3.688248 28 C 4.184574 4.691411 3.804238 4.784252 4.697960 29 C 4.495112 5.048623 4.346950 5.135722 5.138530 30 C 4.203074 4.366669 3.844396 4.425733 4.666689 31 C 3.554316 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157680 6.595072 7.551895 33 H 1.080665 2.847931 3.525235 4.801866 5.820935 34 H 4.360273 2.662464 1.921359 2.473356 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080591 5.685866 5.840307 4.953290 5.697774 37 H 8.532667 6.468050 6.753798 6.299239 7.052737 38 H 9.994892 8.253509 8.483006 8.258007 8.858137 39 H 8.549758 7.241471 6.880625 7.045290 7.165100 40 H 6.793958 5.116292 4.578751 4.582249 4.736427 41 H 3.860266 3.802171 2.722792 3.875182 3.838265 42 H 5.319199 6.093755 5.431267 6.189510 6.109923 43 H 4.867435 5.049420 4.694513 5.099548 5.380122 44 H 2.728889 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752678 4.187709 46 H 5.986654 4.210569 2.772100 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451260 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532129 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202886 6.705507 27 C 4.868909 7.214644 6.516518 10.420476 7.309295 28 C 6.129235 8.515844 7.875813 11.752680 8.693909 29 C 6.577103 8.976994 8.524247 12.810470 9.495459 30 C 5.864677 8.201589 7.933837 12.642359 9.045036 31 C 4.513858 6.829843 6.574512 11.406907 7.713147 32 H 6.755929 7.922124 7.025836 8.792071 7.098702 33 H 5.677230 7.564807 7.155649 11.189731 8.006912 34 H 2.414119 4.133192 3.109912 7.021433 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746921 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889413 7.110837 6.237090 9.648543 6.840814 42 H 7.644918 10.048519 9.604235 13.825680 10.568111 43 H 6.509880 8.765172 8.638859 13.542563 9.826035 44 H 3.360270 5.081039 4.953762 9.799815 6.063669 45 H 2.558334 3.871801 3.485469 8.044568 4.414994 46 H 2.756293 4.798088 4.169255 8.518663 5.050782 47 H 2.703063 4.532836 4.421248 9.433386 5.597161 48 H 3.435157 5.726935 5.397136 10.189870 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968317 9.000097 8.949855 7.850088 6.650118 27 C 8.627752 9.521522 9.269802 8.058636 6.990208 28 C 10.014051 10.905865 10.628787 9.396875 8.355501 29 C 10.780571 11.773513 11.623183 10.445100 9.320355 30 C 10.267468 11.363728 11.377371 10.291974 9.074165 31 C 8.911809 10.034684 10.111073 9.076992 7.824280 32 H 7.857764 8.289007 8.012316 7.262521 6.775608 33 H 9.011316 9.968473 10.027295 9.136155 8.088015 34 H 5.030852 5.921355 5.768618 4.661693 3.471563 35 H 6.797868 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175353 8.952802 8.569352 7.307108 6.342388 42 H 11.859162 12.839658 12.659854 11.461977 10.360766 43 H 11.003047 12.152182 12.248666 11.208361 9.956996 44 H 7.009275 8.164468 8.485026 7.726630 6.497984 45 H 5.333816 6.431472 6.739752 6.042060 4.861268 46 H 6.415249 7.394215 7.256328 6.089871 4.862523 47 H 6.811409 7.960729 8.092714 7.110433 5.798616 48 H 7.818391 8.910810 8.889417 7.764966 6.488755 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510031 5.415689 6.192593 6.978561 7.052515 33 H 3.027601 3.504094 3.871758 3.856790 3.417808 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761654 4.047871 5.008920 5.062020 4.101706 36 H 7.271860 8.290301 9.587221 10.018907 9.199187 37 H 8.272505 9.073957 10.447294 11.099696 10.461640 38 H 9.975712 10.540554 11.925867 12.764769 12.310682 39 H 8.076077 8.098260 9.380640 10.521388 10.511072 40 H 5.840835 6.068432 7.411615 8.423080 8.265740 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976415 4.906602 4.958909 4.029719 45 H 3.453155 4.465321 5.684105 6.108457 5.413440 46 H 3.330104 3.685631 4.786431 5.491666 5.258169 47 H 4.009354 4.749059 5.679861 6.002818 5.434002 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367511 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428419 4.980528 4.932078 0.000000 35 H 2.821926 7.100081 4.716075 3.479358 0.000000 36 H 7.828976 8.726829 8.489368 5.173017 5.219205 37 H 9.082148 8.318474 9.186218 5.559780 6.815247 38 H 10.966875 9.037746 10.805002 6.943637 8.936749 39 H 9.374891 7.315586 9.416673 4.961793 8.060792 40 H 7.074121 6.428897 7.512066 2.703579 5.604222 41 H 3.371227 5.059697 4.087943 3.175955 4.531262 42 H 3.392060 7.736265 4.618904 6.934166 6.071243 43 H 2.137743 7.857257 3.943004 6.552919 4.572525 44 H 2.796423 5.163137 2.685933 3.641471 2.566122 45 H 4.096028 4.612437 3.793750 2.552435 3.055010 46 H 4.260370 7.308493 6.156621 2.616858 3.063772 47 H 4.433687 8.528813 6.746334 3.864069 2.517577 48 H 3.080085 7.765528 5.621137 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304077 4.963808 4.307661 0.000000 40 H 4.757205 4.302147 4.962719 2.477869 0.000000 41 H 8.186046 8.732883 9.992854 7.244893 5.378715 42 H 11.087039 12.184223 13.835386 11.496061 9.443881 43 H 9.714280 11.113983 13.068408 11.479263 9.188695 44 H 5.967049 7.011941 8.965515 8.253117 6.074404 45 H 4.770648 5.427634 7.243605 6.626992 4.574443 46 H 5.814309 6.861339 8.425341 6.309384 3.968383 47 H 5.432831 7.012115 8.900824 7.515791 5.117382 48 H 6.732153 8.111852 9.907824 8.018695 5.635105 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955477 4.508714 0.000000 45 H 4.539956 7.164073 6.067124 1.773242 0.000000 46 H 3.523944 6.455649 6.093237 4.759039 4.400000 47 H 4.917064 6.926139 6.014925 4.912515 4.844433 48 H 3.562904 5.188875 4.586886 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970530597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426496227 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000012 -0.000007 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 3.89D-15 for 2550. 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 3.66D-15 for 2550. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2949 891. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000136 -0.000003058 -0.000001883 2 9 -0.000000444 -0.000001579 -0.000000922 3 9 0.000002175 0.000002700 0.000001286 4 8 0.000000652 0.000000771 0.000000241 5 7 -0.000002163 0.000000871 0.000000704 6 7 -0.000001995 0.000001306 0.000001476 7 7 -0.000002971 0.000002081 0.000001971 8 7 0.000000412 -0.000000910 -0.000000674 9 7 0.000000025 0.000001921 0.000001120 10 6 -0.000002694 0.000002343 0.000001979 11 6 -0.000002257 0.000001255 0.000001202 12 6 -0.000001529 -0.000000530 -0.000000006 13 6 0.000000234 -0.000000109 -0.000000143 14 6 0.000000758 -0.000001320 -0.000000923 15 6 0.000002316 -0.000001045 -0.000001090 16 6 0.000000248 -0.000001622 -0.000001218 17 6 -0.000000425 -0.000002519 -0.000001652 18 6 -0.000000014 -0.000001468 -0.000000768 19 6 0.000000325 0.000001183 0.000001038 20 6 0.000000032 -0.000000713 -0.000000391 21 6 -0.000000735 -0.000001088 -0.000000697 22 6 -0.000000681 -0.000000441 -0.000000160 23 6 -0.000000115 0.000000713 0.000000368 24 6 0.000000770 0.000001041 0.000000401 25 6 0.000000731 0.000000370 0.000000102 26 6 0.000000482 0.000000236 0.000000069 27 6 0.000001289 0.000001298 0.000000525 28 6 0.000001372 0.000001641 0.000000881 29 6 0.000001178 0.000000940 0.000000337 30 6 0.000000535 -0.000000171 -0.000000231 31 6 0.000000032 -0.000000458 -0.000000292 32 1 -0.000003016 0.000003043 0.000002527 33 1 -0.000002275 0.000000710 0.000000955 34 1 0.000000569 0.000000386 0.000000298 35 1 0.000000341 -0.000001939 -0.000001340 36 1 -0.000000653 -0.000003188 -0.000001906 37 1 -0.000001299 -0.000001930 -0.000000992 38 1 -0.000001235 -0.000000761 -0.000000227 39 1 0.000001371 0.000001851 0.000000959 40 1 0.000001310 0.000000669 0.000000166 41 1 0.000001454 0.000001885 0.000000924 42 1 0.000001377 0.000001225 0.000000534 43 1 0.000000161 -0.000000751 -0.000000512 44 1 -0.000001844 -0.000000986 -0.000000357 45 1 -0.000001710 -0.000000597 -0.000000008 46 1 0.000002713 -0.000000411 -0.000000797 47 1 0.000002722 -0.000001924 -0.000001765 48 1 0.000002607 -0.000000916 -0.000001108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003188 RMS 0.000001352 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 0.000000049 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 17 49 DE= 6.00D-11 DEPred=-8.90D-12 R=-6.74D+00 Trust test=-6.74D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00294 0.00354 0.00505 0.00639 Eigenvalues --- 0.00877 0.00962 0.01492 0.01562 0.01655 Eigenvalues --- 0.01809 0.01897 0.02043 0.02064 0.02124 Eigenvalues --- 0.02136 0.02155 0.02170 0.02180 0.02191 Eigenvalues --- 0.02197 0.02205 0.02216 0.02224 0.02232 Eigenvalues --- 0.02237 0.02240 0.02253 0.02289 0.02442 Eigenvalues --- 0.02487 0.02541 0.03184 0.03565 0.04698 Eigenvalues --- 0.04793 0.04908 0.05216 0.05494 0.05551 Eigenvalues --- 0.05638 0.06017 0.06442 0.06708 0.07196 Eigenvalues --- 0.07317 0.08445 0.08485 0.09374 0.12594 Eigenvalues --- 0.15028 0.15646 0.15713 0.15895 0.15983 Eigenvalues --- 0.15998 0.16000 0.16003 0.16006 0.16014 Eigenvalues --- 0.16018 0.16094 0.16140 0.16877 0.18360 Eigenvalues --- 0.19226 0.20600 0.21119 0.22008 0.22129 Eigenvalues --- 0.22680 0.22956 0.23403 0.23662 0.23944 Eigenvalues --- 0.24303 0.24746 0.24921 0.24968 0.25020 Eigenvalues --- 0.25204 0.25589 0.25788 0.25989 0.26941 Eigenvalues --- 0.27763 0.28896 0.29732 0.30169 0.30526 Eigenvalues --- 0.31822 0.33445 0.34384 0.34468 0.34541 Eigenvalues --- 0.34619 0.34749 0.34900 0.34961 0.35297 Eigenvalues --- 0.35361 0.35387 0.35408 0.35431 0.35447 Eigenvalues --- 0.35677 0.35923 0.35949 0.36521 0.37046 Eigenvalues --- 0.41025 0.41364 0.41860 0.42207 0.42314 Eigenvalues --- 0.42860 0.43701 0.45378 0.46094 0.46471 Eigenvalues --- 0.46764 0.46895 0.47117 0.47284 0.47724 Eigenvalues --- 0.47817 0.48324 0.49593 0.50036 0.52233 Eigenvalues --- 0.52682 0.54147 0.54556 0.55988 0.59351 Eigenvalues --- 0.63872 0.67584 1.25804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.24461180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51697777D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000025 0.000004 NO Predicted change in Energy=-1.336028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995615 7.983400 6.705351 2 9 0 -2.015821 10.796381 2.824369 3 9 0 2.461924 9.478507 0.052750 4 8 0 1.049065 8.394233 4.505523 5 7 0 1.083577 11.158344 5.096597 6 7 0 2.107072 10.873416 5.928121 7 7 0 2.704412 12.485615 4.457004 8 7 0 -0.529293 7.361543 6.476195 9 7 0 3.815239 4.266414 11.913514 10 6 0 3.051359 11.696206 5.506322 11 6 0 1.457772 12.111901 4.225243 12 6 0 -0.144644 10.403712 5.144057 13 6 0 -0.084433 9.167516 4.203925 14 6 0 -1.387738 8.321463 4.371861 15 6 0 -1.376289 7.099200 3.446651 16 6 0 -1.519536 7.873709 5.799363 17 6 0 -2.201480 7.296363 8.061294 18 6 0 -0.888084 7.035866 7.764224 19 6 0 3.016496 4.738404 11.211700 20 6 0 0.111994 6.451373 8.664038 21 6 0 -0.089761 6.418202 10.052230 22 6 0 0.857440 5.854186 10.892030 23 6 0 2.034937 5.317645 10.349716 24 6 0 2.252397 5.352645 8.964994 25 6 0 1.295641 5.915958 8.134334 26 6 0 0.061841 9.644871 2.768034 27 6 0 1.202560 9.324518 2.032184 28 6 0 1.349021 9.801982 0.737675 29 6 0 0.392156 10.601098 0.127937 30 6 0 -0.751292 10.927085 0.851523 31 6 0 -0.895472 10.448473 2.144773 32 1 0 4.023659 11.731621 5.978912 33 1 0 0.798724 12.498506 3.461025 34 1 0 0.851652 7.943409 5.351502 35 1 0 -2.242821 8.955939 4.124735 36 1 0 -2.739591 7.103881 8.978929 37 1 0 -0.985755 6.852650 10.484253 38 1 0 0.697642 5.833842 11.965117 39 1 0 3.164642 4.936597 8.549740 40 1 0 1.455221 5.938286 7.061675 41 1 0 1.971930 8.707476 2.479591 42 1 0 0.541105 10.957482 -0.885612 43 1 0 -1.532116 11.548532 0.425906 44 1 0 -0.974368 11.057403 4.872954 45 1 0 -0.277742 10.078343 6.177002 46 1 0 -0.497662 6.482879 3.650290 47 1 0 -2.273069 6.493701 3.600652 48 1 0 -1.346248 7.412239 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892329 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622495 4.241476 4.795727 0.000000 5 N 5.413701 3.860092 5.492002 2.826812 0.000000 6 N 5.915546 5.161149 6.049105 3.047870 1.349132 7 N 7.603638 5.272534 5.338441 4.413834 2.190396 8 N 2.553814 5.229122 7.395238 2.727859 4.349751 9 N 9.344982 12.619600 13.025939 8.920143 10.071297 10 C 7.196422 5.803350 5.916677 3.989211 2.080706 11 C 6.559581 3.969747 5.035154 3.750553 1.344824 12 C 4.052602 3.006069 5.794100 2.422946 1.442306 13 C 4.016745 2.878652 4.879846 1.404900 2.474775 14 C 2.853897 2.985707 5.900285 2.441551 3.831519 15 C 3.744750 3.803339 5.649030 2.946297 5.024929 16 C 1.735412 4.199869 7.172932 2.922787 4.249577 17 C 1.715008 6.301586 9.520812 4.941141 5.873323 18 C 2.541795 6.309947 8.755334 4.027014 5.291361 19 C 8.184293 11.505243 12.136650 7.887248 9.074485 20 C 3.980050 7.583431 9.425496 4.684662 5.985497 21 C 4.700578 8.667188 10.764114 5.997299 6.957296 22 C 6.075185 9.887774 11.541233 6.875757 7.859533 23 C 6.759742 10.151653 11.114072 6.677720 7.912908 24 C 6.290349 9.249823 9.823173 5.530475 7.073667 25 C 4.973046 7.935997 8.908646 4.401241 6.062625 26 C 5.254616 2.376096 3.627787 2.357450 2.959181 27 C 6.423532 3.626557 2.351142 2.646960 3.573192 28 C 7.602385 4.082314 1.346221 4.033411 4.572787 29 C 7.848039 3.620392 2.355802 4.946215 5.047393 30 C 6.926006 2.346963 3.614024 4.796701 4.630430 31 C 5.593394 1.355755 4.073021 3.684327 3.624062 32 H 7.990437 6.877582 6.529543 4.707148 3.122692 33 H 6.731184 3.350258 4.847985 4.242487 2.133606 34 H 4.078721 4.769513 5.746848 0.978721 3.233353 35 H 2.858690 2.264886 6.244097 3.361105 4.106096 36 H 2.451175 7.213669 10.600532 6.002524 6.791744 37 H 4.426989 8.676859 11.295922 6.500937 7.200553 38 H 6.776865 10.749092 12.581763 7.894597 8.699186 39 H 7.115725 9.692995 9.660310 5.725959 7.413849 40 H 4.911150 7.321474 7.916542 3.567990 5.590049 41 H 6.561847 4.514926 2.593094 2.248154 3.693866 42 H 8.886859 4.508634 2.599507 5.991043 6.010112 43 H 7.367728 2.559751 4.514045 5.766746 5.367444 44 H 4.110062 2.312890 6.126612 3.364782 2.072521 45 H 3.471998 3.844041 6.735877 2.718545 2.046183 46 H 4.221934 4.646855 5.538522 2.603279 5.143160 47 H 3.518583 4.379709 6.626977 3.932860 5.938334 48 H 4.645942 3.475779 4.927482 3.337078 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425388 6.386713 0.000000 9 N 9.077182 11.152970 7.617035 0.000000 10 C 1.321581 1.358163 5.705351 9.840601 0.000000 11 C 2.203459 1.321926 5.619708 11.234716 2.086501 12 C 2.430144 3.594924 3.343253 9.958546 3.466441 13 C 3.268890 4.341831 2.936435 9.933076 4.233640 14 C 4.598707 5.838931 2.467102 10.019527 5.690472 15 C 5.704052 6.832746 3.156638 10.327847 6.706622 16 C 4.708195 6.396354 1.304223 8.880048 5.965772 17 C 5.992441 7.999189 2.304994 7.760226 7.312921 18 C 5.202790 7.317342 1.376159 6.856218 6.506620 19 C 8.147492 10.283121 6.471358 1.163318 8.997975 20 C 5.569564 7.799477 2.454855 5.389542 6.791120 21 C 6.456259 8.713636 3.724394 4.831521 7.641285 22 C 7.169005 9.423201 4.867725 3.508992 8.243077 23 C 7.100866 9.303336 5.075132 2.592301 8.073266 24 C 6.302589 8.450181 4.238819 3.509436 7.269217 25 C 5.486546 7.659490 2.858238 4.832346 6.587887 26 C 3.959601 4.231504 4.394711 11.254137 4.543502 27 C 4.289003 4.257681 5.157695 11.403999 4.594844 28 C 5.353815 4.782508 6.512635 12.713148 5.406110 29 C 6.054522 5.257258 7.186388 13.811067 6.098988 30 C 5.826231 5.231673 6.663281 13.696182 6.059609 31 C 4.848667 4.738727 5.331458 12.483468 5.332385 32 H 2.100572 2.150609 6.330422 9.538987 1.081648 33 H 3.230984 2.150299 6.102727 12.178312 3.146632 34 H 3.239369 4.986430 1.873636 8.084748 4.352719 35 H 5.084337 6.086389 3.317777 10.925054 6.119329 36 H 6.856163 8.890897 3.348953 7.721969 8.166000 37 H 6.818392 9.037442 4.065939 5.637459 8.033562 38 H 7.989313 10.229613 5.828165 3.489829 9.034563 39 H 6.575497 8.599417 4.881097 3.491045 7.414009 40 H 5.105425 7.156278 2.511322 5.648468 6.174174 41 H 4.074545 4.326781 4.903110 10.588660 4.388482 42 H 6.991872 5.963107 8.262731 14.809050 6.906802 43 H 6.631277 5.922504 7.425802 14.614670 6.844025 44 H 3.262284 3.968152 4.053129 10.891619 4.125009 45 H 2.526147 4.200785 2.744777 9.134473 3.761676 46 H 5.590167 6.851052 2.959525 9.580955 6.574130 47 H 6.616996 7.836561 3.473133 10.541915 7.684215 48 H 6.029471 6.810232 4.157804 11.271590 6.880557 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323892 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810790 3.913814 2.553485 1.532995 0.000000 16 C 5.413362 2.953078 2.505769 1.501871 2.481056 17 C 7.162040 4.732490 4.781464 3.914705 4.691987 18 C 6.617670 4.331324 4.226761 3.662040 4.345549 19 C 10.276607 8.882838 8.851085 8.889262 9.228538 20 C 7.318169 5.298784 5.225765 4.916219 5.464046 21 C 8.292578 6.322774 6.462308 6.129742 6.764066 22 C 9.163266 7.398753 7.523033 7.323993 7.872311 23 C 9.165381 7.597206 7.555395 7.514811 7.903336 24 C 8.293625 6.771901 6.533130 6.569728 6.831539 25 C 7.327823 5.581766 5.284444 5.209911 5.523916 26 C 3.187211 2.502790 1.520213 2.534749 3.001530 27 C 3.555860 3.558563 2.529320 3.631784 3.688255 28 C 4.184576 4.691408 3.804238 4.784255 4.697967 29 C 4.495106 5.048621 4.346950 5.135724 5.138536 30 C 4.203063 4.366668 3.844396 4.425733 4.666692 31 C 3.554308 3.092160 2.557097 3.118722 3.625425 32 H 3.131093 4.453658 5.157678 6.595075 7.551895 33 H 1.080665 2.847929 3.525247 4.801867 5.820944 34 H 4.360294 2.662466 1.921360 2.473355 3.050388 35 H 4.864626 2.745435 2.170178 1.093068 2.158276 36 H 8.080573 5.685849 5.840301 4.953290 5.697782 37 H 8.532628 6.468014 6.753777 6.299232 7.052741 38 H 9.994873 8.253486 8.482991 8.258002 8.858137 39 H 8.549834 7.241505 6.880645 7.045293 7.165084 40 H 6.794032 5.116332 4.578776 4.582253 4.736409 41 H 3.860281 3.802167 2.722792 3.875185 3.838271 42 H 5.319191 6.093752 5.431267 6.189512 6.109930 43 H 4.867419 5.049420 4.694513 5.099548 5.380124 44 H 2.728882 1.090528 2.193458 2.811999 4.226494 45 H 3.310095 1.091126 2.181745 2.752681 4.187711 46 H 5.986667 4.210569 2.772101 2.166400 1.092386 47 H 6.772994 4.711738 3.507613 2.172392 1.092959 48 H 5.769034 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032219 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451291 2.424686 25 C 4.148506 3.760413 2.481900 3.717278 1.402952 26 C 3.850549 6.217452 5.715871 10.202887 6.705506 27 C 4.868911 7.214643 6.516518 10.420476 7.309294 28 C 6.129237 8.515843 7.875812 11.752680 8.693908 29 C 6.577104 8.976992 8.524246 12.810470 9.495459 30 C 5.864676 8.201584 7.933834 12.642360 9.045034 31 C 4.513856 6.829837 6.574509 11.406908 7.713146 32 H 6.755941 7.922133 7.025858 8.792129 7.098735 33 H 5.677227 7.564786 7.155646 11.189757 8.006919 34 H 2.414119 4.133190 3.109910 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611602 2.942187 37 H 4.824487 2.746926 2.727942 4.584455 2.163159 38 H 6.862468 5.077767 4.648322 2.672958 3.409025 39 H 6.175170 5.882376 4.631258 2.673436 3.409732 40 H 3.766759 4.026794 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648542 6.840814 42 H 7.644919 10.048517 9.604234 13.825681 10.568111 43 H 6.509879 8.765166 8.638856 13.542565 9.826034 44 H 3.360260 5.081018 4.953751 9.799818 6.063663 45 H 2.558335 3.871787 3.485464 8.044572 4.414992 46 H 2.756293 4.798094 4.169253 8.518651 5.050776 47 H 2.703065 4.532848 4.421250 9.433377 5.597159 48 H 3.435157 5.726940 5.397136 10.189861 6.503149 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968305 9.000088 8.949855 7.850099 6.650130 27 C 8.627741 9.521512 9.269802 8.058647 6.990221 28 C 10.014040 10.905855 10.628786 9.396886 8.355513 29 C 10.780560 11.773503 11.623184 10.445111 9.320366 30 C 10.267456 11.363719 11.377371 10.291984 9.074176 31 C 8.911798 10.034674 10.111073 9.077002 7.824290 32 H 7.857771 8.289024 8.012368 7.262603 6.775682 33 H 9.011298 9.968464 10.027316 9.136201 8.088058 34 H 5.030841 5.921346 5.768618 4.661703 3.471576 35 H 6.797866 8.064042 8.383722 7.524548 6.151348 36 H 2.940023 4.261494 5.278809 5.290271 4.290408 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150553 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175341 8.952792 8.569352 7.307120 6.342401 42 H 11.859150 12.839647 12.659854 11.461988 10.360778 43 H 11.003035 12.152173 12.248667 11.208371 9.957006 44 H 7.009252 8.164451 8.485026 7.726647 6.497999 45 H 5.333795 6.431456 6.739754 6.042080 4.861289 46 H 6.415247 7.394210 7.256317 6.089855 4.862508 47 H 6.811416 7.960732 8.092706 7.110416 5.798599 48 H 7.818389 8.910806 8.889409 7.764954 6.488745 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510015 5.415663 6.192557 6.978525 7.052486 33 H 3.027616 3.504121 3.871782 3.856803 3.417808 34 H 3.192660 3.612267 4.998906 5.878782 5.632190 35 H 2.761654 4.047872 5.008921 5.062020 4.101706 36 H 7.271855 8.290299 9.587219 10.018904 9.199182 37 H 8.272484 9.073936 10.447273 11.099675 10.461619 38 H 9.975697 10.540538 11.925850 12.764752 12.310667 39 H 8.076097 8.098281 9.380662 10.521408 10.511091 40 H 5.840859 6.068458 7.411639 8.423102 8.265761 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958910 4.029721 45 H 3.453155 4.465318 5.684102 6.108456 5.413441 46 H 3.330108 3.685640 4.786441 5.491674 5.258174 47 H 4.009355 4.749065 5.679868 6.002823 5.434005 48 H 2.665144 3.207545 3.967098 4.283928 3.886534 31 32 33 34 35 31 C 0.000000 32 H 6.367491 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428420 4.980545 4.932100 0.000000 35 H 2.821924 7.100081 4.716067 3.479358 0.000000 36 H 7.828970 8.726835 8.489342 5.173013 5.219205 37 H 9.082127 8.318454 9.186173 5.559762 6.815241 38 H 10.966860 9.037746 10.804978 6.943624 8.936745 39 H 9.374909 7.315697 9.416743 4.961811 8.060796 40 H 7.074141 6.428996 7.512134 2.703610 5.604227 41 H 3.371227 5.059673 4.087974 3.175955 4.531264 42 H 3.392060 7.736224 4.618915 6.934166 6.071243 43 H 2.137743 7.857228 3.942995 6.552919 4.572524 44 H 2.796425 5.163137 2.685922 3.641471 2.566117 45 H 4.096030 4.612442 3.793745 2.552436 3.055017 46 H 4.260373 7.308497 6.156639 2.616852 3.063773 47 H 4.433687 8.528816 6.746339 3.864066 2.517576 48 H 3.080087 7.765521 5.621148 3.718293 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324879 0.000000 38 H 4.727039 2.462672 0.000000 39 H 6.304070 4.963808 4.307661 0.000000 40 H 4.757197 4.302146 4.962720 2.477870 0.000000 41 H 8.186046 8.732862 9.992837 7.244915 5.378744 42 H 11.087036 12.184202 13.835369 11.496081 9.443903 43 H 9.714274 11.113962 13.068393 11.479281 9.188714 44 H 5.967025 7.011901 8.965489 8.253146 6.074435 45 H 4.770631 5.427595 7.243580 6.627024 4.574482 46 H 5.814317 6.861342 8.425340 6.309363 3.968359 47 H 5.432847 7.012131 8.900832 7.515766 5.117353 48 H 6.732161 8.111853 9.907822 8.018680 5.635090 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955478 4.508716 0.000000 45 H 4.539951 7.164071 6.067126 1.773242 0.000000 46 H 3.523954 6.455658 6.093242 4.759036 4.400001 47 H 4.917071 6.926145 6.014926 4.912509 4.844437 48 H 3.562909 5.188882 4.586890 4.420658 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970142024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426107492 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000013 0.000008 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1346 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2561 463. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000331 -0.000003006 -0.000001872 2 9 -0.000000443 -0.000001560 -0.000000918 3 9 0.000002198 0.000002669 0.000001270 4 8 0.000000664 0.000000735 0.000000406 5 7 -0.000002063 0.000000750 0.000000950 6 7 -0.000002306 0.000001508 0.000001269 7 7 -0.000002657 0.000002273 0.000001933 8 7 0.000000336 -0.000000847 -0.000000703 9 7 0.000000087 0.000001893 0.000001171 10 6 -0.000002723 0.000002203 0.000002050 11 6 -0.000002506 0.000000932 0.000001211 12 6 -0.000001340 -0.000000323 0.000000013 13 6 0.000000011 -0.000000081 -0.000000159 14 6 0.000000784 -0.000001250 -0.000000997 15 6 0.000002288 -0.000001095 -0.000001161 16 6 0.000000575 -0.000001719 -0.000001024 17 6 -0.000000356 -0.000002591 -0.000001598 18 6 0.000000080 -0.000001414 -0.000000946 19 6 0.000000095 0.000001309 0.000000861 20 6 0.000000003 -0.000000718 -0.000000515 21 6 -0.000000712 -0.000001126 -0.000000598 22 6 -0.000000708 -0.000000468 -0.000000153 23 6 0.000000077 0.000000628 0.000000370 24 6 0.000000779 0.000001067 0.000000528 25 6 0.000000722 0.000000397 0.000000100 26 6 0.000000515 0.000000181 0.000000027 27 6 0.000001168 0.000001288 0.000000650 28 6 0.000001398 0.000001675 0.000000809 29 6 0.000001169 0.000000927 0.000000338 30 6 0.000000456 -0.000000165 -0.000000143 31 6 0.000000154 -0.000000492 -0.000000329 32 1 -0.000002971 0.000003054 0.000002541 33 1 -0.000002283 0.000000768 0.000000877 34 1 0.000000569 0.000000442 0.000000174 35 1 0.000000355 -0.000001965 -0.000001328 36 1 -0.000000740 -0.000003187 -0.000001896 37 1 -0.000001325 -0.000001975 -0.000000981 38 1 -0.000001265 -0.000000784 -0.000000243 39 1 0.000001367 0.000001905 0.000000947 40 1 0.000001336 0.000000698 0.000000196 41 1 0.000001464 0.000001880 0.000000910 42 1 0.000001383 0.000001226 0.000000512 43 1 0.000000173 -0.000000747 -0.000000516 44 1 -0.000001840 -0.000001011 -0.000000282 45 1 -0.000001693 -0.000000649 -0.000000115 46 1 0.000002718 -0.000000405 -0.000000787 47 1 0.000002732 -0.000001904 -0.000001752 48 1 0.000002606 -0.000000924 -0.000001100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003187 RMS 0.000001353 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 0.000000037 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 17 50 DE= -3.18D-11 DEPred=-1.34D-11 R= 2.38D+00 Trust test= 2.38D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00236 0.00287 0.00341 0.00459 0.00720 Eigenvalues --- 0.00869 0.00954 0.01469 0.01573 0.01656 Eigenvalues --- 0.01810 0.01897 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02192 Eigenvalues --- 0.02197 0.02206 0.02216 0.02225 0.02232 Eigenvalues --- 0.02235 0.02241 0.02253 0.02289 0.02444 Eigenvalues --- 0.02483 0.02529 0.03183 0.03566 0.04698 Eigenvalues --- 0.04789 0.04895 0.05217 0.05504 0.05557 Eigenvalues --- 0.05637 0.06020 0.06436 0.06730 0.07275 Eigenvalues --- 0.07338 0.08455 0.08482 0.09371 0.12633 Eigenvalues --- 0.15215 0.15651 0.15704 0.15897 0.15983 Eigenvalues --- 0.15998 0.16000 0.16002 0.16006 0.16014 Eigenvalues --- 0.16019 0.16089 0.16149 0.16955 0.18373 Eigenvalues --- 0.19266 0.20507 0.21124 0.22005 0.22075 Eigenvalues --- 0.22625 0.22951 0.23412 0.23668 0.23955 Eigenvalues --- 0.24292 0.24744 0.24920 0.24968 0.25020 Eigenvalues --- 0.25198 0.25589 0.25784 0.25991 0.26913 Eigenvalues --- 0.27820 0.28906 0.29735 0.30166 0.30542 Eigenvalues --- 0.31835 0.33439 0.34383 0.34469 0.34546 Eigenvalues --- 0.34617 0.34744 0.34906 0.34968 0.35298 Eigenvalues --- 0.35361 0.35386 0.35409 0.35430 0.35448 Eigenvalues --- 0.35678 0.35922 0.35953 0.36518 0.37066 Eigenvalues --- 0.41001 0.41342 0.41863 0.42230 0.42330 Eigenvalues --- 0.42858 0.43722 0.45378 0.46143 0.46489 Eigenvalues --- 0.46787 0.46927 0.47106 0.47310 0.47724 Eigenvalues --- 0.47815 0.48424 0.49580 0.50142 0.52252 Eigenvalues --- 0.52621 0.54131 0.54474 0.56002 0.59377 Eigenvalues --- 0.64011 0.67644 1.25796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.00249407D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36494906D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 -0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 -0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 -0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 -0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 -0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A61 2.09289 -0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 -0.00000 0.00000 -0.00000 -0.00000 2.07060 A73 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 -0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 -0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00001 -0.00001 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D9 3.06121 -0.00000 0.00000 -0.00000 -0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05365 0.00000 0.00000 0.00000 0.00000 -3.05365 D13 0.09598 0.00000 0.00000 0.00000 0.00000 0.09598 D14 -1.55612 -0.00000 0.00000 -0.00001 -0.00001 -1.55613 D15 2.58756 -0.00000 0.00000 -0.00002 -0.00002 2.58754 D16 0.53857 -0.00000 0.00000 -0.00002 -0.00002 0.53855 D17 1.47770 -0.00000 0.00000 -0.00002 -0.00002 1.47768 D18 -0.66181 -0.00000 0.00000 -0.00002 -0.00002 -0.66183 D19 -2.71080 -0.00000 0.00000 -0.00002 -0.00002 -2.71082 D20 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 -0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00878 D27 3.13441 0.00000 0.00000 0.00001 0.00001 3.13441 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 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-0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.151841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983386 6.705346 2 9 0 -2.015821 10.796394 2.824373 3 9 0 2.461905 9.478490 0.052737 4 8 0 1.049062 8.394236 4.505519 5 7 0 1.083587 11.158336 5.096602 6 7 0 2.107068 10.873408 5.928142 7 7 0 2.704446 12.485581 4.457012 8 7 0 -0.529293 7.361552 6.476196 9 7 0 3.815249 4.266440 11.913519 10 6 0 3.051370 11.696181 5.506344 11 6 0 1.457804 12.111877 4.225239 12 6 0 -0.144641 10.403716 5.144055 13 6 0 -0.084436 9.167520 4.203923 14 6 0 -1.387742 8.321470 4.371862 15 6 0 -1.376299 7.099208 3.446650 16 6 0 -1.519538 7.873713 5.799364 17 6 0 -2.201486 7.296347 8.061288 18 6 0 -0.888086 7.035864 7.764222 19 6 0 3.016504 4.738426 11.211703 20 6 0 0.111994 6.451376 8.664037 21 6 0 -0.089778 6.418173 10.052226 22 6 0 0.857426 5.854162 10.892027 23 6 0 2.034943 5.317659 10.349718 24 6 0 2.252419 5.352692 8.964999 25 6 0 1.295660 5.915999 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202549 9.324513 2.032177 28 6 0 1.349007 9.801973 0.737666 29 6 0 0.392144 10.601094 0.127931 30 6 0 -0.751299 10.927089 0.851522 31 6 0 -0.895476 10.448480 2.144773 32 1 0 4.023664 11.731592 5.978946 33 1 0 0.798771 12.498480 3.461008 34 1 0 0.851649 7.943414 5.351500 35 1 0 -2.242824 8.955949 4.124739 36 1 0 -2.739600 7.103857 8.978920 37 1 0 -0.985787 6.852590 10.484247 38 1 0 0.697614 5.833793 11.965112 39 1 0 3.164680 4.936675 8.549749 40 1 0 1.455254 5.938350 7.061681 41 1 0 1.971918 8.707466 2.479581 42 1 0 0.541090 10.957475 -0.885619 43 1 0 -1.532121 11.548539 0.425907 44 1 0 -0.974359 11.057414 4.872951 45 1 0 -0.277745 10.078347 6.177000 46 1 0 -0.497672 6.482885 3.650285 47 1 0 -2.273079 6.493711 3.600655 48 1 0 -1.346262 7.412248 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892338 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622499 4.241476 4.795728 0.000000 5 N 5.413715 3.860098 5.492014 2.826804 0.000000 6 N 5.915548 5.161155 6.049139 3.047872 1.349132 7 N 7.603653 5.272549 5.338452 4.413814 2.190396 8 N 2.553814 5.229122 7.395236 2.727857 4.349740 9 N 9.344982 12.619597 13.025941 8.920142 10.071274 10 C 7.196427 5.803362 5.916710 3.989202 2.080706 11 C 6.559602 3.969760 5.035149 3.750532 1.344824 12 C 4.052619 3.006066 5.794104 2.422946 1.442306 13 C 4.016751 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900281 2.441551 3.831518 15 C 3.744740 3.803340 5.649021 2.946299 5.024929 16 C 1.735412 4.199872 7.172929 2.922787 4.249575 17 C 1.715008 6.301593 9.520811 4.941144 5.873332 18 C 2.541795 6.309950 8.755333 4.027016 5.291358 19 C 8.184294 11.505241 12.136652 7.887248 9.074463 20 C 3.980050 7.583432 9.425497 4.684663 5.985487 21 C 4.700577 8.667198 10.764126 5.997311 6.957309 22 C 6.075184 9.887782 11.541244 6.875767 7.859539 23 C 6.759743 10.151651 11.114074 6.677720 7.912889 24 C 6.290351 9.249813 9.823162 5.530463 7.073625 25 C 4.973048 7.935987 8.908634 4.401227 6.062583 26 C 5.254620 2.376095 3.627787 2.357450 2.959187 27 C 6.423533 3.626557 2.351142 2.646960 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848041 3.620392 2.355802 4.946215 5.047406 30 C 6.926011 2.346963 3.614025 4.796701 4.630441 31 C 5.593400 1.355755 4.073021 3.684327 3.624070 32 H 7.990437 6.877595 6.529588 4.707143 3.122692 33 H 6.731212 3.350273 4.847954 4.242461 2.133606 34 H 4.078724 4.769512 5.746849 0.978721 3.233341 35 H 2.858691 2.264889 6.244095 3.361105 4.106098 36 H 2.451174 7.213676 10.600532 6.002528 6.791756 37 H 4.426988 8.676878 11.295943 6.500959 7.200588 38 H 6.776863 10.749104 12.581781 7.894613 8.699205 39 H 7.115728 9.692978 9.660289 5.725938 7.413787 40 H 4.911154 7.321456 7.916517 3.567959 5.589984 41 H 6.561847 4.514926 2.593094 2.248155 3.693873 42 H 8.886861 4.508634 2.599507 5.991044 6.010126 43 H 7.367734 2.559751 4.514045 5.766747 5.367455 44 H 4.110088 2.312886 6.126612 3.364782 2.072522 45 H 3.472012 3.844034 6.735882 2.718547 2.046182 46 H 4.221925 4.646855 5.538510 2.603281 5.143156 47 H 3.518566 4.379711 6.626968 3.932861 5.938333 48 H 4.645932 3.475780 4.927473 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425369 6.386693 0.000000 9 N 9.077149 11.152921 7.617035 0.000000 10 C 1.321581 1.358163 5.705328 9.840551 0.000000 11 C 2.203459 1.321926 5.619694 11.234682 2.086501 12 C 2.430143 3.594925 3.343250 9.958540 3.466440 13 C 3.268895 4.341826 2.936434 9.933075 4.233641 14 C 4.598705 5.838927 2.467103 10.019529 5.690470 15 C 5.704054 6.832739 3.156643 10.327856 6.706621 16 C 4.708187 6.396348 1.304223 8.880048 5.965763 17 C 5.992438 7.999195 2.304994 7.760226 7.312918 18 C 5.202776 7.317331 1.376160 6.856218 6.506603 19 C 8.147459 10.283076 6.471359 1.163318 8.997927 20 C 5.569542 7.799454 2.454855 5.389543 6.791092 21 C 6.456262 8.713642 3.724396 4.831521 7.641284 22 C 7.169001 9.423195 4.867728 3.508992 8.243067 23 C 7.100836 9.303296 5.075133 2.592301 8.073223 24 C 6.302534 8.450111 4.238818 3.509437 7.269145 25 C 5.486491 7.659427 2.858236 4.832347 6.587820 26 C 3.959617 4.231509 4.394710 11.254136 4.543516 27 C 4.289030 4.257684 5.157694 11.404000 4.594866 28 C 5.353846 4.782521 6.512634 12.713149 5.406141 29 C 6.054550 5.257279 7.186387 13.811067 6.099019 30 C 5.826252 5.231695 6.663280 13.696181 6.059635 31 C 4.848682 4.738742 5.331458 12.483466 5.332403 32 H 2.100572 2.150610 6.330397 9.538924 1.081648 33 H 3.230984 2.150300 6.102716 12.178282 3.146632 34 H 3.239360 4.986406 1.873635 8.084748 4.352702 35 H 5.084336 6.086394 3.317776 10.925054 6.119330 36 H 6.856161 8.890907 3.348953 7.721971 8.166000 37 H 6.818417 9.037475 4.065944 5.637458 8.033587 38 H 7.989323 10.229625 5.828168 3.489828 9.034570 39 H 6.575421 8.599320 4.881094 3.491046 7.413911 40 H 5.105347 7.156187 2.511318 5.648468 6.174081 41 H 4.074572 4.326776 4.903108 10.588662 4.388500 42 H 6.991902 5.963131 8.262730 14.809051 6.906837 43 H 6.631296 5.922529 7.425801 14.614669 6.844051 44 H 3.262282 3.968157 4.053132 10.891615 4.125010 45 H 2.526141 4.200785 2.744772 9.134469 3.761672 46 H 5.590169 6.851038 2.959532 9.580968 6.574125 47 H 6.616996 7.836556 3.473137 10.541925 7.684212 48 H 6.029479 6.810231 4.157808 11.271600 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162053 4.732505 4.781469 3.914705 4.691981 18 C 6.617666 4.331329 4.226764 3.662041 4.345549 19 C 10.276576 8.882832 8.851084 8.889264 9.228547 20 C 7.318156 5.298785 5.225766 4.916220 5.464049 21 C 8.292591 6.322793 6.462320 6.129746 6.764066 22 C 9.163270 7.398767 7.523043 7.323997 7.872313 23 C 9.165355 7.597203 7.555395 7.514812 7.903344 24 C 8.293571 6.771880 6.533119 6.569728 6.831552 25 C 7.327773 5.581744 5.284432 5.209910 5.523928 26 C 3.187207 2.502791 1.520213 2.534748 3.001527 27 C 3.555852 3.558566 2.529320 3.631781 3.688248 28 C 4.184574 4.691412 3.804238 4.784252 4.697960 29 C 4.495112 5.048623 4.346950 5.135721 5.138530 30 C 4.203074 4.366668 3.844396 4.425732 4.666688 31 C 3.554316 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157680 6.595072 7.551895 33 H 1.080665 2.847931 3.525234 4.801865 5.820934 34 H 4.360272 2.662464 1.921359 2.473356 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080591 5.685866 5.840307 4.953290 5.697773 37 H 8.532668 6.468050 6.753799 6.299239 7.052736 38 H 9.994892 8.253509 8.483006 8.258007 8.858137 39 H 8.549757 7.241470 6.880625 7.045290 7.165100 40 H 6.793957 5.116292 4.578751 4.582249 4.736427 41 H 3.860266 3.802171 2.722792 3.875182 3.838264 42 H 5.319199 6.093755 5.431267 6.189510 6.109923 43 H 4.867435 5.049420 4.694513 5.099547 5.380122 44 H 2.728890 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187709 46 H 5.986653 4.210569 2.772100 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769028 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532129 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715873 10.202886 6.705507 27 C 4.868909 7.214644 6.516518 10.420477 7.309295 28 C 6.129235 8.515844 7.875813 11.752681 8.693909 29 C 6.577103 8.976994 8.524247 12.810470 9.495459 30 C 5.864676 8.201588 7.933836 12.642359 9.045035 31 C 4.513858 6.829843 6.574512 11.406907 7.713147 32 H 6.755929 7.922123 7.025835 8.792070 7.098701 33 H 5.677229 7.564807 7.155649 11.189730 8.006912 34 H 2.414119 4.133193 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611605 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648544 6.840815 42 H 7.644918 10.048519 9.604235 13.825681 10.568112 43 H 6.509880 8.765171 8.638859 13.542563 9.826035 44 H 3.360270 5.081039 4.953762 9.799816 6.063669 45 H 2.558334 3.871801 3.485469 8.044568 4.414994 46 H 2.756293 4.798088 4.169255 8.518663 5.050781 47 H 2.703063 4.532836 4.421248 9.433386 5.597161 48 H 3.435157 5.726935 5.397136 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968317 9.000098 8.949855 7.850088 6.650119 27 C 8.627753 9.521522 9.269803 8.058636 6.990208 28 C 10.014052 10.905866 10.628787 9.396876 8.355501 29 C 10.780571 11.773513 11.623184 10.445101 9.320355 30 C 10.267468 11.363728 11.377371 10.291974 9.074165 31 C 8.911809 10.034683 10.111073 9.076992 7.824280 32 H 7.857763 8.289005 8.012315 7.262519 6.775607 33 H 9.011316 9.968473 10.027295 9.136154 8.088014 34 H 5.030852 5.921355 5.768618 4.661692 3.471563 35 H 6.797868 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175354 8.952803 8.569353 7.307109 6.342389 42 H 11.859162 12.839658 12.659855 11.461977 10.360767 43 H 11.003046 12.152182 12.248666 11.208361 9.956996 44 H 7.009276 8.164469 8.485026 7.726630 6.497984 45 H 5.333816 6.431472 6.739752 6.042060 4.861268 46 H 6.415249 7.394215 7.256328 6.089871 4.862523 47 H 6.811409 7.960728 8.092713 7.110433 5.798615 48 H 7.818391 8.910810 8.889417 7.764966 6.488755 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510032 5.415691 6.192596 6.978564 7.052516 33 H 3.027600 3.504093 3.871757 3.856789 3.417807 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761654 4.047870 5.008919 5.062019 4.101706 36 H 7.271860 8.290301 9.587221 10.018907 9.199187 37 H 8.272505 9.073957 10.447294 11.099696 10.461640 38 H 9.975713 10.540555 11.925867 12.764769 12.310682 39 H 8.076078 8.098261 9.380641 10.521389 10.511072 40 H 5.840835 6.068432 7.411615 8.423080 8.265740 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976415 4.906602 4.958908 4.029718 45 H 3.453155 4.465322 5.684105 6.108457 5.413439 46 H 3.330104 3.685631 4.786431 5.491666 5.258169 47 H 4.009353 4.749058 5.679860 6.002817 5.434002 48 H 2.665142 3.207540 3.967091 4.283921 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367512 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428419 4.980528 4.932077 0.000000 35 H 2.821925 7.100081 4.716075 3.479358 0.000000 36 H 7.828975 8.726827 8.489369 5.173017 5.219205 37 H 9.082147 8.318473 9.186218 5.559780 6.815247 38 H 10.966874 9.037745 10.805003 6.943637 8.936749 39 H 9.374891 7.315585 9.416672 4.961793 8.060792 40 H 7.074121 6.428896 7.512065 2.703579 5.604222 41 H 3.371227 5.059700 4.087941 3.175956 4.531262 42 H 3.392060 7.736268 4.618902 6.934166 6.071242 43 H 2.137743 7.857258 3.943004 6.552919 4.572525 44 H 2.796422 5.163137 2.685934 3.641471 2.566122 45 H 4.096028 4.612436 3.793750 2.552434 3.055010 46 H 4.260370 7.308493 6.156620 2.616858 3.063773 47 H 4.433686 8.528813 6.746333 3.864069 2.517577 48 H 3.080085 7.765529 5.621136 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304077 4.963808 4.307661 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732883 9.992855 7.244894 5.378716 42 H 11.087039 12.184223 13.835386 11.496061 9.443881 43 H 9.714279 11.113982 13.068408 11.479263 9.188695 44 H 5.967049 7.011941 8.965516 8.253117 6.074403 45 H 4.770648 5.427634 7.243605 6.626992 4.574442 46 H 5.814309 6.861339 8.425341 6.309385 3.968383 47 H 5.432831 7.012115 8.900824 7.515791 5.117382 48 H 6.732153 8.111852 9.907824 8.018695 5.635105 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955476 4.508713 0.000000 45 H 4.539956 7.164073 6.067123 1.773242 0.000000 46 H 3.523944 6.455649 6.093238 4.759040 4.400000 47 H 4.917064 6.926138 6.014925 4.912515 4.844433 48 H 3.562903 5.188875 4.586886 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970563508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426529126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000014 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3117 1520. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000180 -0.000003044 -0.000001912 2 9 -0.000000446 -0.000001565 -0.000000959 3 9 0.000002189 0.000002696 0.000001271 4 8 0.000000617 0.000000802 0.000000189 5 7 -0.000002008 0.000000917 0.000000666 6 7 -0.000002067 0.000001380 0.000001424 7 7 -0.000002974 0.000002187 0.000001784 8 7 0.000000312 -0.000000886 -0.000000625 9 7 0.000000058 0.000001901 0.000001150 10 6 -0.000002726 0.000002154 0.000002167 11 6 -0.000002415 0.000001184 0.000001292 12 6 -0.000001491 -0.000000526 0.000000005 13 6 0.000000247 -0.000000067 -0.000000156 14 6 0.000000742 -0.000001340 -0.000000914 15 6 0.000002329 -0.000001038 -0.000001078 16 6 0.000000340 -0.000001666 -0.000001196 17 6 -0.000000405 -0.000002532 -0.000001626 18 6 0.000000058 -0.000001463 -0.000000865 19 6 0.000000169 0.000001274 0.000000896 20 6 0.000000022 -0.000000712 -0.000000395 21 6 -0.000000719 -0.000001100 -0.000000690 22 6 -0.000000572 -0.000000495 -0.000000187 23 6 -0.000000081 0.000000694 0.000000424 24 6 0.000000752 0.000001045 0.000000487 25 6 0.000000749 0.000000359 0.000000122 26 6 0.000000513 0.000000218 0.000000081 27 6 0.000001256 0.000001301 0.000000558 28 6 0.000001363 0.000001627 0.000000909 29 6 0.000001181 0.000000948 0.000000317 30 6 0.000000520 -0.000000167 -0.000000219 31 6 0.000000047 -0.000000476 -0.000000273 32 1 -0.000002968 0.000003068 0.000002528 33 1 -0.000002236 0.000000710 0.000000971 34 1 0.000000570 0.000000382 0.000000301 35 1 0.000000342 -0.000001951 -0.000001334 36 1 -0.000000665 -0.000003197 -0.000001886 37 1 -0.000001319 -0.000001932 -0.000000990 38 1 -0.000001248 -0.000000765 -0.000000253 39 1 0.000001356 0.000001873 0.000000960 40 1 0.000001309 0.000000680 0.000000167 41 1 0.000001455 0.000001883 0.000000922 42 1 0.000001376 0.000001224 0.000000533 43 1 0.000000160 -0.000000748 -0.000000517 44 1 -0.000001825 -0.000000996 -0.000000348 45 1 -0.000001708 -0.000000579 -0.000000024 46 1 0.000002703 -0.000000408 -0.000000800 47 1 0.000002714 -0.000001935 -0.000001768 48 1 0.000002606 -0.000000919 -0.000001106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003197 RMS 0.000001353 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 0.000000041 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 17 51 DE= -2.23D-11 DEPred=-1.15D-11 R= 1.93D+00 Trust test= 1.93D+00 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00249 0.00293 0.00347 0.00478 0.00664 Eigenvalues --- 0.00875 0.00959 0.01489 0.01567 0.01655 Eigenvalues --- 0.01810 0.01897 0.02043 0.02064 0.02124 Eigenvalues --- 0.02136 0.02155 0.02170 0.02180 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02232 Eigenvalues --- 0.02236 0.02241 0.02255 0.02289 0.02443 Eigenvalues --- 0.02486 0.02538 0.03183 0.03565 0.04699 Eigenvalues --- 0.04798 0.04897 0.05216 0.05502 0.05552 Eigenvalues --- 0.05637 0.06020 0.06433 0.06711 0.07231 Eigenvalues --- 0.07317 0.08453 0.08487 0.09379 0.12600 Eigenvalues --- 0.15048 0.15668 0.15720 0.15897 0.15984 Eigenvalues --- 0.15998 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16019 0.16094 0.16140 0.16877 0.18359 Eigenvalues --- 0.19249 0.20559 0.21133 0.22009 0.22118 Eigenvalues --- 0.22660 0.22953 0.23403 0.23670 0.23948 Eigenvalues --- 0.24309 0.24744 0.24919 0.24968 0.25023 Eigenvalues --- 0.25195 0.25588 0.25792 0.25989 0.26974 Eigenvalues --- 0.27825 0.28901 0.29738 0.30176 0.30527 Eigenvalues --- 0.31857 0.33457 0.34387 0.34467 0.34543 Eigenvalues --- 0.34618 0.34749 0.34895 0.34966 0.35299 Eigenvalues --- 0.35361 0.35387 0.35410 0.35431 0.35447 Eigenvalues --- 0.35677 0.35920 0.35951 0.36522 0.37056 Eigenvalues --- 0.40999 0.41412 0.41860 0.42225 0.42319 Eigenvalues --- 0.42868 0.43704 0.45378 0.46198 0.46469 Eigenvalues --- 0.46776 0.46933 0.47114 0.47291 0.47746 Eigenvalues --- 0.47849 0.48365 0.49586 0.50081 0.52249 Eigenvalues --- 0.52657 0.54150 0.54587 0.56000 0.59419 Eigenvalues --- 0.63898 0.67580 1.25808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.34060546D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49059194D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 -0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 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 0.000019 0.000004 NO Predicted change in Energy=-7.486944D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995617 7.983397 6.705350 2 9 0 -2.015821 10.796384 2.824369 3 9 0 2.461920 9.478502 0.052749 4 8 0 1.049064 8.394234 4.505522 5 7 0 1.083579 11.158343 5.096597 6 7 0 2.107073 10.873414 5.928122 7 7 0 2.704418 12.485609 4.457002 8 7 0 -0.529293 7.361545 6.476196 9 7 0 3.815241 4.266419 11.913515 10 6 0 3.051363 11.696201 5.506322 11 6 0 1.457777 12.111898 4.225241 12 6 0 -0.144642 10.403713 5.144057 13 6 0 -0.084434 9.167517 4.203925 14 6 0 -1.387739 8.321465 4.371863 15 6 0 -1.376292 7.099203 3.446651 16 6 0 -1.519537 7.873710 5.799364 17 6 0 -2.201482 7.296359 8.061293 18 6 0 -0.888085 7.035865 7.764224 19 6 0 3.016497 4.738408 11.211701 20 6 0 0.111994 6.451374 8.664038 21 6 0 -0.089766 6.418192 10.052229 22 6 0 0.857435 5.854177 10.892029 23 6 0 2.034938 5.317647 10.349717 24 6 0 2.252403 5.352658 8.964996 25 6 0 1.295646 5.915970 8.134336 26 6 0 0.061840 9.644872 2.768034 27 6 0 1.202558 9.324517 2.032183 28 6 0 1.349019 9.801979 0.737674 29 6 0 0.392154 10.601097 0.127936 30 6 0 -0.751293 10.927086 0.851523 31 6 0 -0.895473 10.448475 2.144773 32 1 0 4.023663 11.731615 5.978912 33 1 0 0.798731 12.498503 3.461022 34 1 0 0.851651 7.943410 5.351502 35 1 0 -2.242822 8.955942 4.124737 36 1 0 -2.739594 7.103874 8.978927 37 1 0 -0.985765 6.852631 10.484252 38 1 0 0.697633 5.833825 11.965116 39 1 0 3.164653 4.936619 8.549743 40 1 0 1.455230 5.938305 7.061677 41 1 0 1.971927 8.707473 2.479590 42 1 0 0.541103 10.957480 -0.885613 43 1 0 -1.532116 11.548533 0.425906 44 1 0 -0.974366 11.057406 4.872953 45 1 0 -0.277742 10.078345 6.177002 46 1 0 -0.497665 6.482881 3.650290 47 1 0 -2.273072 6.493704 3.600654 48 1 0 -1.346253 7.412242 2.399758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892332 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622497 4.241476 4.795727 0.000000 5 N 5.413706 3.860093 5.492003 2.826811 0.000000 6 N 5.915550 5.161150 6.049108 3.047870 1.349132 7 N 7.603643 5.272535 5.338441 4.413831 2.190396 8 N 2.553814 5.229123 7.395238 2.727859 4.349750 9 N 9.344982 12.619600 13.025938 8.920143 10.071294 10 C 7.196426 5.803351 5.916679 3.989209 2.080706 11 C 6.559587 3.969748 5.035153 3.750550 1.344824 12 C 4.052607 3.006069 5.794101 2.422946 1.442306 13 C 4.016747 2.878652 4.879846 1.404900 2.474775 14 C 2.853897 2.985707 5.900285 2.441551 3.831519 15 C 3.744747 3.803339 5.649028 2.946297 5.024929 16 C 1.735412 4.199871 7.172932 2.922787 4.249577 17 C 1.715008 6.301589 9.520812 4.941142 5.873327 18 C 2.541795 6.309949 8.755333 4.027015 5.291362 19 C 8.184294 11.505244 12.136650 7.887248 9.074482 20 C 3.980050 7.583432 9.425496 4.684663 5.985497 21 C 4.700578 8.667192 10.764117 5.997303 6.957303 22 C 6.075184 9.887778 11.541235 6.875761 7.859539 23 C 6.759742 10.151653 11.114072 6.677720 7.912906 24 C 6.290349 9.249821 9.823169 5.530472 7.073658 25 C 4.973047 7.935994 8.908641 4.401237 6.062616 26 C 5.254617 2.376096 3.627787 2.357450 2.959181 27 C 6.423532 3.626557 2.351142 2.646959 3.573193 28 C 7.602385 4.082313 1.346221 4.033410 4.572789 29 C 7.848040 3.620391 2.355802 4.946214 5.047395 30 C 6.926008 2.346963 3.614025 4.796700 4.630431 31 C 5.593396 1.355755 4.073021 3.684327 3.624063 32 H 7.990440 6.877584 6.529546 4.707147 3.122692 33 H 6.731191 3.350259 4.847982 4.242484 2.133606 34 H 4.078722 4.769513 5.746848 0.978721 3.233352 35 H 2.858690 2.264887 6.244098 3.361105 4.106096 36 H 2.451175 7.213672 10.600532 6.002525 6.791749 37 H 4.426989 8.676866 11.295928 6.500944 7.200566 38 H 6.776864 10.749097 12.581768 7.894602 8.699195 39 H 7.115726 9.692990 9.660303 5.725953 7.413834 40 H 4.911151 7.321469 7.916534 3.567981 5.590033 41 H 6.561847 4.514926 2.593094 2.248154 3.693867 42 H 8.886860 4.508634 2.599507 5.991043 6.010114 43 H 7.367731 2.559751 4.514045 5.766746 5.367445 44 H 4.110069 2.312890 6.126612 3.364782 2.072521 45 H 3.472003 3.844040 6.735877 2.718546 2.046183 46 H 4.221932 4.646854 5.538519 2.603280 5.143160 47 H 3.518579 4.379709 6.626976 3.932860 5.938334 48 H 4.645939 3.475779 4.927481 3.337079 5.216350 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425385 6.386710 0.000000 9 N 9.077178 11.152964 7.617035 0.000000 10 C 1.321581 1.358163 5.705348 9.840594 0.000000 11 C 2.203459 1.321926 5.619706 11.234711 2.086501 12 C 2.430144 3.594924 3.343253 9.958545 3.466440 13 C 3.268890 4.341829 2.936435 9.933076 4.233639 14 C 4.598706 5.838930 2.467103 10.019527 5.690471 15 C 5.704052 6.832744 3.156640 10.327849 6.706621 16 C 4.708195 6.396354 1.304223 8.880048 5.965771 17 C 5.992444 7.999193 2.304994 7.760226 7.312924 18 C 5.202790 7.317342 1.376159 6.856218 6.506619 19 C 8.147488 10.283116 6.471359 1.163318 8.997969 20 C 5.569562 7.799475 2.454855 5.389542 6.791117 21 C 6.456266 8.713644 3.724394 4.831521 7.641292 22 C 7.169010 9.423206 4.867726 3.508992 8.243082 23 C 7.100863 9.303331 5.075132 2.592301 8.073261 24 C 6.302577 8.450167 4.238819 3.509436 7.269202 25 C 5.486534 7.659477 2.858237 4.832346 6.587873 26 C 3.959602 4.231504 4.394711 11.254137 4.543503 27 C 4.289006 4.257680 5.157695 11.403999 4.594845 28 C 5.353818 4.782508 6.512635 12.713147 5.406112 29 C 6.054524 5.257259 7.186388 13.811066 6.098990 30 C 5.826233 5.231674 6.663281 13.696181 6.059611 31 C 4.848669 4.738727 5.331458 12.483468 5.332386 32 H 2.100572 2.150610 6.330419 9.538978 1.081648 33 H 3.230984 2.150299 6.102725 12.178308 3.146632 34 H 3.239367 4.986427 1.873636 8.084748 4.352716 35 H 5.084337 6.086389 3.317777 10.925054 6.119329 36 H 6.856167 8.890902 3.348953 7.721970 8.166004 37 H 6.818406 9.037457 4.065940 5.637459 8.033576 38 H 7.989323 10.229623 5.828166 3.489829 9.034574 39 H 6.575478 8.599395 4.881096 3.491045 7.413986 40 H 5.105404 7.156256 2.511321 5.648468 6.174151 41 H 4.074548 4.326779 4.903110 10.588660 4.388483 42 H 6.991875 5.963108 8.262731 14.809050 6.906804 43 H 6.631279 5.922505 7.425802 14.614670 6.844027 44 H 3.262284 3.968152 4.053130 10.891618 4.125010 45 H 2.526147 4.200785 2.744776 9.134472 3.761676 46 H 5.590167 6.851049 2.959527 9.580958 6.574128 47 H 6.616996 7.836560 3.473134 10.541917 7.684214 48 H 6.029472 6.810231 4.157805 11.271592 6.880557 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323890 1.554237 0.000000 14 C 4.741924 2.545060 1.562885 0.000000 15 C 5.810789 3.913814 2.553485 1.532995 0.000000 16 C 5.413362 2.953079 2.505769 1.501871 2.481056 17 C 7.162045 4.732495 4.781465 3.914705 4.691985 18 C 6.617671 4.331326 4.226762 3.662040 4.345549 19 C 10.276603 8.882837 8.851085 8.889262 9.228540 20 C 7.318168 5.298785 5.225766 4.916219 5.464047 21 C 8.292585 6.322780 6.462312 6.129743 6.764066 22 C 9.163271 7.398758 7.523036 7.323994 7.872311 23 C 9.165378 7.597206 7.555395 7.514811 7.903338 24 C 8.293614 6.771895 6.533127 6.569728 6.831543 25 C 7.327812 5.581760 5.284440 5.209911 5.523919 26 C 3.187210 2.502790 1.520213 2.534749 3.001529 27 C 3.555859 3.558563 2.529320 3.631783 3.688253 28 C 4.184576 4.691409 3.804238 4.784255 4.697966 29 C 4.495106 5.048622 4.346950 5.135724 5.138535 30 C 4.203063 4.366668 3.844396 4.425733 4.666691 31 C 3.554308 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157677 6.595074 7.551894 33 H 1.080665 2.847929 3.525245 4.801867 5.820943 34 H 4.360291 2.662466 1.921360 2.473355 3.050389 35 H 4.864626 2.745434 2.170178 1.093068 2.158276 36 H 8.080579 5.685855 5.840303 4.953290 5.697779 37 H 8.532643 6.468025 6.753784 6.299235 7.052739 38 H 9.994883 8.253494 8.482996 8.258004 8.858137 39 H 8.549817 7.241495 6.880639 7.045292 7.165089 40 H 6.794014 5.116320 4.578769 4.582251 4.736414 41 H 3.860279 3.802168 2.722791 3.875185 3.838270 42 H 5.319192 6.093753 5.431267 6.189512 6.109928 43 H 4.867421 5.049420 4.694513 5.099548 5.380123 44 H 2.728883 1.090528 2.193458 2.812000 4.226494 45 H 3.310095 1.091126 2.181745 2.752681 4.187711 46 H 5.986665 4.210569 2.772101 2.166400 1.092386 47 H 6.772993 4.711738 3.507613 2.172392 1.092959 48 H 5.769032 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032218 2.500760 3.716843 1.403169 22 C 5.971913 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217454 5.715871 10.202886 6.705506 27 C 4.868911 7.214643 6.516518 10.420476 7.309294 28 C 6.129236 8.515843 7.875813 11.752680 8.693908 29 C 6.577104 8.976993 8.524247 12.810470 9.495459 30 C 5.864677 8.201586 7.933835 12.642360 9.045035 31 C 4.513857 6.829839 6.574511 11.406908 7.713146 32 H 6.755940 7.922136 7.025857 8.792122 7.098733 33 H 5.677228 7.564792 7.155648 11.189753 8.006919 34 H 2.414119 4.133191 3.109911 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824488 2.746924 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409026 39 H 6.175170 5.882377 4.631258 2.673436 3.409732 40 H 3.766758 4.026796 2.681294 4.593474 2.152925 41 H 4.889415 7.110836 6.237090 9.648542 6.840814 42 H 7.644919 10.048518 9.604234 13.825680 10.568111 43 H 6.509880 8.765168 8.638857 13.542565 9.826035 44 H 3.360262 5.081023 4.953754 9.799818 6.063665 45 H 2.558336 3.871793 3.485466 8.044571 4.414993 46 H 2.756293 4.798092 4.169254 8.518654 5.050777 47 H 2.703065 4.532845 4.421249 9.433379 5.597159 48 H 3.435157 5.726939 5.397136 10.189863 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968309 9.000091 8.949855 7.850096 6.650127 27 C 8.627744 9.521515 9.269802 8.058643 6.990216 28 C 10.014043 10.905858 10.628786 9.396882 8.355509 29 C 10.780563 11.773506 11.623183 10.445108 9.320362 30 C 10.267460 11.363722 11.377371 10.291981 9.074173 31 C 8.911802 10.034678 10.111074 9.076999 7.824287 32 H 7.857778 8.289028 8.012362 7.262586 6.775667 33 H 9.011305 9.968469 10.027314 9.136191 8.088049 34 H 5.030845 5.921349 5.768618 4.661700 3.471572 35 H 6.797866 8.064043 8.383722 7.524547 6.151347 36 H 2.940021 4.261493 5.278809 5.290272 4.290409 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175344 8.952794 8.569352 7.307116 6.342397 42 H 11.859154 12.839651 12.659854 11.461984 10.360774 43 H 11.003039 12.152176 12.248667 11.208368 9.957003 44 H 7.009259 8.164457 8.485026 7.726642 6.497994 45 H 5.333802 6.431462 6.739754 6.042074 4.861283 46 H 6.415247 7.394211 7.256320 6.089859 4.862512 47 H 6.811413 7.960730 8.092708 7.110420 5.798603 48 H 7.818389 8.910807 8.889411 7.764957 6.488748 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510016 5.415665 6.192559 6.978528 7.052488 33 H 3.027615 3.504118 3.871780 3.856802 3.417808 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761654 4.047872 5.008921 5.062021 4.101706 36 H 7.271856 8.290299 9.587219 10.018905 9.199184 37 H 8.272490 9.073943 10.447279 11.099682 10.461626 38 H 9.975702 10.540543 11.925855 12.764758 12.310672 39 H 8.076091 8.098274 9.380655 10.521402 10.511085 40 H 5.840851 6.068450 7.411631 8.423095 8.265754 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958910 4.029721 45 H 3.453155 4.465318 5.684102 6.108456 5.413441 46 H 3.330106 3.685637 4.786438 5.491672 5.258173 47 H 4.009355 4.749063 5.679866 6.002822 5.434004 48 H 2.665143 3.207545 3.967097 4.283927 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367493 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980542 4.932097 0.000000 35 H 2.821925 7.100081 4.716068 3.479358 0.000000 36 H 7.828972 8.726839 8.489348 5.173014 5.219205 37 H 9.082134 8.318469 9.186188 5.559768 6.815243 38 H 10.966865 9.037756 10.804988 6.943628 8.936746 39 H 9.374903 7.315671 9.416727 4.961806 8.060795 40 H 7.074135 6.428971 7.512117 2.703600 5.604225 41 H 3.371227 5.059675 4.087971 3.175955 4.531264 42 H 3.392060 7.736227 4.618913 6.934166 6.071244 43 H 2.137743 7.857230 3.942996 6.552919 4.572525 44 H 2.796425 5.163137 2.685923 3.641471 2.566117 45 H 4.096030 4.612442 3.793745 2.552436 3.055016 46 H 4.260372 7.308495 6.156637 2.616854 3.063773 47 H 4.433687 8.528815 6.746338 3.864066 2.517577 48 H 3.080086 7.765521 5.621146 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757200 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732868 9.992842 7.244908 5.378735 42 H 11.087038 12.184208 13.835374 11.496074 9.443896 43 H 9.714276 11.113969 13.068399 11.479276 9.188708 44 H 5.967031 7.011913 8.965497 8.253138 6.074425 45 H 4.770637 5.427608 7.243588 6.627015 4.574470 46 H 5.814315 6.861341 8.425340 6.309369 3.968366 47 H 5.432842 7.012126 8.900829 7.515773 5.117361 48 H 6.732159 8.111853 9.907823 8.018684 5.635094 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955478 4.508716 0.000000 45 H 4.539951 7.164071 6.067126 1.773242 0.000000 46 H 3.523952 6.455656 6.093240 4.759036 4.400001 47 H 4.917070 6.926144 6.014926 4.912510 4.844437 48 H 3.562908 5.188881 4.586888 4.420658 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969885736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425851232 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000010 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2772. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2280 204. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000258 -0.000003026 -0.000001875 2 9 -0.000000476 -0.000001563 -0.000000882 3 9 0.000002141 0.000002686 0.000001307 4 8 0.000000655 0.000000725 0.000000440 5 7 -0.000002138 0.000000596 0.000000977 6 7 -0.000002297 0.000001489 0.000001272 7 7 -0.000002646 0.000002202 0.000002052 8 7 0.000000442 -0.000000880 -0.000000717 9 7 0.000000092 0.000001889 0.000001179 10 6 -0.000002709 0.000002338 0.000001927 11 6 -0.000002350 0.000001050 0.000001188 12 6 -0.000001381 -0.000000307 0.000000043 13 6 0.000000072 -0.000000136 -0.000000123 14 6 0.000000770 -0.000001250 -0.000000993 15 6 0.000002290 -0.000001120 -0.000001182 16 6 0.000000448 -0.000001642 -0.000001066 17 6 -0.000000401 -0.000002587 -0.000001574 18 6 0.000000010 -0.000001398 -0.000000931 19 6 0.000000080 0.000001317 0.000000843 20 6 0.000000012 -0.000000728 -0.000000482 21 6 -0.000000727 -0.000001122 -0.000000548 22 6 -0.000000731 -0.000000454 -0.000000150 23 6 0.000000110 0.000000609 0.000000381 24 6 0.000000795 0.000001054 0.000000531 25 6 0.000000759 0.000000382 0.000000073 26 6 0.000000490 0.000000212 0.000000020 27 6 0.000001174 0.000001296 0.000000621 28 6 0.000001485 0.000001657 0.000000747 29 6 0.000001132 0.000000928 0.000000374 30 6 0.000000458 -0.000000162 -0.000000168 31 6 0.000000187 -0.000000490 -0.000000357 32 1 -0.000003023 0.000003038 0.000002526 33 1 -0.000002320 0.000000753 0.000000850 34 1 0.000000560 0.000000467 0.000000162 35 1 0.000000359 -0.000001960 -0.000001332 36 1 -0.000000725 -0.000003184 -0.000001914 37 1 -0.000001314 -0.000001966 -0.000000993 38 1 -0.000001265 -0.000000776 -0.000000240 39 1 0.000001365 0.000001899 0.000000941 40 1 0.000001328 0.000000695 0.000000185 41 1 0.000001467 0.000001880 0.000000916 42 1 0.000001390 0.000001225 0.000000509 43 1 0.000000178 -0.000000749 -0.000000513 44 1 -0.000001845 -0.000001008 -0.000000287 45 1 -0.000001705 -0.000000658 -0.000000102 46 1 0.000002719 -0.000000407 -0.000000786 47 1 0.000002735 -0.000001894 -0.000001749 48 1 0.000002606 -0.000000920 -0.000001099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003184 RMS 0.000001352 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 0.000000029 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 17 52 DE= -5.91D-12 DEPred=-7.49D-12 R= 7.90D-01 Trust test= 7.90D-01 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00234 0.00288 0.00342 0.00458 0.00721 Eigenvalues --- 0.00870 0.00954 0.01472 0.01572 0.01656 Eigenvalues --- 0.01810 0.01897 0.02044 0.02065 0.02124 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02232 Eigenvalues --- 0.02235 0.02241 0.02253 0.02289 0.02443 Eigenvalues --- 0.02484 0.02530 0.03184 0.03568 0.04698 Eigenvalues --- 0.04794 0.04890 0.05219 0.05510 0.05557 Eigenvalues --- 0.05637 0.06024 0.06428 0.06727 0.07282 Eigenvalues --- 0.07331 0.08457 0.08479 0.09374 0.12630 Eigenvalues --- 0.15191 0.15667 0.15716 0.15898 0.15984 Eigenvalues --- 0.15998 0.16000 0.16002 0.16007 0.16014 Eigenvalues --- 0.16020 0.16091 0.16146 0.16935 0.18370 Eigenvalues --- 0.19282 0.20532 0.21153 0.22009 0.22084 Eigenvalues --- 0.22630 0.22952 0.23420 0.23666 0.23954 Eigenvalues --- 0.24302 0.24744 0.24920 0.24969 0.25023 Eigenvalues --- 0.25207 0.25591 0.25787 0.25994 0.26954 Eigenvalues --- 0.27840 0.28920 0.29735 0.30174 0.30540 Eigenvalues --- 0.31858 0.33453 0.34386 0.34468 0.34550 Eigenvalues --- 0.34616 0.34745 0.34908 0.34966 0.35299 Eigenvalues --- 0.35362 0.35387 0.35412 0.35430 0.35448 Eigenvalues --- 0.35678 0.35923 0.35961 0.36521 0.37058 Eigenvalues --- 0.40998 0.41370 0.41877 0.42224 0.42331 Eigenvalues --- 0.42855 0.43742 0.45378 0.46189 0.46486 Eigenvalues --- 0.46792 0.46928 0.47118 0.47308 0.47746 Eigenvalues --- 0.47837 0.48402 0.49575 0.50190 0.52257 Eigenvalues --- 0.52616 0.54136 0.54511 0.56010 0.59381 Eigenvalues --- 0.63999 0.67654 1.25816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.57966643D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33970367D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 -0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 -0.00000 0.00000 -0.00000 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2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 -0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 -0.00000 0.00000 -0.00000 -0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.349616D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983386 6.705346 2 9 0 -2.015820 10.796393 2.824373 3 9 0 2.461905 9.478490 0.052737 4 8 0 1.049061 8.394235 4.505519 5 7 0 1.083587 11.158336 5.096602 6 7 0 2.107069 10.873407 5.928141 7 7 0 2.704446 12.485581 4.457012 8 7 0 -0.529293 7.361552 6.476196 9 7 0 3.815249 4.266441 11.913518 10 6 0 3.051371 11.696180 5.506344 11 6 0 1.457804 12.111878 4.225239 12 6 0 -0.144641 10.403716 5.144055 13 6 0 -0.084436 9.167520 4.203923 14 6 0 -1.387742 8.321470 4.371862 15 6 0 -1.376300 7.099208 3.446650 16 6 0 -1.519538 7.873713 5.799364 17 6 0 -2.201486 7.296347 8.061288 18 6 0 -0.888086 7.035864 7.764222 19 6 0 3.016504 4.738426 11.211703 20 6 0 0.111994 6.451376 8.664037 21 6 0 -0.089778 6.418172 10.052226 22 6 0 0.857426 5.854162 10.892027 23 6 0 2.034943 5.317660 10.349718 24 6 0 2.252419 5.352693 8.965000 25 6 0 1.295660 5.916000 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202549 9.324513 2.032177 28 6 0 1.349007 9.801973 0.737666 29 6 0 0.392144 10.601094 0.127931 30 6 0 -0.751299 10.927088 0.851522 31 6 0 -0.895476 10.448479 2.144773 32 1 0 4.023665 11.731591 5.978946 33 1 0 0.798771 12.498481 3.461008 34 1 0 0.851649 7.943414 5.351500 35 1 0 -2.242824 8.955949 4.124739 36 1 0 -2.739600 7.103856 8.978920 37 1 0 -0.985788 6.852589 10.484247 38 1 0 0.697613 5.833791 11.965112 39 1 0 3.164680 4.936676 8.549749 40 1 0 1.455254 5.938352 7.061681 41 1 0 1.971918 8.707466 2.479581 42 1 0 0.541090 10.957475 -0.885619 43 1 0 -1.532121 11.548539 0.425908 44 1 0 -0.974359 11.057415 4.872950 45 1 0 -0.277746 10.078348 6.176999 46 1 0 -0.497673 6.482885 3.650285 47 1 0 -2.273080 6.493711 3.600655 48 1 0 -1.346263 7.412249 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892338 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622499 4.241476 4.795728 0.000000 5 N 5.413716 3.860098 5.492014 2.826805 0.000000 6 N 5.915549 5.161155 6.049139 3.047872 1.349132 7 N 7.603653 5.272550 5.338452 4.413815 2.190396 8 N 2.553814 5.229122 7.395236 2.727857 4.349739 9 N 9.344983 12.619596 13.025941 8.920142 10.071273 10 C 7.196428 5.803362 5.916709 3.989202 2.080706 11 C 6.559602 3.969760 5.035149 3.750532 1.344824 12 C 4.052619 3.006066 5.794104 2.422946 1.442306 13 C 4.016751 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900282 2.441551 3.831518 15 C 3.744740 3.803340 5.649021 2.946299 5.024928 16 C 1.735412 4.199872 7.172929 2.922787 4.249575 17 C 1.715008 6.301593 9.520811 4.941145 5.873332 18 C 2.541795 6.309950 8.755333 4.027016 5.291358 19 C 8.184294 11.505241 12.136652 7.887248 9.074463 20 C 3.980050 7.583432 9.425497 4.684663 5.985487 21 C 4.700577 8.667198 10.764126 5.997311 6.957309 22 C 6.075184 9.887782 11.541244 6.875767 7.859540 23 C 6.759743 10.151651 11.114073 6.677720 7.912889 24 C 6.290351 9.249813 9.823162 5.530462 7.073624 25 C 4.973048 7.935986 8.908633 4.401226 6.062583 26 C 5.254621 2.376095 3.627787 2.357451 2.959187 27 C 6.423533 3.626557 2.351142 2.646960 3.573201 28 C 7.602386 4.082314 1.346221 4.033412 4.572799 29 C 7.848041 3.620392 2.355802 4.946215 5.047406 30 C 6.926011 2.346963 3.614025 4.796701 4.630441 31 C 5.593401 1.355755 4.073021 3.684327 3.624070 32 H 7.990437 6.877595 6.529587 4.707143 3.122692 33 H 6.731213 3.350273 4.847955 4.242461 2.133606 34 H 4.078724 4.769512 5.746849 0.978721 3.233341 35 H 2.858691 2.264888 6.244095 3.361105 4.106098 36 H 2.451174 7.213677 10.600532 6.002528 6.791757 37 H 4.426988 8.676879 11.295943 6.500959 7.200589 38 H 6.776863 10.749104 12.581782 7.894613 8.699206 39 H 7.115728 9.692977 9.660289 5.725937 7.413786 40 H 4.911154 7.321455 7.916516 3.567958 5.589983 41 H 6.561847 4.514926 2.593094 2.248155 3.693873 42 H 8.886861 4.508634 2.599507 5.991044 6.010126 43 H 7.367734 2.559751 4.514045 5.766747 5.367455 44 H 4.110090 2.312886 6.126611 3.364782 2.072522 45 H 3.472012 3.844034 6.735882 2.718547 2.046182 46 H 4.221925 4.646854 5.538511 2.603281 5.143156 47 H 3.518566 4.379711 6.626968 3.932861 5.938333 48 H 4.645932 3.475780 4.927474 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425369 6.386693 0.000000 9 N 9.077148 11.152920 7.617035 0.000000 10 C 1.321581 1.358163 5.705328 9.840550 0.000000 11 C 2.203458 1.321926 5.619693 11.234681 2.086501 12 C 2.430143 3.594925 3.343250 9.958540 3.466440 13 C 3.268895 4.341826 2.936433 9.933075 4.233641 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704054 6.832740 3.156643 10.327856 6.706621 16 C 4.708187 6.396349 1.304223 8.880048 5.965763 17 C 5.992438 7.999195 2.304994 7.760226 7.312919 18 C 5.202776 7.317331 1.376160 6.856218 6.506603 19 C 8.147459 10.283075 6.471359 1.163318 8.997927 20 C 5.569542 7.799454 2.454855 5.389543 6.791092 21 C 6.456263 8.713642 3.724396 4.831521 7.641285 22 C 7.169002 9.423196 4.867728 3.508992 8.243067 23 C 7.100836 9.303296 5.075133 2.592301 8.073223 24 C 6.302532 8.450110 4.238818 3.509436 7.269144 25 C 5.486490 7.659426 2.858236 4.832347 6.587819 26 C 3.959617 4.231509 4.394710 11.254136 4.543516 27 C 4.289029 4.257684 5.157694 11.403999 4.594865 28 C 5.353845 4.782521 6.512633 12.713148 5.406140 29 C 6.054549 5.257279 7.186386 13.811066 6.099019 30 C 5.826252 5.231695 6.663280 13.696180 6.059634 31 C 4.848682 4.738742 5.331458 12.483466 5.332403 32 H 2.100572 2.150610 6.330397 9.538923 1.081648 33 H 3.230983 2.150299 6.102716 12.178282 3.146632 34 H 3.239360 4.986406 1.873634 8.084748 4.352701 35 H 5.084336 6.086394 3.317776 10.925054 6.119330 36 H 6.856162 8.890908 3.348953 7.721971 8.166001 37 H 6.818419 9.037476 4.065944 5.637458 8.033588 38 H 7.989324 10.229626 5.828168 3.489828 9.034570 39 H 6.575419 8.599318 4.881094 3.491046 7.413909 40 H 5.105345 7.156186 2.511318 5.648467 6.174079 41 H 4.074572 4.326776 4.903108 10.588661 4.388499 42 H 6.991902 5.963131 8.262730 14.809050 6.906836 43 H 6.631296 5.922529 7.425801 14.614668 6.844051 44 H 3.262282 3.968157 4.053133 10.891615 4.125010 45 H 2.526141 4.200785 2.744772 9.134469 3.761672 46 H 5.590169 6.851039 2.959532 9.580968 6.574124 47 H 6.616995 7.836556 3.473137 10.541925 7.684212 48 H 6.029479 6.810231 4.157808 11.271600 6.880562 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413361 2.953081 2.505770 1.501871 2.481056 17 C 7.162053 4.732505 4.781469 3.914705 4.691981 18 C 6.617666 4.331329 4.226764 3.662041 4.345549 19 C 10.276576 8.882832 8.851084 8.889264 9.228547 20 C 7.318156 5.298785 5.225766 4.916220 5.464049 21 C 8.292591 6.322794 6.462321 6.129746 6.764066 22 C 9.163270 7.398768 7.523043 7.323997 7.872313 23 C 9.165355 7.597203 7.555394 7.514812 7.903344 24 C 8.293571 6.771879 6.533119 6.569727 6.831552 25 C 7.327772 5.581744 5.284431 5.209910 5.523928 26 C 3.187208 2.502791 1.520213 2.534748 3.001527 27 C 3.555852 3.558565 2.529320 3.631781 3.688248 28 C 4.184574 4.691411 3.804238 4.784252 4.697960 29 C 4.495113 5.048623 4.346950 5.135721 5.138530 30 C 4.203074 4.366668 3.844396 4.425732 4.666688 31 C 3.554316 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157680 6.595072 7.551895 33 H 1.080665 2.847931 3.525235 4.801866 5.820935 34 H 4.360272 2.662464 1.921360 2.473356 3.050393 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080591 5.685867 5.840308 4.953290 5.697773 37 H 8.532668 6.468051 6.753799 6.299239 7.052736 38 H 9.994893 8.253510 8.483006 8.258008 8.858137 39 H 8.549756 7.241470 6.880625 7.045290 7.165101 40 H 6.793955 5.116291 4.578750 4.582249 4.736427 41 H 3.860266 3.802171 2.722792 3.875182 3.838265 42 H 5.319200 6.093754 5.431267 6.189510 6.109923 43 H 4.867435 5.049419 4.694513 5.099547 5.380122 44 H 2.728889 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187709 46 H 5.986653 4.210569 2.772100 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971915 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532129 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202886 6.705507 27 C 4.868909 7.214645 6.516518 10.420476 7.309295 28 C 6.129235 8.515844 7.875813 11.752681 8.693909 29 C 6.577103 8.976994 8.524247 12.810470 9.495459 30 C 5.864676 8.201588 7.933836 12.642359 9.045035 31 C 4.513857 6.829843 6.574512 11.406907 7.713147 32 H 6.755929 7.922124 7.025835 8.792069 7.098701 33 H 5.677230 7.564807 7.155649 11.189730 8.006912 34 H 2.414119 4.133193 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611605 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163159 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648544 6.840815 42 H 7.644918 10.048519 9.604235 13.825681 10.568111 43 H 6.509880 8.765171 8.638858 13.542563 9.826035 44 H 3.360271 5.081040 4.953763 9.799816 6.063670 45 H 2.558334 3.871802 3.485469 8.044569 4.414994 46 H 2.756293 4.798088 4.169255 8.518663 5.050782 47 H 2.703063 4.532836 4.421248 9.433387 5.597161 48 H 3.435157 5.726934 5.397136 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968317 9.000098 8.949855 7.850088 6.650118 27 C 8.627753 9.521522 9.269803 8.058636 6.990208 28 C 10.014052 10.905866 10.628787 9.396875 8.355501 29 C 10.780571 11.773513 11.623184 10.445100 9.320355 30 C 10.267468 11.363728 11.377371 10.291974 9.074165 31 C 8.911809 10.034683 10.111073 9.076991 7.824279 32 H 7.857763 8.289005 8.012314 7.262518 6.775605 33 H 9.011317 9.968473 10.027294 9.136153 8.088014 34 H 5.030852 5.921355 5.768618 4.661692 3.471562 35 H 6.797869 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175354 8.952803 8.569353 7.307108 6.342388 42 H 11.859162 12.839658 12.659854 11.461977 10.360766 43 H 11.003046 12.152182 12.248666 11.208361 9.956995 44 H 7.009277 8.164470 8.485026 7.726630 6.497983 45 H 5.333817 6.431473 6.739752 6.042060 4.861268 46 H 6.415249 7.394215 7.256328 6.089871 4.862524 47 H 6.811409 7.960729 8.092714 7.110433 5.798616 48 H 7.818391 8.910810 8.889417 7.764966 6.488755 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510032 5.415691 6.192595 6.978563 7.052516 33 H 3.027601 3.504093 3.871757 3.856790 3.417808 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761654 4.047871 5.008919 5.062019 4.101706 36 H 7.271860 8.290301 9.587221 10.018907 9.199187 37 H 8.272505 9.073958 10.447295 11.099696 10.461640 38 H 9.975713 10.540555 11.925868 12.764769 12.310682 39 H 8.076077 8.098260 9.380641 10.521388 10.511072 40 H 5.840834 6.068432 7.411614 8.423079 8.265740 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906601 4.958907 4.029717 45 H 3.453155 4.465322 5.684105 6.108457 5.413439 46 H 3.330103 3.685631 4.786431 5.491666 5.258169 47 H 4.009353 4.749059 5.679860 6.002817 5.434002 48 H 2.665142 3.207540 3.967091 4.283921 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367512 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428419 4.980528 4.932077 0.000000 35 H 2.821925 7.100081 4.716076 3.479358 0.000000 36 H 7.828976 8.726828 8.489369 5.173017 5.219205 37 H 9.082148 8.318474 9.186219 5.559781 6.815247 38 H 10.966875 9.037745 10.805003 6.943637 8.936749 39 H 9.374890 7.315583 9.416671 4.961792 8.060792 40 H 7.074120 6.428894 7.512064 2.703578 5.604222 41 H 3.371227 5.059699 4.087941 3.175956 4.531262 42 H 3.392060 7.736267 4.618903 6.934166 6.071242 43 H 2.137743 7.857258 3.943004 6.552919 4.572524 44 H 2.796422 5.163137 2.685933 3.641471 2.566122 45 H 4.096027 4.612437 3.793750 2.552435 3.055010 46 H 4.260370 7.308493 6.156621 2.616858 3.063773 47 H 4.433686 8.528813 6.746334 3.864069 2.517577 48 H 3.080085 7.765529 5.621137 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304077 4.963808 4.307661 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732884 9.992855 7.244893 5.378715 42 H 11.087039 12.184223 13.835386 11.496061 9.443880 43 H 9.714280 11.113983 13.068408 11.479263 9.188695 44 H 5.967050 7.011943 8.965517 8.253117 6.074403 45 H 4.770648 5.427635 7.243606 6.626992 4.574442 46 H 5.814309 6.861338 8.425341 6.309385 3.968383 47 H 5.432831 7.012115 8.900823 7.515792 5.117383 48 H 6.732153 8.111852 9.907824 8.018695 5.635105 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955475 4.508712 0.000000 45 H 4.539957 7.164073 6.067123 1.773242 0.000000 46 H 3.523945 6.455649 6.093237 4.759039 4.400000 47 H 4.917064 6.926138 6.014925 4.912514 4.844433 48 H 3.562904 5.188875 4.586886 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970624414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426590030 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000010 -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 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2429 95. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000163 -0.000003041 -0.000001894 2 9 -0.000000477 -0.000001555 -0.000000956 3 9 0.000002176 0.000002701 0.000001285 4 8 0.000000619 0.000000807 0.000000200 5 7 -0.000002004 0.000000810 0.000000738 6 7 -0.000002137 0.000001372 0.000001414 7 7 -0.000002879 0.000002122 0.000001902 8 7 0.000000369 -0.000000888 -0.000000677 9 7 0.000000103 0.000001874 0.000001192 10 6 -0.000002708 0.000002272 0.000002040 11 6 -0.000002445 0.000001226 0.000001260 12 6 -0.000001462 -0.000000466 0.000000018 13 6 0.000000210 -0.000000104 -0.000000141 14 6 0.000000756 -0.000001334 -0.000000921 15 6 0.000002311 -0.000001055 -0.000001097 16 6 0.000000321 -0.000001666 -0.000001180 17 6 -0.000000438 -0.000002528 -0.000001625 18 6 0.000000021 -0.000001452 -0.000000855 19 6 -0.000000062 0.000001412 0.000000694 20 6 0.000000031 -0.000000713 -0.000000411 21 6 -0.000000715 -0.000001111 -0.000000605 22 6 -0.000000469 -0.000000542 -0.000000231 23 6 0.000000031 0.000000629 0.000000484 24 6 0.000000745 0.000001029 0.000000651 25 6 0.000000805 0.000000338 0.000000102 26 6 0.000000530 0.000000209 0.000000073 27 6 0.000001240 0.000001301 0.000000567 28 6 0.000001382 0.000001637 0.000000871 29 6 0.000001174 0.000000941 0.000000343 30 6 0.000000514 -0.000000168 -0.000000216 31 6 0.000000084 -0.000000479 -0.000000312 32 1 -0.000002989 0.000003047 0.000002532 33 1 -0.000002266 0.000000724 0.000000947 34 1 0.000000552 0.000000403 0.000000273 35 1 0.000000353 -0.000001959 -0.000001329 36 1 -0.000000673 -0.000003191 -0.000001885 37 1 -0.000001324 -0.000001920 -0.000000995 38 1 -0.000001261 -0.000000745 -0.000000273 39 1 0.000001324 0.000001878 0.000000942 40 1 0.000001299 0.000000674 0.000000158 41 1 0.000001459 0.000001881 0.000000927 42 1 0.000001379 0.000001225 0.000000531 43 1 0.000000162 -0.000000750 -0.000000516 44 1 -0.000001814 -0.000001005 -0.000000325 45 1 -0.000001703 -0.000000588 -0.000000031 46 1 0.000002710 -0.000000408 -0.000000796 47 1 0.000002723 -0.000001926 -0.000001767 48 1 0.000002606 -0.000000919 -0.000001105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003191 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000045 Search for a local minimum. Step number 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 17 53 DE= 2.68D-11 DEPred=-6.35D-12 R=-4.23D+00 Trust test=-4.23D+00 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00294 0.00353 0.00497 0.00651 Eigenvalues --- 0.00877 0.00962 0.01492 0.01567 0.01655 Eigenvalues --- 0.01810 0.01898 0.02044 0.02064 0.02124 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02233 Eigenvalues --- 0.02237 0.02240 0.02257 0.02289 0.02442 Eigenvalues --- 0.02488 0.02544 0.03185 0.03567 0.04699 Eigenvalues --- 0.04797 0.04905 0.05217 0.05502 0.05551 Eigenvalues --- 0.05638 0.06021 0.06432 0.06709 0.07205 Eigenvalues --- 0.07318 0.08449 0.08485 0.09380 0.12601 Eigenvalues --- 0.15044 0.15656 0.15724 0.15893 0.15984 Eigenvalues --- 0.15999 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16020 0.16092 0.16139 0.16894 0.18362 Eigenvalues --- 0.19220 0.20604 0.21135 0.22007 0.22123 Eigenvalues --- 0.22664 0.22956 0.23411 0.23670 0.23946 Eigenvalues --- 0.24316 0.24745 0.24919 0.24969 0.25027 Eigenvalues --- 0.25199 0.25584 0.25790 0.25986 0.27023 Eigenvalues --- 0.27832 0.28914 0.29747 0.30184 0.30529 Eigenvalues --- 0.31864 0.33459 0.34377 0.34466 0.34538 Eigenvalues --- 0.34617 0.34747 0.34897 0.34966 0.35299 Eigenvalues --- 0.35361 0.35387 0.35414 0.35430 0.35448 Eigenvalues --- 0.35677 0.35922 0.35957 0.36524 0.37041 Eigenvalues --- 0.40767 0.41397 0.41937 0.42192 0.42323 Eigenvalues --- 0.42862 0.43708 0.45377 0.46250 0.46495 Eigenvalues --- 0.46777 0.46930 0.47114 0.47285 0.47734 Eigenvalues --- 0.47834 0.48349 0.49582 0.50075 0.52254 Eigenvalues --- 0.52633 0.54141 0.54546 0.55998 0.59376 Eigenvalues --- 0.63910 0.67609 1.25784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-3.66791564D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51809273D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 -0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 -0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 -0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 -0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 -0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A59 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A60 2.08834 0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09289 A62 2.10195 -0.00000 0.00000 0.00000 0.00000 2.10195 A63 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A64 2.08247 -0.00000 0.00000 -0.00000 -0.00000 2.08247 A65 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A66 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A67 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A68 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 A69 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 -0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A72 2.07060 -0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A74 2.13564 0.00000 0.00000 0.00000 0.00000 2.13564 A75 2.06335 -0.00000 0.00000 -0.00000 -0.00000 2.06335 A76 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A77 2.11957 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D11 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05365 0.00000 0.00000 -0.00000 -0.00000 -3.05365 D13 0.09598 0.00000 0.00000 -0.00000 -0.00000 0.09598 D14 -1.55613 0.00000 0.00000 0.00001 0.00001 -1.55612 D15 2.58754 0.00000 0.00000 0.00002 0.00002 2.58756 D16 0.53855 0.00000 0.00000 0.00002 0.00002 0.53857 D17 1.47768 0.00000 0.00000 0.00002 0.00002 1.47769 D18 -0.66183 0.00000 0.00000 0.00002 0.00002 -0.66181 D19 -2.71082 0.00000 0.00000 0.00002 0.00002 -2.71080 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D24 0.00678 -0.00000 0.00000 -0.00000 -0.00000 0.00678 D25 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D26 -0.00878 -0.00000 0.00000 -0.00000 -0.00000 -0.00878 D27 3.13441 -0.00000 0.00000 -0.00001 -0.00001 3.13441 D28 0.01492 -0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 0.00000 -0.00000 -0.00000 -3.13811 D30 0.94239 0.00000 0.00000 0.00001 0.00001 0.94240 D31 3.06481 0.00000 0.00000 0.00001 0.00001 3.06482 D32 -1.10528 0.00000 0.00000 0.00001 0.00001 -1.10527 D33 3.06356 -0.00000 0.00000 0.00001 0.00001 3.06357 D34 -1.09720 0.00000 0.00000 0.00001 0.00001 -1.09720 D35 1.01588 0.00000 0.00000 0.00001 0.00001 1.01589 D36 -1.12137 -0.00000 0.00000 0.00001 0.00001 -1.12136 D37 1.00105 -0.00000 0.00000 0.00001 0.00001 1.00106 D38 3.11414 0.00000 0.00000 0.00001 0.00001 3.11415 D39 -1.03981 0.00000 0.00000 0.00000 0.00000 -1.03980 D40 1.07955 0.00000 0.00000 0.00000 0.00000 1.07956 D41 -3.13750 0.00000 0.00000 0.00000 0.00000 -3.13750 D42 3.12906 0.00000 0.00000 0.00000 0.00000 3.12906 D43 -1.03476 0.00000 0.00000 0.00000 0.00000 -1.03476 D44 1.03137 -0.00000 0.00000 0.00000 0.00000 1.03137 D45 1.03306 -0.00000 0.00000 0.00000 0.00000 1.03306 D46 -3.13077 0.00000 0.00000 0.00000 0.00000 -3.13076 D47 -1.06463 -0.00000 0.00000 0.00000 0.00000 -1.06463 D48 -0.03481 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0.00000 3.14020 D85 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00686 D86 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D87 -3.11517 0.00000 0.00000 0.00000 0.00000 -3.11517 D88 0.01639 0.00000 0.00000 0.00000 0.00000 0.01639 D89 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D90 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D91 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D94 0.00359 0.00000 0.00000 0.00000 0.00000 0.00359 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13286 0.00000 0.00000 -0.00000 -0.00000 -3.13286 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.10343 0.00000 0.00000 0.00000 0.00000 -3.10343 D102 0.03222 0.00000 0.00000 0.00000 0.00000 0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000024 0.000004 NO Predicted change in Energy=-1.204603D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995616 7.983399 6.705351 2 9 0 -2.015821 10.796382 2.824368 3 9 0 2.461923 9.478506 0.052751 4 8 0 1.049064 8.394233 4.505522 5 7 0 1.083578 11.158343 5.096598 6 7 0 2.107073 10.873414 5.928121 7 7 0 2.704414 12.485613 4.457004 8 7 0 -0.529293 7.361543 6.476195 9 7 0 3.815240 4.266416 11.913514 10 6 0 3.051361 11.696203 5.506321 11 6 0 1.457773 12.111900 4.225243 12 6 0 -0.144643 10.403712 5.144057 13 6 0 -0.084434 9.167516 4.203925 14 6 0 -1.387739 8.321463 4.371862 15 6 0 -1.376291 7.099201 3.446651 16 6 0 -1.519537 7.873709 5.799363 17 6 0 -2.201481 7.296361 8.061293 18 6 0 -0.888084 7.035866 7.764224 19 6 0 3.016496 4.738406 11.211700 20 6 0 0.111994 6.451373 8.664038 21 6 0 -0.089763 6.418199 10.052230 22 6 0 0.857439 5.854184 10.892030 23 6 0 2.034938 5.317646 10.349717 24 6 0 2.252399 5.352649 8.964995 25 6 0 1.295642 5.915962 8.134335 26 6 0 0.061841 9.644872 2.768034 27 6 0 1.202559 9.324518 2.032184 28 6 0 1.349021 9.801981 0.737675 29 6 0 0.392156 10.601098 0.127936 30 6 0 -0.751292 10.927085 0.851523 31 6 0 -0.895472 10.448474 2.144772 32 1 0 4.023661 11.731618 5.978911 33 1 0 0.798726 12.498506 3.461025 34 1 0 0.851651 7.943409 5.351501 35 1 0 -2.242821 8.955940 4.124735 36 1 0 -2.739592 7.103878 8.978928 37 1 0 -0.985758 6.852645 10.484252 38 1 0 0.697639 5.833837 11.965117 39 1 0 3.164645 4.936604 8.549741 40 1 0 1.455223 5.938291 7.061675 41 1 0 1.971929 8.707475 2.479591 42 1 0 0.541105 10.957481 -0.885612 43 1 0 -1.532116 11.548533 0.425906 44 1 0 -0.974367 11.057404 4.872954 45 1 0 -0.277742 10.078344 6.177002 46 1 0 -0.497663 6.482879 3.650290 47 1 0 -2.273070 6.493702 3.600653 48 1 0 -1.346250 7.412240 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892330 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622496 4.241476 4.795726 0.000000 5 N 5.413703 3.860093 5.492002 2.826812 0.000000 6 N 5.915548 5.161150 6.049104 3.047869 1.349132 7 N 7.603640 5.272535 5.338440 4.413833 2.190396 8 N 2.553814 5.229123 7.395238 2.727859 4.349751 9 N 9.344981 12.619600 13.025938 8.920143 10.071295 10 C 7.196424 5.803351 5.916675 3.989210 2.080706 11 C 6.559583 3.969748 5.035154 3.750553 1.344824 12 C 4.052604 3.006069 5.794100 2.422946 1.442306 13 C 4.016745 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985707 5.900285 2.441551 3.831519 15 C 3.744749 3.803339 5.649030 2.946297 5.024929 16 C 1.735412 4.199870 7.172932 2.922787 4.249577 17 C 1.715008 6.301587 9.520811 4.941141 5.873324 18 C 2.541795 6.309948 8.755333 4.027014 5.291361 19 C 8.184293 11.505244 12.136649 7.887248 9.074483 20 C 3.980050 7.583432 9.425496 4.684662 5.985497 21 C 4.700578 8.667190 10.764115 5.997300 6.957297 22 C 6.075185 9.887776 11.541233 6.875758 7.859534 23 C 6.759742 10.151653 11.114071 6.677720 7.912907 24 C 6.290349 9.249823 9.823171 5.530474 7.073664 25 C 4.973046 7.935997 8.908644 4.401240 6.062622 26 C 5.254616 2.376096 3.627787 2.357450 2.959181 27 C 6.423532 3.626557 2.351142 2.646959 3.573192 28 C 7.602385 4.082313 1.346221 4.033410 4.572787 29 C 7.848039 3.620391 2.355802 4.946214 5.047393 30 C 6.926007 2.346963 3.614024 4.796700 4.630431 31 C 5.593395 1.355755 4.073021 3.684327 3.624062 32 H 7.990438 6.877583 6.529541 4.707147 3.122692 33 H 6.731186 3.350258 4.847985 4.242487 2.133606 34 H 4.078722 4.769513 5.746848 0.978721 3.233352 35 H 2.858690 2.264887 6.244098 3.361105 4.106097 36 H 2.451175 7.213670 10.600532 6.002524 6.791745 37 H 4.426989 8.676861 11.295923 6.500939 7.200557 38 H 6.776864 10.749093 12.581764 7.894598 8.699188 39 H 7.115726 9.692994 9.660307 5.725958 7.413844 40 H 4.911151 7.321473 7.916539 3.567987 5.590044 41 H 6.561847 4.514926 2.593094 2.248154 3.693866 42 H 8.886860 4.508634 2.599507 5.991043 6.010113 43 H 7.367730 2.559751 4.514045 5.766746 5.367445 44 H 4.110064 2.312891 6.126612 3.364782 2.072521 45 H 3.472000 3.844042 6.735876 2.718545 2.046183 46 H 4.221933 4.646854 5.538521 2.603279 5.143160 47 H 3.518582 4.379709 6.626977 3.932860 5.938334 48 H 4.645941 3.475779 4.927482 3.337078 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425387 6.386712 0.000000 9 N 9.077180 11.152967 7.617034 0.000000 10 C 1.321581 1.358163 5.705349 9.840598 0.000000 11 C 2.203459 1.321926 5.619707 11.234713 2.086501 12 C 2.430144 3.594924 3.343253 9.958545 3.466440 13 C 3.268890 4.341830 2.936435 9.933076 4.233639 14 C 4.598707 5.838930 2.467102 10.019526 5.690472 15 C 5.704051 6.832745 3.156639 10.327847 6.706621 16 C 4.708195 6.396354 1.304223 8.880047 5.965772 17 C 5.992443 7.999190 2.304994 7.760225 7.312923 18 C 5.202789 7.317342 1.376159 6.856217 6.506619 19 C 8.147489 10.283119 6.471358 1.163318 8.997972 20 C 5.569563 7.799476 2.454855 5.389542 6.791119 21 C 6.456261 8.713638 3.724394 4.831521 7.641287 22 C 7.169006 9.423202 4.867726 3.508991 8.243078 23 C 7.100865 9.303334 5.075132 2.592301 8.073264 24 C 6.302585 8.450176 4.238819 3.509436 7.269212 25 C 5.486541 7.659486 2.858238 4.832346 6.587882 26 C 3.959601 4.231504 4.394711 11.254136 4.543501 27 C 4.289003 4.257680 5.157695 11.403998 4.594843 28 C 5.353815 4.782507 6.512635 12.713146 5.406110 29 C 6.054522 5.257258 7.186388 13.811066 6.098987 30 C 5.826232 5.231673 6.663281 13.696181 6.059609 31 C 4.848667 4.738727 5.331459 12.483467 5.332385 32 H 2.100572 2.150610 6.330421 9.538983 1.081648 33 H 3.230984 2.150299 6.102726 12.178310 3.146632 34 H 3.239368 4.986429 1.873636 8.084748 4.352718 35 H 5.084337 6.086389 3.317777 10.925054 6.119329 36 H 6.856164 8.890898 3.348953 7.721969 8.166002 37 H 6.818396 9.037446 4.065939 5.637459 8.033566 38 H 7.989316 10.229615 5.828165 3.489828 9.034566 39 H 6.575490 8.599410 4.881096 3.491045 7.414001 40 H 5.105418 7.156271 2.511322 5.648467 6.174166 41 H 4.074544 4.326780 4.903110 10.588659 4.388481 42 H 6.991872 5.963107 8.262731 14.809049 6.906801 43 H 6.631278 5.922504 7.425802 14.614670 6.844025 44 H 3.262284 3.968152 4.053129 10.891617 4.125010 45 H 2.526147 4.200785 2.744777 9.134471 3.761676 46 H 5.590166 6.851051 2.959526 9.580956 6.574129 47 H 6.616996 7.836561 3.473133 10.541916 7.684214 48 H 6.029470 6.810232 4.157804 11.271591 6.880557 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323892 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810790 3.913814 2.553485 1.532995 0.000000 16 C 5.413362 2.953078 2.505769 1.501871 2.481056 17 C 7.162042 4.732492 4.781464 3.914705 4.691987 18 C 6.617670 4.331324 4.226762 3.662040 4.345549 19 C 10.276605 8.882837 8.851084 8.889262 9.228538 20 C 7.318168 5.298784 5.225765 4.916219 5.464046 21 C 8.292580 6.322775 6.462309 6.129742 6.764066 22 C 9.163267 7.398754 7.523034 7.323993 7.872311 23 C 9.165380 7.597206 7.555395 7.514811 7.903337 24 C 8.293621 6.771899 6.533129 6.569728 6.831541 25 C 7.327819 5.581764 5.284443 5.209911 5.523917 26 C 3.187211 2.502790 1.520213 2.534749 3.001530 27 C 3.555860 3.558563 2.529320 3.631784 3.688254 28 C 4.184576 4.691408 3.804238 4.784255 4.697967 29 C 4.495107 5.048621 4.346950 5.135724 5.138536 30 C 4.203063 4.366668 3.844396 4.425733 4.666692 31 C 3.554308 3.092160 2.557097 3.118722 3.625425 32 H 3.131093 4.453658 5.157677 6.595074 7.551894 33 H 1.080665 2.847929 3.525247 4.801868 5.820945 34 H 4.360294 2.662466 1.921360 2.473355 3.050388 35 H 4.864626 2.745435 2.170178 1.093068 2.158276 36 H 8.080574 5.685851 5.840302 4.953290 5.697781 37 H 8.532632 6.468017 6.753779 6.299233 7.052740 38 H 9.994875 8.253488 8.482992 8.258003 8.858137 39 H 8.549829 7.241501 6.880643 7.045293 7.165086 40 H 6.794027 5.116328 4.578774 4.582253 4.736411 41 H 3.860281 3.802167 2.722791 3.875185 3.838271 42 H 5.319192 6.093753 5.431267 6.189512 6.109929 43 H 4.867420 5.049420 4.694513 5.099548 5.380124 44 H 2.728882 1.090528 2.193458 2.811999 4.226495 45 H 3.310095 1.091126 2.181745 2.752681 4.187711 46 H 5.986667 4.210569 2.772101 2.166400 1.092386 47 H 6.772994 4.711738 3.507613 2.172392 1.092959 48 H 5.769034 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692904 0.000000 20 C 3.590445 2.535640 1.466783 4.226224 0.000000 21 C 4.716952 3.032219 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451260 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451290 2.424686 25 C 4.148506 3.760413 2.481900 3.717278 1.402952 26 C 3.850549 6.217453 5.715871 10.202886 6.705506 27 C 4.868911 7.214643 6.516517 10.420475 7.309294 28 C 6.129237 8.515843 7.875812 11.752679 8.693908 29 C 6.577104 8.976992 8.524246 12.810469 9.495458 30 C 5.864676 8.201585 7.933835 12.642359 9.045035 31 C 4.513857 6.829838 6.574510 11.406908 7.713146 32 H 6.755941 7.922134 7.025857 8.792125 7.098734 33 H 5.677227 7.564788 7.155647 11.189755 8.006919 34 H 2.414119 4.133190 3.109911 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611602 2.942187 37 H 4.824487 2.746925 2.727942 4.584454 2.163159 38 H 6.862468 5.077767 4.648322 2.672958 3.409025 39 H 6.175170 5.882376 4.631258 2.673435 3.409732 40 H 3.766759 4.026795 2.681293 4.593474 2.152925 41 H 4.889416 7.110836 6.237090 9.648541 6.840814 42 H 7.644919 10.048517 9.604234 13.825680 10.568111 43 H 6.509879 8.765167 8.638857 13.542564 9.826034 44 H 3.360261 5.081019 4.953751 9.799817 6.063663 45 H 2.558335 3.871789 3.485464 8.044571 4.414992 46 H 2.756293 4.798093 4.169253 8.518652 5.050777 47 H 2.703065 4.532847 4.421250 9.433378 5.597159 48 H 3.435157 5.726940 5.397136 10.189862 6.503149 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968306 9.000089 8.949855 7.850098 6.650129 27 C 8.627741 9.521512 9.269802 8.058646 6.990219 28 C 10.014041 10.905855 10.628786 9.396885 8.355511 29 C 10.780561 11.773503 11.623183 10.445110 9.320365 30 C 10.267458 11.363720 11.377371 10.291983 9.074175 31 C 8.911799 10.034675 10.111073 9.077001 7.824289 32 H 7.857773 8.289025 8.012366 7.262597 6.775677 33 H 9.011300 9.968465 10.027315 9.136198 8.088055 34 H 5.030842 5.921347 5.768618 4.661702 3.471575 35 H 6.797866 8.064042 8.383722 7.524548 6.151348 36 H 2.940022 4.261493 5.278809 5.290271 4.290408 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175342 8.952792 8.569351 7.307118 6.342400 42 H 11.859151 12.839648 12.659854 11.461986 10.360776 43 H 11.003037 12.152174 12.248667 11.208370 9.957005 44 H 7.009254 8.164452 8.485026 7.726645 6.497998 45 H 5.333796 6.431457 6.739753 6.042078 4.861287 46 H 6.415248 7.394211 7.256318 6.089856 4.862510 47 H 6.811416 7.960732 8.092707 7.110418 5.798600 48 H 7.818390 8.910807 8.889410 7.764955 6.488746 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510014 5.415662 6.192556 6.978524 7.052486 33 H 3.027617 3.504121 3.871783 3.856804 3.417809 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761654 4.047872 5.008921 5.062021 4.101706 36 H 7.271855 8.290299 9.587219 10.018904 9.199183 37 H 8.272486 9.073938 10.447275 11.099677 10.461621 38 H 9.975698 10.540539 11.925851 12.764754 12.310668 39 H 8.076095 8.098279 9.380659 10.521406 10.511089 40 H 5.840857 6.068455 7.411637 8.423100 8.265759 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906603 4.958911 4.029721 45 H 3.453155 4.465318 5.684102 6.108456 5.413441 46 H 3.330107 3.685639 4.786440 5.491673 5.258174 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665144 3.207545 3.967098 4.283928 3.886534 31 32 33 34 35 31 C 0.000000 32 H 6.367491 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428420 4.980543 4.932100 0.000000 35 H 2.821925 7.100081 4.716068 3.479358 0.000000 36 H 7.828971 8.726836 8.489344 5.173013 5.219205 37 H 9.082129 8.318459 9.186177 5.559764 6.815241 38 H 10.966861 9.037749 10.804981 6.943625 8.936745 39 H 9.374907 7.315688 9.416738 4.961810 8.060796 40 H 7.074139 6.428987 7.512129 2.703607 5.604226 41 H 3.371227 5.059672 4.087974 3.175954 4.531264 42 H 3.392060 7.736224 4.618915 6.934166 6.071244 43 H 2.137743 7.857228 3.942996 6.552919 4.572525 44 H 2.796426 5.163137 2.685922 3.641471 2.566118 45 H 4.096030 4.612442 3.793745 2.552436 3.055017 46 H 4.260372 7.308495 6.156639 2.616852 3.063773 47 H 4.433687 8.528815 6.746339 3.864066 2.517576 48 H 3.080087 7.765520 5.621148 3.718293 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324877 0.000000 38 H 4.727038 2.462672 0.000000 39 H 6.304070 4.963808 4.307660 0.000000 40 H 4.757198 4.302147 4.962720 2.477870 0.000000 41 H 8.186045 8.732864 9.992838 7.244912 5.378741 42 H 11.087037 12.184204 13.835370 11.496078 9.443901 43 H 9.714275 11.113965 13.068395 11.479280 9.188712 44 H 5.967027 7.011904 8.965491 8.253143 6.074432 45 H 4.770633 5.427598 7.243582 6.627021 4.574478 46 H 5.814316 6.861341 8.425340 6.309366 3.968362 47 H 5.432845 7.012129 8.900831 7.515769 5.117356 48 H 6.732160 8.111853 9.907822 8.018681 5.635092 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067126 1.773242 0.000000 46 H 3.523953 6.455657 6.093241 4.759036 4.400001 47 H 4.917071 6.926145 6.014927 4.912510 4.844437 48 H 3.562909 5.188882 4.586889 4.420658 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970344454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426309937 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000013 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 4.22D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3420 1022. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2232 1105. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000305 -0.000003016 -0.000001872 2 9 -0.000000431 -0.000001573 -0.000000886 3 9 0.000002182 0.000002673 0.000001280 4 8 0.000000674 0.000000702 0.000000454 5 7 -0.000002084 0.000000752 0.000000967 6 7 -0.000002290 0.000001469 0.000001270 7 7 -0.000002696 0.000002263 0.000001980 8 7 0.000000376 -0.000000865 -0.000000698 9 7 0.000000089 0.000001892 0.000001172 10 6 -0.000002715 0.000002251 0.000002010 11 6 -0.000002429 0.000000947 0.000001162 12 6 -0.000001372 -0.000000324 0.000000014 13 6 0.000000028 -0.000000109 -0.000000163 14 6 0.000000788 -0.000001238 -0.000001003 15 6 0.000002291 -0.000001103 -0.000001172 16 6 0.000000527 -0.000001679 -0.000001042 17 6 -0.000000351 -0.000002590 -0.000001595 18 6 0.000000051 -0.000001414 -0.000000913 19 6 0.000000155 0.000001272 0.000000917 20 6 -0.000000002 -0.000000717 -0.000000518 21 6 -0.000000726 -0.000001119 -0.000000587 22 6 -0.000000778 -0.000000432 -0.000000141 23 6 0.000000090 0.000000621 0.000000371 24 6 0.000000784 0.000001071 0.000000466 25 6 0.000000719 0.000000401 0.000000083 26 6 0.000000484 0.000000204 0.000000018 27 6 0.000001182 0.000001292 0.000000632 28 6 0.000001424 0.000001669 0.000000793 29 6 0.000001163 0.000000929 0.000000341 30 6 0.000000455 -0.000000162 -0.000000152 31 6 0.000000146 -0.000000491 -0.000000321 32 1 -0.000002986 0.000003050 0.000002540 33 1 -0.000002282 0.000000756 0.000000882 34 1 0.000000574 0.000000449 0.000000175 35 1 0.000000351 -0.000001952 -0.000001333 36 1 -0.000000732 -0.000003185 -0.000001911 37 1 -0.000001316 -0.000001976 -0.000000987 38 1 -0.000001267 -0.000000782 -0.000000233 39 1 0.000001376 0.000001898 0.000000940 40 1 0.000001334 0.000000696 0.000000195 41 1 0.000001462 0.000001884 0.000000905 42 1 0.000001385 0.000001226 0.000000510 43 1 0.000000174 -0.000000747 -0.000000515 44 1 -0.000001856 -0.000001003 -0.000000296 45 1 -0.000001703 -0.000000662 -0.000000105 46 1 0.000002718 -0.000000405 -0.000000785 47 1 0.000002732 -0.000001899 -0.000001749 48 1 0.000002607 -0.000000922 -0.000001100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003185 RMS 0.000001352 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 0.000000037 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 17 54 DE= -3.37D-11 DEPred=-1.20D-11 R= 2.79D+00 Trust test= 2.79D+00 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00236 0.00288 0.00341 0.00460 0.00722 Eigenvalues --- 0.00869 0.00955 0.01473 0.01576 0.01656 Eigenvalues --- 0.01810 0.01897 0.02044 0.02065 0.02124 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02233 Eigenvalues --- 0.02236 0.02241 0.02256 0.02289 0.02444 Eigenvalues --- 0.02484 0.02530 0.03185 0.03572 0.04698 Eigenvalues --- 0.04792 0.04894 0.05219 0.05509 0.05558 Eigenvalues --- 0.05637 0.06025 0.06427 0.06727 0.07280 Eigenvalues --- 0.07335 0.08456 0.08482 0.09369 0.12639 Eigenvalues --- 0.15223 0.15665 0.15716 0.15896 0.15983 Eigenvalues --- 0.15998 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16021 0.16086 0.16149 0.16967 0.18378 Eigenvalues --- 0.19283 0.20523 0.21143 0.22007 0.22084 Eigenvalues --- 0.22632 0.22957 0.23419 0.23673 0.23954 Eigenvalues --- 0.24307 0.24745 0.24917 0.24968 0.25026 Eigenvalues --- 0.25202 0.25590 0.25784 0.25985 0.26992 Eigenvalues --- 0.27809 0.28954 0.29735 0.30174 0.30541 Eigenvalues --- 0.31852 0.33451 0.34384 0.34466 0.34552 Eigenvalues --- 0.34616 0.34746 0.34908 0.34965 0.35299 Eigenvalues --- 0.35362 0.35387 0.35410 0.35429 0.35448 Eigenvalues --- 0.35677 0.35923 0.35959 0.36523 0.37066 Eigenvalues --- 0.40864 0.41377 0.41933 0.42213 0.42326 Eigenvalues --- 0.42853 0.43733 0.45379 0.46214 0.46506 Eigenvalues --- 0.46806 0.46948 0.47107 0.47315 0.47738 Eigenvalues --- 0.47830 0.48387 0.49574 0.50196 0.52262 Eigenvalues --- 0.52591 0.54119 0.54506 0.56015 0.59380 Eigenvalues --- 0.64007 0.67660 1.25774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.65627780D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35815579D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 -0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 -0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 -0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 -0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 -0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 -0.00000 0.00000 -0.00000 -0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00001 -0.00001 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D9 3.06121 -0.00000 0.00000 -0.00000 -0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 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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 0.000024 0.000004 NO Predicted change in Energy=-1.011823D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983386 6.705346 2 9 0 -2.015820 10.796394 2.824374 3 9 0 2.461904 9.478490 0.052736 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083588 11.158336 5.096602 6 7 0 2.107068 10.873407 5.928142 7 7 0 2.704446 12.485581 4.457013 8 7 0 -0.529293 7.361552 6.476196 9 7 0 3.815249 4.266441 11.913519 10 6 0 3.051371 11.696180 5.506345 11 6 0 1.457805 12.111877 4.225240 12 6 0 -0.144641 10.403716 5.144055 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387742 8.321470 4.371862 15 6 0 -1.376299 7.099208 3.446649 16 6 0 -1.519538 7.873713 5.799363 17 6 0 -2.201486 7.296347 8.061288 18 6 0 -0.888086 7.035864 7.764222 19 6 0 3.016504 4.738426 11.211703 20 6 0 0.111994 6.451377 8.664037 21 6 0 -0.089778 6.418173 10.052226 22 6 0 0.857426 5.854163 10.892027 23 6 0 2.034943 5.317660 10.349718 24 6 0 2.252419 5.352693 8.965000 25 6 0 1.295660 5.915999 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202549 9.324513 2.032176 28 6 0 1.349007 9.801973 0.737666 29 6 0 0.392143 10.601094 0.127931 30 6 0 -0.751300 10.927089 0.851522 31 6 0 -0.895476 10.448479 2.144773 32 1 0 4.023664 11.731591 5.978948 33 1 0 0.798772 12.498480 3.461008 34 1 0 0.851649 7.943414 5.351500 35 1 0 -2.242824 8.955949 4.124739 36 1 0 -2.739600 7.103857 8.978919 37 1 0 -0.985787 6.852590 10.484246 38 1 0 0.697614 5.833793 11.965112 39 1 0 3.164680 4.936675 8.549749 40 1 0 1.455254 5.938351 7.061681 41 1 0 1.971918 8.707466 2.479580 42 1 0 0.541089 10.957475 -0.885619 43 1 0 -1.532122 11.548539 0.425908 44 1 0 -0.974359 11.057415 4.872950 45 1 0 -0.277746 10.078348 6.176999 46 1 0 -0.497672 6.482885 3.650285 47 1 0 -2.273080 6.493711 3.600654 48 1 0 -1.346262 7.412248 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892338 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622499 4.241476 4.795728 0.000000 5 N 5.413715 3.860098 5.492014 2.826804 0.000000 6 N 5.915548 5.161155 6.049140 3.047872 1.349132 7 N 7.603653 5.272550 5.338453 4.413814 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349739 9 N 9.344982 12.619596 13.025942 8.920142 10.071273 10 C 7.196427 5.803362 5.916711 3.989202 2.080706 11 C 6.559602 3.969760 5.035149 3.750532 1.344824 12 C 4.052619 3.006065 5.794104 2.422946 1.442306 13 C 4.016751 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900281 2.441551 3.831518 15 C 3.744740 3.803340 5.649021 2.946299 5.024928 16 C 1.735412 4.199871 7.172929 2.922787 4.249574 17 C 1.715008 6.301592 9.520812 4.941144 5.873332 18 C 2.541795 6.309950 8.755334 4.027016 5.291357 19 C 8.184294 11.505240 12.136653 7.887248 9.074462 20 C 3.980050 7.583431 9.425497 4.684663 5.985487 21 C 4.700577 8.667197 10.764127 5.997311 6.957309 22 C 6.075184 9.887781 11.541245 6.875767 7.859539 23 C 6.759743 10.151651 11.114074 6.677720 7.912888 24 C 6.290351 9.249813 9.823163 5.530463 7.073624 25 C 4.973048 7.935986 8.908634 4.401227 6.062583 26 C 5.254620 2.376095 3.627787 2.357451 2.959187 27 C 6.423533 3.626557 2.351142 2.646960 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848040 3.620392 2.355802 4.946215 5.047406 30 C 6.926010 2.346963 3.614025 4.796701 4.630442 31 C 5.593400 1.355755 4.073021 3.684327 3.624070 32 H 7.990436 6.877595 6.529590 4.707143 3.122692 33 H 6.731213 3.350273 4.847954 4.242460 2.133606 34 H 4.078724 4.769512 5.746849 0.978721 3.233340 35 H 2.858691 2.264888 6.244095 3.361105 4.106098 36 H 2.451174 7.213676 10.600532 6.002528 6.791756 37 H 4.426988 8.676877 11.295943 6.500959 7.200588 38 H 6.776863 10.749103 12.581782 7.894613 8.699205 39 H 7.115728 9.692977 9.660290 5.725937 7.413786 40 H 4.911154 7.321456 7.916517 3.567958 5.589984 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886860 4.508634 2.599507 5.991044 6.010127 43 H 7.367733 2.559751 4.514045 5.766747 5.367456 44 H 4.110089 2.312885 6.126611 3.364782 2.072522 45 H 3.472011 3.844033 6.735882 2.718547 2.046182 46 H 4.221925 4.646854 5.538511 2.603281 5.143156 47 H 3.518566 4.379711 6.626968 3.932861 5.938333 48 H 4.645932 3.475780 4.927473 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425369 6.386692 0.000000 9 N 9.077148 11.152920 7.617035 0.000000 10 C 1.321581 1.358163 5.705328 9.840549 0.000000 11 C 2.203458 1.321926 5.619693 11.234680 2.086501 12 C 2.430143 3.594925 3.343250 9.958540 3.466440 13 C 3.268895 4.341826 2.936433 9.933075 4.233641 14 C 4.598705 5.838928 2.467103 10.019528 5.690470 15 C 5.704054 6.832740 3.156643 10.327856 6.706621 16 C 4.708186 6.396348 1.304223 8.880048 5.965762 17 C 5.992437 7.999194 2.304994 7.760226 7.312918 18 C 5.202775 7.317330 1.376160 6.856218 6.506602 19 C 8.147458 10.283074 6.471359 1.163318 8.997926 20 C 5.569541 7.799454 2.454855 5.389543 6.791091 21 C 6.456261 8.713641 3.724396 4.831520 7.641283 22 C 7.169001 9.423194 4.867728 3.508992 8.243066 23 C 7.100835 9.303295 5.075133 2.592301 8.073222 24 C 6.302532 8.450110 4.238818 3.509436 7.269144 25 C 5.486490 7.659426 2.858236 4.832346 6.587819 26 C 3.959618 4.231509 4.394710 11.254136 4.543517 27 C 4.289030 4.257685 5.157694 11.404000 4.594867 28 C 5.353847 4.782522 6.512634 12.713149 5.406142 29 C 6.054550 5.257280 7.186387 13.811067 6.099020 30 C 5.826253 5.231696 6.663280 13.696180 6.059635 31 C 4.848682 4.738742 5.331457 12.483466 5.332403 32 H 2.100572 2.150610 6.330396 9.538922 1.081648 33 H 3.230983 2.150300 6.102716 12.178281 3.146632 34 H 3.239360 4.986406 1.873635 8.084748 4.352701 35 H 5.084336 6.086394 3.317776 10.925054 6.119330 36 H 6.856161 8.890907 3.348953 7.721971 8.166000 37 H 6.818417 9.037475 4.065944 5.637458 8.033587 38 H 7.989323 10.229624 5.828168 3.489828 9.034569 39 H 6.575420 8.599318 4.881094 3.491046 7.413909 40 H 5.105345 7.156186 2.511318 5.648467 6.174080 41 H 4.074573 4.326776 4.903109 10.588662 4.388501 42 H 6.991903 5.963132 8.262730 14.809051 6.906838 43 H 6.631296 5.922530 7.425801 14.614668 6.844052 44 H 3.262282 3.968157 4.053133 10.891615 4.125010 45 H 2.526141 4.200785 2.744772 9.134469 3.761672 46 H 5.590169 6.851039 2.959532 9.580968 6.574125 47 H 6.616995 7.836556 3.473137 10.541925 7.684212 48 H 6.029479 6.810231 4.157808 11.271600 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162053 4.732505 4.781469 3.914705 4.691981 18 C 6.617666 4.331329 4.226764 3.662041 4.345549 19 C 10.276575 8.882832 8.851083 8.889263 9.228546 20 C 7.318155 5.298785 5.225766 4.916220 5.464049 21 C 8.292590 6.322793 6.462321 6.129746 6.764066 22 C 9.163269 7.398767 7.523043 7.323997 7.872313 23 C 9.165354 7.597202 7.555394 7.514812 7.903344 24 C 8.293570 6.771880 6.533119 6.569728 6.831552 25 C 7.327772 5.581744 5.284431 5.209910 5.523928 26 C 3.187208 2.502791 1.520213 2.534748 3.001527 27 C 3.555852 3.558566 2.529321 3.631781 3.688248 28 C 4.184575 4.691411 3.804238 4.784252 4.697960 29 C 4.495113 5.048623 4.346950 5.135721 5.138530 30 C 4.203075 4.366668 3.844396 4.425732 4.666688 31 C 3.554316 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157680 6.595072 7.551895 33 H 1.080665 2.847931 3.525234 4.801865 5.820934 34 H 4.360272 2.662464 1.921360 2.473356 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080591 5.685866 5.840307 4.953290 5.697773 37 H 8.532667 6.468050 6.753799 6.299239 7.052736 38 H 9.994892 8.253509 8.483006 8.258007 8.858137 39 H 8.549756 7.241470 6.880625 7.045290 7.165100 40 H 6.793956 5.116292 4.578751 4.582249 4.736427 41 H 3.860266 3.802171 2.722792 3.875182 3.838264 42 H 5.319200 6.093754 5.431267 6.189509 6.109923 43 H 4.867436 5.049419 4.694512 5.099547 5.380122 44 H 2.728890 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986653 4.210569 2.772100 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451260 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532129 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715873 10.202886 6.705507 27 C 4.868909 7.214645 6.516518 10.420477 7.309295 28 C 6.129235 8.515844 7.875813 11.752681 8.693909 29 C 6.577103 8.976994 8.524247 12.810471 9.495459 30 C 5.864676 8.201588 7.933836 12.642359 9.045035 31 C 4.513857 6.829842 6.574512 11.406907 7.713147 32 H 6.755928 7.922122 7.025834 8.792068 7.098700 33 H 5.677230 7.564807 7.155649 11.189729 8.006912 34 H 2.414119 4.133193 3.109912 7.021433 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110838 6.237091 9.648544 6.840816 42 H 7.644918 10.048518 9.604235 13.825681 10.568112 43 H 6.509879 8.765170 8.638858 13.542563 9.826035 44 H 3.360270 5.081040 4.953763 9.799816 6.063670 45 H 2.558333 3.871801 3.485469 8.044569 4.414994 46 H 2.756293 4.798088 4.169255 8.518663 5.050782 47 H 2.703063 4.532836 4.421248 9.433386 5.597161 48 H 3.435157 5.726934 5.397136 10.189870 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968317 9.000098 8.949855 7.850088 6.650118 27 C 8.627753 9.521523 9.269803 8.058637 6.990209 28 C 10.014052 10.905866 10.628788 9.396876 8.355502 29 C 10.780571 11.773513 11.623184 10.445101 9.320355 30 C 10.267467 11.363728 11.377371 10.291974 9.074165 31 C 8.911809 10.034683 10.111073 9.076992 7.824279 32 H 7.857762 8.289004 8.012313 7.262518 6.775605 33 H 9.011316 9.968472 10.027294 9.136153 8.088014 34 H 5.030852 5.921355 5.768618 4.661692 3.471563 35 H 6.797869 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175354 8.952803 8.569354 7.307109 6.342389 42 H 11.859162 12.839658 12.659855 11.461978 10.360767 43 H 11.003046 12.152181 12.248666 11.208361 9.956995 44 H 7.009276 8.164469 8.485026 7.726630 6.497984 45 H 5.333816 6.431473 6.739752 6.042060 4.861268 46 H 6.415249 7.394215 7.256328 6.089871 4.862524 47 H 6.811409 7.960729 8.092714 7.110433 5.798616 48 H 7.818391 8.910810 8.889417 7.764966 6.488755 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510033 5.415693 6.192597 6.978565 7.052517 33 H 3.027600 3.504093 3.871757 3.856789 3.417807 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271860 8.290301 9.587221 10.018906 9.199186 37 H 8.272505 9.073958 10.447294 11.099696 10.461639 38 H 9.975713 10.540555 11.925868 12.764769 12.310682 39 H 8.076077 8.098261 9.380642 10.521389 10.511072 40 H 5.840835 6.068433 7.411615 8.423080 8.265740 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976414 4.906601 4.958907 4.029717 45 H 3.453155 4.465322 5.684106 6.108457 5.413439 46 H 3.330104 3.685631 4.786431 5.491666 5.258169 47 H 4.009353 4.749058 5.679860 6.002817 5.434002 48 H 2.665142 3.207540 3.967090 4.283921 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367513 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428419 4.980528 4.932077 0.000000 35 H 2.821925 7.100081 4.716076 3.479358 0.000000 36 H 7.828975 8.726826 8.489369 5.173017 5.219205 37 H 9.082147 8.318472 9.186218 5.559781 6.815247 38 H 10.966874 9.037743 10.805002 6.943637 8.936749 39 H 9.374890 7.315583 9.416671 4.961793 8.060792 40 H 7.074120 6.428894 7.512064 2.703579 5.604222 41 H 3.371227 5.059701 4.087940 3.175956 4.531262 42 H 3.392060 7.736270 4.618903 6.934167 6.071241 43 H 2.137743 7.857259 3.943004 6.552919 4.572524 44 H 2.796421 5.163137 2.685934 3.641471 2.566122 45 H 4.096027 4.612436 3.793750 2.552435 3.055009 46 H 4.260370 7.308493 6.156620 2.616858 3.063773 47 H 4.433686 8.528813 6.746334 3.864069 2.517577 48 H 3.080085 7.765529 5.621137 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304077 4.963808 4.307661 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732884 9.992855 7.244894 5.378716 42 H 11.087038 12.184223 13.835386 11.496062 9.443881 43 H 9.714279 11.113982 13.068408 11.479263 9.188695 44 H 5.967050 7.011942 8.965516 8.253117 6.074403 45 H 4.770648 5.427634 7.243606 6.626992 4.574442 46 H 5.814309 6.861339 8.425341 6.309385 3.968383 47 H 5.432831 7.012115 8.900824 7.515792 5.117382 48 H 6.732153 8.111852 9.907824 8.018695 5.635105 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955475 4.508712 0.000000 45 H 4.539957 7.164073 6.067122 1.773242 0.000000 46 H 3.523944 6.455649 6.093238 4.759040 4.400000 47 H 4.917064 6.926138 6.014925 4.912515 4.844433 48 H 3.562903 5.188875 4.586886 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970820967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426786587 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000013 -0.000007 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 1138. 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 3.33D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3595 3344. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000123 -0.000003055 -0.000001886 2 9 -0.000000494 -0.000001547 -0.000000965 3 9 0.000002171 0.000002702 0.000001289 4 8 0.000000639 0.000000822 0.000000152 5 7 -0.000002139 0.000000845 0.000000638 6 7 -0.000001996 0.000001334 0.000001541 7 7 -0.000002968 0.000002040 0.000001922 8 7 0.000000381 -0.000000890 -0.000000691 9 7 0.000000015 0.000001927 0.000001114 10 6 -0.000002700 0.000002332 0.000001975 11 6 -0.000002285 0.000001328 0.000001266 12 6 -0.000001519 -0.000000560 0.000000002 13 6 0.000000219 -0.000000099 -0.000000126 14 6 0.000000748 -0.000001352 -0.000000896 15 6 0.000002316 -0.000001039 -0.000001075 16 6 0.000000266 -0.000001646 -0.000001233 17 6 -0.000000440 -0.000002519 -0.000001648 18 6 -0.000000006 -0.000001474 -0.000000761 19 6 0.000000345 0.000001172 0.000001047 20 6 0.000000033 -0.000000714 -0.000000386 21 6 -0.000000733 -0.000001089 -0.000000699 22 6 -0.000000667 -0.000000445 -0.000000166 23 6 -0.000000135 0.000000722 0.000000370 24 6 0.000000767 0.000001041 0.000000402 25 6 0.000000735 0.000000368 0.000000103 26 6 0.000000536 0.000000204 0.000000107 27 6 0.000001288 0.000001292 0.000000531 28 6 0.000001348 0.000001652 0.000000878 29 6 0.000001183 0.000000932 0.000000354 30 6 0.000000546 -0.000000174 -0.000000240 31 6 0.000000048 -0.000000445 -0.000000332 32 1 -0.000003014 0.000003041 0.000002524 33 1 -0.000002272 0.000000709 0.000000962 34 1 0.000000549 0.000000387 0.000000298 35 1 0.000000349 -0.000001959 -0.000001327 36 1 -0.000000653 -0.000003190 -0.000001899 37 1 -0.000001302 -0.000001927 -0.000000991 38 1 -0.000001234 -0.000000760 -0.000000228 39 1 0.000001370 0.000001850 0.000000960 40 1 0.000001309 0.000000668 0.000000163 41 1 0.000001462 0.000001875 0.000000936 42 1 0.000001374 0.000001222 0.000000544 43 1 0.000000162 -0.000000753 -0.000000512 44 1 -0.000001817 -0.000000989 -0.000000339 45 1 -0.000001699 -0.000000583 -0.000000001 46 1 0.000002711 -0.000000411 -0.000000798 47 1 0.000002721 -0.000001930 -0.000001769 48 1 0.000002607 -0.000000917 -0.000001111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003190 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000056 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= 9.28D-11 DEPred=-1.01D-11 R=-9.17D+00 Trust test=-9.17D+00 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00253 0.00295 0.00356 0.00506 0.00639 Eigenvalues --- 0.00877 0.00964 0.01501 0.01572 0.01655 Eigenvalues --- 0.01810 0.01898 0.02043 0.02064 0.02124 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02233 Eigenvalues --- 0.02238 0.02241 0.02261 0.02289 0.02442 Eigenvalues --- 0.02488 0.02548 0.03186 0.03570 0.04700 Eigenvalues --- 0.04798 0.04910 0.05217 0.05504 0.05552 Eigenvalues --- 0.05638 0.06022 0.06435 0.06707 0.07194 Eigenvalues --- 0.07316 0.08443 0.08486 0.09382 0.12601 Eigenvalues --- 0.15050 0.15639 0.15722 0.15894 0.15984 Eigenvalues --- 0.15999 0.16000 0.16003 0.16006 0.16014 Eigenvalues --- 0.16021 0.16092 0.16141 0.16898 0.18368 Eigenvalues --- 0.19229 0.20614 0.21124 0.22007 0.22127 Eigenvalues --- 0.22673 0.22958 0.23411 0.23670 0.23944 Eigenvalues --- 0.24322 0.24745 0.24917 0.24968 0.25031 Eigenvalues --- 0.25206 0.25584 0.25788 0.25980 0.27065 Eigenvalues --- 0.27846 0.28960 0.29748 0.30180 0.30526 Eigenvalues --- 0.31851 0.33460 0.34383 0.34467 0.34541 Eigenvalues --- 0.34619 0.34753 0.34899 0.34964 0.35298 Eigenvalues --- 0.35361 0.35387 0.35406 0.35431 0.35448 Eigenvalues --- 0.35677 0.35923 0.35956 0.36533 0.37042 Eigenvalues --- 0.41065 0.41401 0.41915 0.42209 0.42311 Eigenvalues --- 0.42871 0.43705 0.45379 0.46095 0.46476 Eigenvalues --- 0.46762 0.46897 0.47110 0.47287 0.47735 Eigenvalues --- 0.47849 0.48325 0.49584 0.50064 0.52234 Eigenvalues --- 0.52727 0.54139 0.54581 0.55999 0.59351 Eigenvalues --- 0.63877 0.67598 1.25828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-5.06922004D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52725357D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.523221D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995615 7.983400 6.705351 2 9 0 -2.015822 10.796381 2.824368 3 9 0 2.461925 9.478507 0.052752 4 8 0 1.049065 8.394234 4.505523 5 7 0 1.083577 11.158344 5.096597 6 7 0 2.107072 10.873416 5.928120 7 7 0 2.704411 12.485616 4.457003 8 7 0 -0.529293 7.361542 6.476195 9 7 0 3.815239 4.266413 11.913514 10 6 0 3.051359 11.696206 5.506320 11 6 0 1.457771 12.111902 4.225243 12 6 0 -0.144644 10.403712 5.144057 13 6 0 -0.084434 9.167516 4.203925 14 6 0 -1.387738 8.321463 4.371862 15 6 0 -1.376289 7.099200 3.446651 16 6 0 -1.519536 7.873709 5.799363 17 6 0 -2.201480 7.296363 8.061294 18 6 0 -0.888084 7.035866 7.764224 19 6 0 3.016496 4.738404 11.211700 20 6 0 0.111994 6.451373 8.664038 21 6 0 -0.089761 6.418202 10.052230 22 6 0 0.857440 5.854186 10.892030 23 6 0 2.034937 5.317644 10.349716 24 6 0 2.252396 5.352644 8.964994 25 6 0 1.295640 5.915957 8.134334 26 6 0 0.061841 9.644872 2.768034 27 6 0 1.202560 9.324519 2.032185 28 6 0 1.349022 9.801982 0.737676 29 6 0 0.392157 10.601098 0.127937 30 6 0 -0.751292 10.927085 0.851523 31 6 0 -0.895472 10.448473 2.144772 32 1 0 4.023659 11.731622 5.978909 33 1 0 0.798722 12.498507 3.461025 34 1 0 0.851651 7.943409 5.351501 35 1 0 -2.242821 8.955939 4.124735 36 1 0 -2.739591 7.103881 8.978929 37 1 0 -0.985754 6.852651 10.484253 38 1 0 0.697642 5.833842 11.965118 39 1 0 3.164642 4.936596 8.549740 40 1 0 1.455220 5.938285 7.061674 41 1 0 1.971930 8.707476 2.479592 42 1 0 0.541106 10.957482 -0.885612 43 1 0 -1.532115 11.548532 0.425905 44 1 0 -0.974368 11.057403 4.872955 45 1 0 -0.277742 10.078343 6.177003 46 1 0 -0.497662 6.482879 3.650291 47 1 0 -2.273069 6.493701 3.600652 48 1 0 -1.346248 7.412239 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892330 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622495 4.241477 4.795726 0.000000 5 N 5.413701 3.860092 5.492001 2.826812 0.000000 6 N 5.915547 5.161150 6.049103 3.047870 1.349132 7 N 7.603638 5.272533 5.338440 4.413835 2.190396 8 N 2.553814 5.229123 7.395238 2.727859 4.349752 9 N 9.344982 12.619601 13.025938 8.920143 10.071298 10 C 7.196423 5.803350 5.916674 3.989211 2.080706 11 C 6.559581 3.969746 5.035154 3.750554 1.344824 12 C 4.052602 3.006070 5.794100 2.422946 1.442306 13 C 4.016745 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985707 5.900285 2.441551 3.831519 15 C 3.744750 3.803339 5.649030 2.946297 5.024929 16 C 1.735412 4.199870 7.172932 2.922787 4.249577 17 C 1.715008 6.301587 9.520811 4.941141 5.873323 18 C 2.541795 6.309948 8.755333 4.027014 5.291361 19 C 8.184293 11.505244 12.136649 7.887248 9.074485 20 C 3.980050 7.583432 9.425496 4.684662 5.985498 21 C 4.700578 8.667189 10.764113 5.997298 6.957296 22 C 6.075185 9.887775 11.541232 6.875757 7.859534 23 C 6.759742 10.151654 11.114071 6.677720 7.912909 24 C 6.290349 9.249824 9.823172 5.530476 7.073668 25 C 4.973046 7.935998 8.908645 4.401241 6.062626 26 C 5.254616 2.376096 3.627787 2.357450 2.959180 27 C 6.423532 3.626557 2.351141 2.646959 3.573191 28 C 7.602385 4.082314 1.346221 4.033410 4.572786 29 C 7.848039 3.620391 2.355802 4.946214 5.047392 30 C 6.926007 2.346963 3.614024 4.796700 4.630430 31 C 5.593395 1.355755 4.073021 3.684327 3.624061 32 H 7.990438 6.877582 6.529540 4.707148 3.122692 33 H 6.731183 3.350257 4.847986 4.242488 2.133606 34 H 4.078721 4.769513 5.746848 0.978721 3.233353 35 H 2.858690 2.264887 6.244098 3.361105 4.106097 36 H 2.451175 7.213670 10.600531 6.002524 6.791744 37 H 4.426989 8.676859 11.295921 6.500937 7.200553 38 H 6.776865 10.749092 12.581762 7.894597 8.699186 39 H 7.115725 9.692996 9.660309 5.725960 7.413850 40 H 4.911150 7.321475 7.916541 3.567991 5.590051 41 H 6.561846 4.514926 2.593094 2.248154 3.693865 42 H 8.886860 4.508634 2.599507 5.991043 6.010112 43 H 7.367729 2.559751 4.514045 5.766746 5.367444 44 H 4.110062 2.312891 6.126612 3.364782 2.072521 45 H 3.471999 3.844042 6.735876 2.718545 2.046183 46 H 4.221934 4.646855 5.538522 2.603279 5.143160 47 H 3.518584 4.379709 6.626977 3.932860 5.938334 48 H 4.645942 3.475779 4.927482 3.337077 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425389 6.386713 0.000000 9 N 9.077184 11.152972 7.617035 0.000000 10 C 1.321581 1.358163 5.705351 9.840603 0.000000 11 C 2.203459 1.321926 5.619708 11.234717 2.086501 12 C 2.430144 3.594924 3.343253 9.958546 3.466441 13 C 3.268890 4.341831 2.936435 9.933076 4.233640 14 C 4.598707 5.838931 2.467102 10.019527 5.690472 15 C 5.704052 6.832745 3.156638 10.327847 6.706622 16 C 4.708196 6.396354 1.304223 8.880048 5.965773 17 C 5.992442 7.999189 2.304994 7.760226 7.312922 18 C 5.202791 7.317343 1.376159 6.856218 6.506621 19 C 8.147493 10.283123 6.471358 1.163318 8.997977 20 C 5.569565 7.799478 2.454855 5.389542 6.791121 21 C 6.456260 8.713637 3.724394 4.831521 7.641286 22 C 7.169006 9.423202 4.867725 3.508992 8.243079 23 C 7.100868 9.303337 5.075132 2.592301 8.073268 24 C 6.302591 8.450183 4.238819 3.509436 7.269219 25 C 5.486547 7.659492 2.858238 4.832346 6.587889 26 C 3.959600 4.231504 4.394711 11.254137 4.543501 27 C 4.289002 4.257680 5.157695 11.403999 4.594842 28 C 5.353814 4.782507 6.512635 12.713147 5.406108 29 C 6.054520 5.257256 7.186388 13.811066 6.098986 30 C 5.826230 5.231672 6.663281 13.696182 6.059607 31 C 4.848667 4.738726 5.331459 12.483468 5.332384 32 H 2.100572 2.150609 6.330423 9.538989 1.081648 33 H 3.230984 2.150299 6.102727 12.178313 3.146632 34 H 3.239369 4.986431 1.873636 8.084748 4.352720 35 H 5.084338 6.086389 3.317777 10.925054 6.119329 36 H 6.856164 8.890897 3.348953 7.721969 8.166001 37 H 6.818392 9.037442 4.065939 5.637459 8.033562 38 H 7.989314 10.229614 5.828165 3.489829 9.034565 39 H 6.575498 8.599419 4.881097 3.491045 7.414012 40 H 5.105427 7.156280 2.511322 5.648468 6.174176 41 H 4.074543 4.326780 4.903110 10.588659 4.388480 42 H 6.991871 5.963105 8.262731 14.809050 6.906799 43 H 6.631277 5.922502 7.425802 14.614670 6.844023 44 H 3.262284 3.968151 4.053129 10.891618 4.125009 45 H 2.526147 4.200785 2.744777 9.134472 3.761676 46 H 5.590167 6.851052 2.959525 9.580955 6.574130 47 H 6.616997 7.836561 3.473132 10.541915 7.684215 48 H 6.029470 6.810232 4.157804 11.271590 6.880557 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323892 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810790 3.913814 2.553485 1.532995 0.000000 16 C 5.413362 2.953078 2.505769 1.501871 2.481056 17 C 7.162040 4.732490 4.781464 3.914705 4.691987 18 C 6.617670 4.331323 4.226761 3.662040 4.345549 19 C 10.276608 8.882838 8.851085 8.889262 9.228538 20 C 7.318169 5.298784 5.225765 4.916219 5.464046 21 C 8.292578 6.322773 6.462308 6.129742 6.764066 22 C 9.163266 7.398753 7.523033 7.323993 7.872311 23 C 9.165382 7.597206 7.555395 7.514811 7.903336 24 C 8.293626 6.771901 6.533131 6.569728 6.831539 25 C 7.327824 5.581766 5.284444 5.209911 5.523916 26 C 3.187211 2.502790 1.520213 2.534749 3.001530 27 C 3.555860 3.558562 2.529320 3.631784 3.688255 28 C 4.184576 4.691408 3.804238 4.784255 4.697967 29 C 4.495106 5.048621 4.346950 5.135724 5.138536 30 C 4.203062 4.366668 3.844397 4.425734 4.666692 31 C 3.554308 3.092160 2.557097 3.118722 3.625425 32 H 3.131093 4.453658 5.157678 6.595075 7.551895 33 H 1.080665 2.847929 3.525247 4.801867 5.820945 34 H 4.360295 2.662466 1.921360 2.473355 3.050388 35 H 4.864626 2.745435 2.170178 1.093068 2.158276 36 H 8.080573 5.685849 5.840301 4.953290 5.697782 37 H 8.532628 6.468013 6.753776 6.299232 7.052741 38 H 9.994873 8.253485 8.482991 8.258002 8.858137 39 H 8.549836 7.241505 6.880645 7.045293 7.165084 40 H 6.794034 5.116333 4.578777 4.582253 4.736408 41 H 3.860281 3.802167 2.722791 3.875185 3.838271 42 H 5.319191 6.093753 5.431267 6.189512 6.109930 43 H 4.867419 5.049420 4.694513 5.099548 5.380124 44 H 2.728882 1.090528 2.193458 2.811999 4.226494 45 H 3.310095 1.091126 2.181745 2.752682 4.187711 46 H 5.986667 4.210569 2.772101 2.166400 1.092386 47 H 6.772994 4.711738 3.507613 2.172392 1.092959 48 H 5.769034 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032219 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451291 2.424686 25 C 4.148506 3.760413 2.481900 3.717278 1.402952 26 C 3.850549 6.217452 5.715871 10.202887 6.705506 27 C 4.868911 7.214643 6.516517 10.420475 7.309294 28 C 6.129237 8.515843 7.875812 11.752679 8.693908 29 C 6.577104 8.976992 8.524246 12.810470 9.495458 30 C 5.864676 8.201585 7.933835 12.642360 9.045035 31 C 4.513857 6.829838 6.574510 11.406908 7.713146 32 H 6.755942 7.922134 7.025859 8.792131 7.098737 33 H 5.677227 7.564786 7.155647 11.189757 8.006920 34 H 2.414119 4.133190 3.109910 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611602 2.942187 37 H 4.824487 2.746926 2.727942 4.584455 2.163159 38 H 6.862468 5.077767 4.648322 2.672958 3.409025 39 H 6.175170 5.882376 4.631258 2.673436 3.409732 40 H 3.766759 4.026794 2.681293 4.593474 2.152925 41 H 4.889416 7.110836 6.237090 9.648542 6.840814 42 H 7.644919 10.048517 9.604234 13.825680 10.568111 43 H 6.509879 8.765167 8.638857 13.542565 9.826034 44 H 3.360260 5.081017 4.953750 9.799818 6.063663 45 H 2.558335 3.871788 3.485464 8.044571 4.414992 46 H 2.756293 4.798094 4.169253 8.518651 5.050776 47 H 2.703066 4.532848 4.421250 9.433377 5.597159 48 H 3.435157 5.726940 5.397136 10.189861 6.503149 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968305 9.000088 8.949855 7.850099 6.650130 27 C 8.627740 9.521511 9.269802 8.058647 6.990220 28 C 10.014039 10.905854 10.628786 9.396886 8.355513 29 C 10.780559 11.773502 11.623183 10.445111 9.320366 30 C 10.267456 11.363719 11.377371 10.291985 9.074176 31 C 8.911798 10.034674 10.111074 9.077003 7.824291 32 H 7.857773 8.289026 8.012371 7.262605 6.775684 33 H 9.011298 9.968464 10.027317 9.136202 8.088059 34 H 5.030841 5.921346 5.768618 4.661703 3.471576 35 H 6.797866 8.064042 8.383722 7.524548 6.151348 36 H 2.940023 4.261494 5.278809 5.290271 4.290408 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150553 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175340 8.952791 8.569351 7.307120 6.342401 42 H 11.859150 12.839647 12.659854 11.461987 10.360778 43 H 11.003036 12.152173 12.248667 11.208371 9.957006 44 H 7.009252 8.164450 8.485026 7.726647 6.497999 45 H 5.333794 6.431456 6.739754 6.042080 4.861289 46 H 6.415247 7.394210 7.256317 6.089854 4.862508 47 H 6.811416 7.960732 8.092706 7.110415 5.798598 48 H 7.818389 8.910806 8.889409 7.764954 6.488744 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510013 5.415661 6.192554 6.978522 7.052484 33 H 3.027617 3.504122 3.871783 3.856803 3.417808 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761654 4.047872 5.008921 5.062021 4.101706 36 H 7.271855 8.290299 9.587219 10.018904 9.199183 37 H 8.272483 9.073936 10.447272 11.099675 10.461619 38 H 9.975697 10.540537 11.925849 12.764752 12.310667 39 H 8.076097 8.098281 9.380661 10.521408 10.511091 40 H 5.840859 6.068458 7.411639 8.423102 8.265761 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906603 4.958911 4.029722 45 H 3.453155 4.465318 5.684102 6.108456 5.413441 46 H 3.330108 3.685640 4.786440 5.491674 5.258174 47 H 4.009356 4.749065 5.679868 6.002823 5.434005 48 H 2.665144 3.207545 3.967098 4.283928 3.886534 31 32 33 34 35 31 C 0.000000 32 H 6.367490 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980546 4.932101 0.000000 35 H 2.821925 7.100082 4.716067 3.479358 0.000000 36 H 7.828970 8.726836 8.489341 5.173013 5.219205 37 H 9.082127 8.318455 9.186173 5.559762 6.815241 38 H 10.966860 9.037748 10.804978 6.943624 8.936745 39 H 9.374909 7.315700 9.416745 4.961812 8.060796 40 H 7.074142 6.428998 7.512135 2.703611 5.604227 41 H 3.371227 5.059671 4.087975 3.175954 4.531264 42 H 3.392060 7.736221 4.618915 6.934166 6.071244 43 H 2.137743 7.857226 3.942995 6.552919 4.572525 44 H 2.796426 5.163137 2.685922 3.641471 2.566117 45 H 4.096031 4.612442 3.793745 2.552435 3.055018 46 H 4.260373 7.308496 6.156640 2.616852 3.063773 47 H 4.433687 8.528816 6.746339 3.864065 2.517576 48 H 3.080087 7.765520 5.621148 3.718292 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324879 0.000000 38 H 4.727039 2.462672 0.000000 39 H 6.304070 4.963808 4.307661 0.000000 40 H 4.757197 4.302146 4.962720 2.477870 0.000000 41 H 8.186045 8.732861 9.992836 7.244915 5.378744 42 H 11.087037 12.184201 13.835369 11.496080 9.443903 43 H 9.714275 11.113962 13.068394 11.479282 9.188715 44 H 5.967024 7.011900 8.965488 8.253147 6.074435 45 H 4.770631 5.427594 7.243579 6.627024 4.574482 46 H 5.814317 6.861342 8.425340 6.309363 3.968359 47 H 5.432847 7.012131 8.900832 7.515766 5.117353 48 H 6.732161 8.111853 9.907822 8.018679 5.635090 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955479 4.508718 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523954 6.455658 6.093242 4.759036 4.400001 47 H 4.917071 6.926145 6.014927 4.912510 4.844437 48 H 3.562909 5.188883 4.586890 4.420658 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969958128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425923600 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000014 0.000008 -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 3.77D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 1346 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3267. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2239 199. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000343 -0.000003008 -0.000001864 2 9 -0.000000403 -0.000001582 -0.000000891 3 9 0.000002210 0.000002665 0.000001262 4 8 0.000000679 0.000000696 0.000000457 5 7 -0.000002088 0.000000786 0.000000990 6 7 -0.000002288 0.000001489 0.000001233 7 7 -0.000002659 0.000002296 0.000001964 8 7 0.000000348 -0.000000855 -0.000000694 9 7 0.000000088 0.000001892 0.000001169 10 6 -0.000002720 0.000002206 0.000002055 11 6 -0.000002490 0.000000879 0.000001173 12 6 -0.000001351 -0.000000320 -0.000000002 13 6 0.000000018 -0.000000079 -0.000000177 14 6 0.000000794 -0.000001227 -0.000001013 15 6 0.000002287 -0.000001092 -0.000001163 16 6 0.000000571 -0.000001714 -0.000001017 17 6 -0.000000349 -0.000002587 -0.000001610 18 6 0.000000077 -0.000001416 -0.000000938 19 6 0.000000100 0.000001306 0.000000870 20 6 0.000000002 -0.000000715 -0.000000518 21 6 -0.000000716 -0.000001124 -0.000000608 22 6 -0.000000715 -0.000000465 -0.000000150 23 6 0.000000079 0.000000627 0.000000368 24 6 0.000000780 0.000001068 0.000000520 25 6 0.000000717 0.000000401 0.000000100 26 6 0.000000475 0.000000200 0.000000004 27 6 0.000001177 0.000001291 0.000000643 28 6 0.000001397 0.000001669 0.000000826 29 6 0.000001172 0.000000933 0.000000319 30 6 0.000000452 -0.000000164 -0.000000136 31 6 0.000000131 -0.000000500 -0.000000297 32 1 -0.000002971 0.000003057 0.000002542 33 1 -0.000002284 0.000000771 0.000000873 34 1 0.000000586 0.000000435 0.000000184 35 1 0.000000348 -0.000001948 -0.000001337 36 1 -0.000000737 -0.000003185 -0.000001902 37 1 -0.000001322 -0.000001978 -0.000000981 38 1 -0.000001265 -0.000000785 -0.000000240 39 1 0.000001369 0.000001904 0.000000947 40 1 0.000001338 0.000000698 0.000000198 41 1 0.000001457 0.000001887 0.000000901 42 1 0.000001384 0.000001228 0.000000507 43 1 0.000000171 -0.000000745 -0.000000516 44 1 -0.000001862 -0.000001006 -0.000000299 45 1 -0.000001699 -0.000000655 -0.000000118 46 1 0.000002720 -0.000000406 -0.000000786 47 1 0.000002731 -0.000001904 -0.000001750 48 1 0.000002607 -0.000000923 -0.000001099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003185 RMS 0.000001353 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 0.000000043 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 17 56 DE= -4.41D-11 DEPred=-1.52D-11 R= 2.90D+00 Trust test= 2.90D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00237 0.00288 0.00341 0.00459 0.00723 Eigenvalues --- 0.00870 0.00956 0.01480 0.01580 0.01657 Eigenvalues --- 0.01811 0.01897 0.02044 0.02065 0.02124 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02233 Eigenvalues --- 0.02236 0.02241 0.02261 0.02289 0.02444 Eigenvalues --- 0.02485 0.02532 0.03186 0.03576 0.04699 Eigenvalues --- 0.04791 0.04897 0.05219 0.05510 0.05559 Eigenvalues --- 0.05637 0.06027 0.06429 0.06729 0.07276 Eigenvalues --- 0.07341 0.08455 0.08484 0.09368 0.12644 Eigenvalues --- 0.15238 0.15647 0.15715 0.15897 0.15984 Eigenvalues --- 0.15998 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16022 0.16086 0.16151 0.16993 0.18394 Eigenvalues --- 0.19293 0.20523 0.21128 0.22005 0.22078 Eigenvalues --- 0.22629 0.22954 0.23420 0.23675 0.23955 Eigenvalues --- 0.24313 0.24746 0.24918 0.24968 0.25031 Eigenvalues --- 0.25203 0.25593 0.25782 0.25982 0.27023 Eigenvalues --- 0.27799 0.29007 0.29731 0.30168 0.30547 Eigenvalues --- 0.31840 0.33452 0.34386 0.34468 0.34556 Eigenvalues --- 0.34617 0.34747 0.34909 0.34966 0.35299 Eigenvalues --- 0.35362 0.35387 0.35408 0.35430 0.35448 Eigenvalues --- 0.35677 0.35923 0.35960 0.36529 0.37071 Eigenvalues --- 0.41034 0.41362 0.41923 0.42242 0.42342 Eigenvalues --- 0.42854 0.43717 0.45379 0.46172 0.46496 Eigenvalues --- 0.46815 0.46935 0.47103 0.47311 0.47740 Eigenvalues --- 0.47844 0.48415 0.49577 0.50217 0.52261 Eigenvalues --- 0.52679 0.54129 0.54506 0.56019 0.59377 Eigenvalues --- 0.64004 0.67665 1.25820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.50876561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36701975D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 0.00000 0.00000 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0.00000 0.00000 2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A61 2.09289 -0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 -0.00000 0.00000 -0.00000 -0.00000 2.07060 A73 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 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-1.06463 0.00000 0.00000 -0.00000 -0.00000 -1.06463 D48 -0.03482 0.00000 0.00000 0.00001 0.00001 -0.03481 D49 -3.13722 0.00000 0.00000 0.00000 0.00000 -3.13721 D50 2.04023 0.00000 0.00000 0.00000 0.00000 2.04024 D51 -1.06217 0.00000 0.00000 0.00000 0.00000 -1.06216 D52 -2.14191 0.00000 0.00000 0.00001 0.00001 -2.14191 D53 1.03887 0.00000 0.00000 0.00000 0.00000 1.03888 D54 1.00578 0.00000 0.00000 -0.00000 -0.00000 1.00578 D55 3.10236 0.00000 0.00000 -0.00000 -0.00000 3.10236 D56 -1.08627 0.00000 0.00000 -0.00000 -0.00000 -1.08627 D57 -1.11364 -0.00000 0.00000 -0.00000 -0.00000 -1.11364 D58 0.98293 -0.00000 0.00000 -0.00000 -0.00000 0.98293 D59 3.07749 -0.00000 0.00000 -0.00000 -0.00000 3.07749 D60 3.09194 0.00000 0.00000 -0.00000 -0.00000 3.09194 D61 -1.09467 0.00000 0.00000 -0.00000 -0.00000 -1.09467 D62 0.99989 0.00000 0.00000 -0.00000 -0.00000 0.99989 D63 2.33856 0.00000 0.00000 0.00002 0.00002 2.33858 D64 -0.80478 0.00000 0.00000 0.00001 0.00001 -0.80477 D65 -1.80999 0.00000 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0.00737 D84 3.14020 0.00000 0.00000 -0.00000 -0.00000 3.14019 D85 0.00686 0.00000 0.00000 0.00000 0.00000 0.00686 D86 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D87 -3.11517 -0.00000 0.00000 -0.00000 -0.00000 -3.11517 D88 0.01639 -0.00000 0.00000 -0.00000 -0.00000 0.01639 D89 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D90 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D91 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D92 -3.13103 -0.00000 0.00000 -0.00000 -0.00000 -3.13103 D93 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D94 0.00359 -0.00000 0.00000 -0.00000 -0.00000 0.00359 D95 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D96 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13286 -0.00000 0.00000 0.00000 0.00000 -3.13286 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.10343 -0.00000 0.00000 -0.00000 -0.00000 -3.10343 D102 0.03222 0.00000 0.00000 -0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000026 0.000004 NO Predicted change in Energy=-1.276429D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995621 7.983386 6.705346 2 9 0 -2.015820 10.796394 2.824374 3 9 0 2.461903 9.478490 0.052736 4 8 0 1.049062 8.394236 4.505519 5 7 0 1.083588 11.158336 5.096602 6 7 0 2.107068 10.873407 5.928143 7 7 0 2.704447 12.485580 4.457014 8 7 0 -0.529292 7.361552 6.476196 9 7 0 3.815249 4.266441 11.913519 10 6 0 3.051371 11.696181 5.506346 11 6 0 1.457805 12.111876 4.225239 12 6 0 -0.144641 10.403716 5.144055 13 6 0 -0.084436 9.167520 4.203923 14 6 0 -1.387742 8.321470 4.371862 15 6 0 -1.376299 7.099208 3.446649 16 6 0 -1.519538 7.873713 5.799363 17 6 0 -2.201486 7.296347 8.061288 18 6 0 -0.888086 7.035864 7.764222 19 6 0 3.016504 4.738426 11.211704 20 6 0 0.111994 6.451377 8.664037 21 6 0 -0.089778 6.418173 10.052226 22 6 0 0.857426 5.854163 10.892027 23 6 0 2.034943 5.317660 10.349718 24 6 0 2.252419 5.352693 8.965000 25 6 0 1.295660 5.915999 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202549 9.324512 2.032176 28 6 0 1.349006 9.801973 0.737665 29 6 0 0.392143 10.601094 0.127930 30 6 0 -0.751300 10.927089 0.851522 31 6 0 -0.895476 10.448480 2.144773 32 1 0 4.023664 11.731592 5.978949 33 1 0 0.798773 12.498479 3.461007 34 1 0 0.851649 7.943414 5.351500 35 1 0 -2.242824 8.955949 4.124739 36 1 0 -2.739600 7.103857 8.978919 37 1 0 -0.985788 6.852590 10.484246 38 1 0 0.697613 5.833793 11.965112 39 1 0 3.164680 4.936675 8.549749 40 1 0 1.455254 5.938351 7.061681 41 1 0 1.971918 8.707466 2.479580 42 1 0 0.541089 10.957475 -0.885619 43 1 0 -1.532122 11.548540 0.425908 44 1 0 -0.974359 11.057415 4.872950 45 1 0 -0.277746 10.078347 6.176999 46 1 0 -0.497672 6.482885 3.650285 47 1 0 -2.273079 6.493711 3.600654 48 1 0 -1.346262 7.412248 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622499 4.241476 4.795728 0.000000 5 N 5.413715 3.860097 5.492015 2.826804 0.000000 6 N 5.915548 5.161155 6.049142 3.047873 1.349132 7 N 7.603652 5.272550 5.338453 4.413814 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349739 9 N 9.344982 12.619596 13.025943 8.920143 10.071273 10 C 7.196427 5.803362 5.916713 3.989202 2.080706 11 C 6.559602 3.969760 5.035149 3.750531 1.344824 12 C 4.052619 3.006065 5.794104 2.422946 1.442306 13 C 4.016751 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900281 2.441551 3.831517 15 C 3.744740 3.803340 5.649021 2.946299 5.024928 16 C 1.735412 4.199871 7.172929 2.922787 4.249574 17 C 1.715008 6.301592 9.520812 4.941144 5.873331 18 C 2.541795 6.309949 8.755334 4.027016 5.291357 19 C 8.184294 11.505240 12.136653 7.887248 9.074462 20 C 3.980050 7.583431 9.425497 4.684663 5.985487 21 C 4.700577 8.667197 10.764127 5.997311 6.957309 22 C 6.075184 9.887781 11.541245 6.875768 7.859539 23 C 6.759743 10.151651 11.114075 6.677720 7.912888 24 C 6.290351 9.249813 9.823163 5.530463 7.073624 25 C 4.973048 7.935986 8.908634 4.401227 6.062583 26 C 5.254620 2.376095 3.627787 2.357451 2.959187 27 C 6.423533 3.626557 2.351142 2.646961 3.573202 28 C 7.602385 4.082314 1.346221 4.033412 4.572800 29 C 7.848040 3.620392 2.355802 4.946215 5.047407 30 C 6.926010 2.346963 3.614025 4.796701 4.630442 31 C 5.593400 1.355755 4.073021 3.684327 3.624070 32 H 7.990436 6.877595 6.529592 4.707143 3.122692 33 H 6.731213 3.350273 4.847953 4.242459 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233340 35 H 2.858691 2.264888 6.244095 3.361105 4.106098 36 H 2.451174 7.213675 10.600532 6.002528 6.791756 37 H 4.426988 8.676877 11.295944 6.500959 7.200588 38 H 6.776863 10.749103 12.581783 7.894613 8.699205 39 H 7.115728 9.692977 9.660291 5.725937 7.413786 40 H 4.911154 7.321456 7.916518 3.567959 5.589983 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886860 4.508634 2.599507 5.991044 6.010127 43 H 7.367733 2.559751 4.514045 5.766747 5.367456 44 H 4.110089 2.312885 6.126611 3.364782 2.072522 45 H 3.472011 3.844033 6.735882 2.718547 2.046182 46 H 4.221925 4.646855 5.538510 2.603281 5.143156 47 H 3.518566 4.379711 6.626967 3.932861 5.938333 48 H 4.645932 3.475780 4.927473 3.337082 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425368 6.386692 0.000000 9 N 9.077148 11.152919 7.617035 0.000000 10 C 1.321581 1.358163 5.705328 9.840549 0.000000 11 C 2.203459 1.321926 5.619693 11.234680 2.086501 12 C 2.430143 3.594925 3.343250 9.958540 3.466440 13 C 3.268896 4.341826 2.936434 9.933075 4.233641 14 C 4.598705 5.838927 2.467103 10.019529 5.690470 15 C 5.704054 6.832740 3.156643 10.327856 6.706621 16 C 4.708186 6.396348 1.304223 8.880048 5.965762 17 C 5.992437 7.999194 2.304994 7.760226 7.312917 18 C 5.202775 7.317330 1.376160 6.856218 6.506602 19 C 8.147458 10.283074 6.471359 1.163318 8.997926 20 C 5.569541 7.799453 2.454855 5.389543 6.791091 21 C 6.456261 8.713641 3.724396 4.831521 7.641283 22 C 7.169000 9.423194 4.867728 3.508992 8.243065 23 C 7.100835 9.303295 5.075133 2.592301 8.073222 24 C 6.302532 8.450110 4.238818 3.509437 7.269143 25 C 5.486490 7.659425 2.858236 4.832347 6.587819 26 C 3.959618 4.231509 4.394710 11.254137 4.543517 27 C 4.289032 4.257685 5.157694 11.404001 4.594868 28 C 5.353848 4.782522 6.512634 12.713150 5.406143 29 C 6.054551 5.257281 7.186387 13.811067 6.099021 30 C 5.826253 5.231696 6.663280 13.696181 6.059636 31 C 4.848683 4.738743 5.331458 12.483466 5.332404 32 H 2.100572 2.150610 6.330396 9.538922 1.081648 33 H 3.230984 2.150300 6.102716 12.178281 3.146632 34 H 3.239360 4.986405 1.873635 8.084748 4.352701 35 H 5.084336 6.086394 3.317776 10.925054 6.119330 36 H 6.856160 8.890907 3.348953 7.721972 8.165999 37 H 6.818416 9.037475 4.065944 5.637458 8.033586 38 H 7.989322 10.229624 5.828168 3.489828 9.034568 39 H 6.575420 8.599318 4.881094 3.491046 7.413909 40 H 5.105345 7.156186 2.511318 5.648468 6.174080 41 H 4.074574 4.326776 4.903109 10.588663 4.388502 42 H 6.991904 5.963133 8.262730 14.809052 6.906839 43 H 6.631297 5.922531 7.425801 14.614669 6.844052 44 H 3.262282 3.968157 4.053132 10.891615 4.125010 45 H 2.526140 4.200785 2.744772 9.134469 3.761672 46 H 5.590169 6.851038 2.959532 9.580968 6.574125 47 H 6.616996 7.836556 3.473137 10.541925 7.684212 48 H 6.029480 6.810231 4.157808 11.271601 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323883 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162053 4.732505 4.781469 3.914705 4.691981 18 C 6.617666 4.331329 4.226764 3.662041 4.345549 19 C 10.276575 8.882832 8.851084 8.889264 9.228547 20 C 7.318155 5.298785 5.225766 4.916220 5.464049 21 C 8.292590 6.322793 6.462321 6.129746 6.764066 22 C 9.163269 7.398767 7.523043 7.323997 7.872313 23 C 9.165354 7.597202 7.555395 7.514812 7.903344 24 C 8.293570 6.771880 6.533119 6.569728 6.831552 25 C 7.327772 5.581744 5.284431 5.209910 5.523928 26 C 3.187207 2.502791 1.520213 2.534748 3.001527 27 C 3.555852 3.558566 2.529321 3.631781 3.688248 28 C 4.184574 4.691412 3.804238 4.784252 4.697960 29 C 4.495113 5.048623 4.346950 5.135721 5.138530 30 C 4.203074 4.366668 3.844396 4.425732 4.666688 31 C 3.554316 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551895 33 H 1.080665 2.847931 3.525234 4.801865 5.820934 34 H 4.360271 2.662464 1.921359 2.473356 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080591 5.685866 5.840307 4.953290 5.697773 37 H 8.532667 6.468050 6.753799 6.299239 7.052736 38 H 9.994892 8.253509 8.483006 8.258007 8.858137 39 H 8.549755 7.241470 6.880625 7.045290 7.165101 40 H 6.793955 5.116292 4.578751 4.582249 4.736427 41 H 3.860265 3.802172 2.722792 3.875182 3.838264 42 H 5.319200 6.093755 5.431267 6.189509 6.109923 43 H 4.867436 5.049419 4.694512 5.099547 5.380122 44 H 2.728890 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986652 4.210569 2.772100 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769028 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715873 10.202886 6.705507 27 C 4.868909 7.214644 6.516519 10.420477 7.309296 28 C 6.129235 8.515844 7.875813 11.752682 8.693910 29 C 6.577103 8.976994 8.524247 12.810471 9.495459 30 C 5.864676 8.201588 7.933836 12.642359 9.045035 31 C 4.513857 6.829842 6.574512 11.406907 7.713147 32 H 6.755928 7.922122 7.025834 8.792068 7.098699 33 H 5.677229 7.564807 7.155649 11.189729 8.006912 34 H 2.414119 4.133193 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611605 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110838 6.237091 9.648545 6.840816 42 H 7.644918 10.048518 9.604235 13.825682 10.568112 43 H 6.509879 8.765170 8.638858 13.542563 9.826035 44 H 3.360270 5.081040 4.953762 9.799816 6.063669 45 H 2.558333 3.871801 3.485469 8.044569 4.414994 46 H 2.756293 4.798088 4.169255 8.518663 5.050782 47 H 2.703063 4.532836 4.421248 9.433387 5.597161 48 H 3.435157 5.726934 5.397136 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968317 9.000098 8.949855 7.850088 6.650119 27 C 8.627753 9.521523 9.269804 8.058637 6.990209 28 C 10.014053 10.905866 10.628788 9.396876 8.355502 29 C 10.780571 11.773513 11.623184 10.445101 9.320355 30 C 10.267467 11.363728 11.377371 10.291974 9.074165 31 C 8.911809 10.034683 10.111073 9.076992 7.824280 32 H 7.857761 8.289003 8.012313 7.262517 6.775605 33 H 9.011316 9.968472 10.027294 9.136152 8.088013 34 H 5.030852 5.921355 5.768618 4.661692 3.471563 35 H 6.797869 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290414 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175354 8.952804 8.569354 7.307110 6.342389 42 H 11.859162 12.839658 12.659855 11.461978 10.360767 43 H 11.003046 12.152181 12.248666 11.208361 9.956996 44 H 7.009276 8.164469 8.485026 7.726630 6.497984 45 H 5.333816 6.431472 6.739752 6.042060 4.861268 46 H 6.415249 7.394215 7.256328 6.089871 4.862524 47 H 6.811409 7.960728 8.092714 7.110433 5.798616 48 H 7.818391 8.910810 8.889418 7.764966 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510034 5.415694 6.192599 6.978567 7.052518 33 H 3.027599 3.504091 3.871755 3.856788 3.417807 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271859 8.290301 9.587221 10.018906 9.199186 37 H 8.272505 9.073958 10.447295 11.099696 10.461639 38 H 9.975713 10.540555 11.925868 12.764769 12.310682 39 H 8.076078 8.098261 9.380642 10.521389 10.511073 40 H 5.840835 6.068433 7.411616 8.423080 8.265740 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976415 4.906601 4.958908 4.029717 45 H 3.453155 4.465322 5.684106 6.108457 5.413439 46 H 3.330104 3.685631 4.786431 5.491666 5.258169 47 H 4.009353 4.749058 5.679860 6.002817 5.434002 48 H 2.665142 3.207539 3.967090 4.283921 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367513 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428419 4.980528 4.932076 0.000000 35 H 2.821925 7.100081 4.716076 3.479358 0.000000 36 H 7.828975 8.726826 8.489369 5.173017 5.219205 37 H 9.082147 8.318471 9.186218 5.559781 6.815247 38 H 10.966874 9.037743 10.805003 6.943637 8.936749 39 H 9.374891 7.315583 9.416670 4.961793 8.060792 40 H 7.074121 6.428894 7.512064 2.703579 5.604222 41 H 3.371227 5.059702 4.087939 3.175956 4.531262 42 H 3.392060 7.736271 4.618902 6.934167 6.071241 43 H 2.137743 7.857260 3.943004 6.552919 4.572524 44 H 2.796422 5.163137 2.685935 3.641471 2.566122 45 H 4.096027 4.612436 3.793750 2.552434 3.055009 46 H 4.260370 7.308493 6.156619 2.616858 3.063773 47 H 4.433686 8.528813 6.746333 3.864069 2.517577 48 H 3.080085 7.765530 5.621136 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304077 4.963808 4.307661 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732884 9.992856 7.244894 5.378717 42 H 11.087038 12.184223 13.835387 11.496062 9.443882 43 H 9.714279 11.113982 13.068408 11.479263 9.188695 44 H 5.967049 7.011942 8.965516 8.253117 6.074403 45 H 4.770647 5.427634 7.243605 6.626992 4.574442 46 H 5.814309 6.861339 8.425341 6.309385 3.968383 47 H 5.432831 7.012115 8.900823 7.515792 5.117382 48 H 6.732153 8.111852 9.907824 8.018695 5.635105 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955476 4.508712 0.000000 45 H 4.539957 7.164073 6.067122 1.773242 0.000000 46 H 3.523944 6.455649 6.093238 4.759040 4.400000 47 H 4.917064 6.926138 6.014925 4.912515 4.844432 48 H 3.562903 5.188875 4.586886 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970642506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426608127 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000015 -0.000008 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 4.00D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2392 71. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000177 -0.000003046 -0.000001909 2 9 -0.000000481 -0.000001545 -0.000000980 3 9 0.000002188 0.000002697 0.000001272 4 8 0.000000606 0.000000835 0.000000136 5 7 -0.000001996 0.000000915 0.000000631 6 7 -0.000002068 0.000001396 0.000001445 7 7 -0.000002974 0.000002181 0.000001753 8 7 0.000000290 -0.000000879 -0.000000634 9 7 0.000000051 0.000001906 0.000001144 10 6 -0.000002729 0.000002134 0.000002180 11 6 -0.000002438 0.000001202 0.000001328 12 6 -0.000001481 -0.000000546 0.000000010 13 6 0.000000244 -0.000000053 -0.000000152 14 6 0.000000734 -0.000001363 -0.000000903 15 6 0.000002334 -0.000001027 -0.000001066 16 6 0.000000363 -0.000001678 -0.000001200 17 6 -0.000000414 -0.000002530 -0.000001625 18 6 0.000000064 -0.000001462 -0.000000868 19 6 0.000000179 0.000001268 0.000000901 20 6 0.000000022 -0.000000716 -0.000000389 21 6 -0.000000718 -0.000001097 -0.000000697 22 6 -0.000000557 -0.000000502 -0.000000192 23 6 -0.000000096 0.000000701 0.000000428 24 6 0.000000750 0.000001046 0.000000489 25 6 0.000000747 0.000000357 0.000000123 26 6 0.000000538 0.000000200 0.000000112 27 6 0.000001255 0.000001300 0.000000560 28 6 0.000001343 0.000001637 0.000000909 29 6 0.000001186 0.000000942 0.000000327 30 6 0.000000530 -0.000000168 -0.000000229 31 6 0.000000069 -0.000000473 -0.000000297 32 1 -0.000002963 0.000003070 0.000002526 33 1 -0.000002233 0.000000710 0.000000974 34 1 0.000000560 0.000000376 0.000000306 35 1 0.000000343 -0.000001964 -0.000001327 36 1 -0.000000663 -0.000003199 -0.000001881 37 1 -0.000001322 -0.000001930 -0.000000989 38 1 -0.000001248 -0.000000764 -0.000000254 39 1 0.000001355 0.000001872 0.000000961 40 1 0.000001308 0.000000681 0.000000165 41 1 0.000001461 0.000001876 0.000000928 42 1 0.000001373 0.000001222 0.000000541 43 1 0.000000160 -0.000000749 -0.000000517 44 1 -0.000001811 -0.000000996 -0.000000341 45 1 -0.000001703 -0.000000569 -0.000000020 46 1 0.000002700 -0.000000408 -0.000000802 47 1 0.000002713 -0.000001939 -0.000001771 48 1 0.000002606 -0.000000920 -0.000001108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003199 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000048 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 17 57 DE= -4.96D-11 DEPred=-1.28D-11 R= 3.88D+00 Trust test= 3.88D+00 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00250 0.00294 0.00348 0.00479 0.00665 Eigenvalues --- 0.00875 0.00961 0.01498 0.01576 0.01655 Eigenvalues --- 0.01811 0.01898 0.02043 0.02064 0.02124 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02233 Eigenvalues --- 0.02237 0.02241 0.02264 0.02289 0.02443 Eigenvalues --- 0.02488 0.02544 0.03187 0.03573 0.04700 Eigenvalues --- 0.04802 0.04898 0.05218 0.05510 0.05553 Eigenvalues --- 0.05638 0.06027 0.06433 0.06710 0.07228 Eigenvalues --- 0.07317 0.08452 0.08488 0.09384 0.12610 Eigenvalues --- 0.15071 0.15667 0.15728 0.15896 0.15985 Eigenvalues --- 0.15998 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16022 0.16092 0.16143 0.16905 0.18374 Eigenvalues --- 0.19261 0.20573 0.21135 0.22009 0.22118 Eigenvalues --- 0.22657 0.22955 0.23409 0.23677 0.23948 Eigenvalues --- 0.24329 0.24743 0.24917 0.24968 0.25034 Eigenvalues --- 0.25199 0.25585 0.25791 0.25979 0.27106 Eigenvalues --- 0.27875 0.29028 0.29746 0.30184 0.30528 Eigenvalues --- 0.31874 0.33470 0.34388 0.34467 0.34548 Eigenvalues --- 0.34618 0.34751 0.34896 0.34970 0.35300 Eigenvalues --- 0.35362 0.35387 0.35409 0.35431 0.35448 Eigenvalues --- 0.35677 0.35921 0.35959 0.36536 0.37057 Eigenvalues --- 0.41038 0.41439 0.41919 0.42232 0.42318 Eigenvalues --- 0.42877 0.43706 0.45379 0.46205 0.46477 Eigenvalues --- 0.46787 0.46935 0.47116 0.47292 0.47752 Eigenvalues --- 0.47895 0.48363 0.49584 0.50132 0.52244 Eigenvalues --- 0.52706 0.54150 0.54609 0.56010 0.59424 Eigenvalues --- 0.63905 0.67591 1.25835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.94138698D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49945363D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 -0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 -0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000020 0.000004 NO Predicted change in Energy=-8.571605D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995617 7.983397 6.705351 2 9 0 -2.015821 10.796384 2.824369 3 9 0 2.461921 9.478502 0.052749 4 8 0 1.049064 8.394234 4.505522 5 7 0 1.083579 11.158343 5.096597 6 7 0 2.107073 10.873414 5.928121 7 7 0 2.704418 12.485610 4.457002 8 7 0 -0.529293 7.361545 6.476196 9 7 0 3.815241 4.266418 11.913515 10 6 0 3.051363 11.696201 5.506321 11 6 0 1.457776 12.111898 4.225241 12 6 0 -0.144642 10.403713 5.144057 13 6 0 -0.084434 9.167517 4.203925 14 6 0 -1.387739 8.321465 4.371863 15 6 0 -1.376292 7.099203 3.446651 16 6 0 -1.519537 7.873710 5.799364 17 6 0 -2.201482 7.296359 8.061293 18 6 0 -0.888085 7.035865 7.764224 19 6 0 3.016497 4.738408 11.211701 20 6 0 0.111994 6.451373 8.664038 21 6 0 -0.089766 6.418192 10.052229 22 6 0 0.857436 5.854178 10.892029 23 6 0 2.034938 5.317647 10.349717 24 6 0 2.252402 5.352657 8.964996 25 6 0 1.295646 5.915969 8.134336 26 6 0 0.061840 9.644872 2.768034 27 6 0 1.202558 9.324517 2.032184 28 6 0 1.349019 9.801979 0.737674 29 6 0 0.392155 10.601096 0.127936 30 6 0 -0.751292 10.927085 0.851523 31 6 0 -0.895473 10.448475 2.144773 32 1 0 4.023663 11.731616 5.978911 33 1 0 0.798730 12.498503 3.461022 34 1 0 0.851651 7.943410 5.351502 35 1 0 -2.242822 8.955942 4.124737 36 1 0 -2.739594 7.103874 8.978927 37 1 0 -0.985764 6.852632 10.484252 38 1 0 0.697633 5.833825 11.965116 39 1 0 3.164652 4.936618 8.549743 40 1 0 1.455230 5.938304 7.061677 41 1 0 1.971927 8.707473 2.479591 42 1 0 0.541104 10.957479 -0.885613 43 1 0 -1.532115 11.548533 0.425906 44 1 0 -0.974366 11.057406 4.872954 45 1 0 -0.277741 10.078345 6.177002 46 1 0 -0.497665 6.482881 3.650290 47 1 0 -2.273072 6.493704 3.600654 48 1 0 -1.346253 7.412242 2.399758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892333 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622497 4.241476 4.795726 0.000000 5 N 5.413706 3.860093 5.492003 2.826811 0.000000 6 N 5.915550 5.161150 6.049107 3.047870 1.349132 7 N 7.603643 5.272535 5.338440 4.413831 2.190396 8 N 2.553814 5.229123 7.395237 2.727859 4.349750 9 N 9.344982 12.619600 13.025938 8.920143 10.071294 10 C 7.196426 5.803351 5.916678 3.989209 2.080706 11 C 6.559587 3.969748 5.035153 3.750551 1.344824 12 C 4.052607 3.006069 5.794100 2.422946 1.442306 13 C 4.016747 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744747 3.803339 5.649028 2.946297 5.024929 16 C 1.735412 4.199871 7.172932 2.922787 4.249577 17 C 1.715008 6.301589 9.520811 4.941142 5.873327 18 C 2.541795 6.309950 8.755333 4.027015 5.291362 19 C 8.184294 11.505244 12.136649 7.887248 9.074482 20 C 3.980050 7.583433 9.425495 4.684663 5.985497 21 C 4.700578 8.667192 10.764117 5.997302 6.957303 22 C 6.075184 9.887778 11.541235 6.875760 7.859539 23 C 6.759742 10.151654 11.114071 6.677720 7.912906 24 C 6.290349 9.249822 9.823168 5.530472 7.073659 25 C 4.973046 7.935995 8.908641 4.401237 6.062616 26 C 5.254617 2.376096 3.627787 2.357450 2.959181 27 C 6.423532 3.626557 2.351142 2.646959 3.573193 28 C 7.602385 4.082313 1.346221 4.033410 4.572788 29 C 7.848040 3.620391 2.355802 4.946214 5.047394 30 C 6.926009 2.346963 3.614024 4.796700 4.630431 31 C 5.593397 1.355755 4.073021 3.684327 3.624063 32 H 7.990441 6.877583 6.529544 4.707147 3.122692 33 H 6.731190 3.350259 4.847983 4.242485 2.133606 34 H 4.078722 4.769513 5.746847 0.978721 3.233352 35 H 2.858690 2.264888 6.244098 3.361105 4.106097 36 H 2.451175 7.213672 10.600531 6.002525 6.791749 37 H 4.426989 8.676866 11.295927 6.500944 7.200566 38 H 6.776864 10.749097 12.581767 7.894602 8.699195 39 H 7.115726 9.692991 9.660302 5.725953 7.413835 40 H 4.911151 7.321470 7.916533 3.567981 5.590034 41 H 6.561847 4.514926 2.593094 2.248154 3.693867 42 H 8.886861 4.508634 2.599507 5.991043 6.010114 43 H 7.367731 2.559751 4.514045 5.766746 5.367445 44 H 4.110069 2.312890 6.126612 3.364782 2.072521 45 H 3.472004 3.844041 6.735877 2.718546 2.046183 46 H 4.221932 4.646854 5.538519 2.603279 5.143160 47 H 3.518579 4.379709 6.626976 3.932860 5.938334 48 H 4.645939 3.475779 4.927481 3.337078 5.216350 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425386 6.386710 0.000000 9 N 9.077178 11.152965 7.617035 0.000000 10 C 1.321581 1.358163 5.705348 9.840595 0.000000 11 C 2.203459 1.321926 5.619706 11.234712 2.086501 12 C 2.430144 3.594924 3.343253 9.958545 3.466440 13 C 3.268890 4.341829 2.936435 9.933076 4.233639 14 C 4.598707 5.838930 2.467103 10.019527 5.690472 15 C 5.704052 6.832744 3.156640 10.327849 6.706621 16 C 4.708195 6.396354 1.304223 8.880048 5.965772 17 C 5.992445 7.999193 2.304994 7.760226 7.312925 18 C 5.202790 7.317343 1.376159 6.856218 6.506620 19 C 8.147488 10.283116 6.471359 1.163318 8.997970 20 C 5.569563 7.799476 2.454855 5.389542 6.791118 21 C 6.456266 8.713644 3.724394 4.831521 7.641292 22 C 7.169011 9.423206 4.867726 3.508992 8.243083 23 C 7.100864 9.303332 5.075132 2.592301 8.073262 24 C 6.302578 8.450168 4.238819 3.509436 7.269204 25 C 5.486534 7.659478 2.858237 4.832346 6.587874 26 C 3.959602 4.231503 4.394711 11.254137 4.543502 27 C 4.289005 4.257680 5.157695 11.403998 4.594845 28 C 5.353817 4.782507 6.512634 12.713147 5.406111 29 C 6.054524 5.257258 7.186388 13.811066 6.098989 30 C 5.826233 5.231674 6.663281 13.696181 6.059610 31 C 4.848668 4.738727 5.331459 12.483468 5.332386 32 H 2.100572 2.150610 6.330420 9.538980 1.081648 33 H 3.230984 2.150299 6.102725 12.178308 3.146632 34 H 3.239368 4.986427 1.873636 8.084748 4.352717 35 H 5.084337 6.086389 3.317777 10.925054 6.119329 36 H 6.856167 8.890902 3.348953 7.721970 8.166005 37 H 6.818406 9.037457 4.065940 5.637459 8.033576 38 H 7.989323 10.229623 5.828166 3.489829 9.034574 39 H 6.575479 8.599397 4.881096 3.491045 7.413988 40 H 5.105406 7.156257 2.511321 5.648468 6.174152 41 H 4.074547 4.326779 4.903109 10.588659 4.388482 42 H 6.991874 5.963107 8.262731 14.809050 6.906803 43 H 6.631279 5.922505 7.425802 14.614670 6.844026 44 H 3.262284 3.968152 4.053130 10.891618 4.125010 45 H 2.526147 4.200785 2.744777 9.134472 3.761676 46 H 5.590167 6.851049 2.959527 9.580958 6.574128 47 H 6.616996 7.836560 3.473133 10.541917 7.684214 48 H 6.029471 6.810231 4.157805 11.271592 6.880557 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741924 2.545060 1.562885 0.000000 15 C 5.810789 3.913814 2.553485 1.532995 0.000000 16 C 5.413362 2.953079 2.505769 1.501871 2.481056 17 C 7.162045 4.732495 4.781465 3.914705 4.691985 18 C 6.617671 4.331326 4.226762 3.662040 4.345549 19 C 10.276604 8.882837 8.851085 8.889262 9.228540 20 C 7.318169 5.298785 5.225766 4.916219 5.464047 21 C 8.292585 6.322780 6.462312 6.129743 6.764066 22 C 9.163271 7.398758 7.523036 7.323994 7.872311 23 C 9.165379 7.597206 7.555395 7.514811 7.903338 24 C 8.293615 6.771895 6.533127 6.569728 6.831543 25 C 7.327813 5.581760 5.284440 5.209911 5.523919 26 C 3.187210 2.502790 1.520213 2.534749 3.001529 27 C 3.555859 3.558563 2.529320 3.631784 3.688253 28 C 4.184576 4.691409 3.804238 4.784255 4.697966 29 C 4.495106 5.048622 4.346950 5.135724 5.138535 30 C 4.203063 4.366668 3.844396 4.425733 4.666691 31 C 3.554308 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157677 6.595074 7.551894 33 H 1.080665 2.847929 3.525245 4.801867 5.820943 34 H 4.360292 2.662466 1.921360 2.473355 3.050389 35 H 4.864626 2.745435 2.170178 1.093068 2.158276 36 H 8.080579 5.685854 5.840303 4.953290 5.697779 37 H 8.532642 6.468025 6.753783 6.299234 7.052739 38 H 9.994883 8.253493 8.482996 8.258004 8.858137 39 H 8.549818 7.241496 6.880639 7.045292 7.165088 40 H 6.794015 5.116321 4.578769 4.582251 4.736413 41 H 3.860279 3.802168 2.722791 3.875185 3.838270 42 H 5.319192 6.093753 5.431267 6.189512 6.109928 43 H 4.867420 5.049420 4.694513 5.099548 5.380123 44 H 2.728883 1.090528 2.193458 2.812000 4.226494 45 H 3.310095 1.091126 2.181745 2.752681 4.187711 46 H 5.986665 4.210569 2.772101 2.166400 1.092386 47 H 6.772993 4.711738 3.507613 2.172392 1.092959 48 H 5.769032 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032218 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217454 5.715871 10.202886 6.705506 27 C 4.868911 7.214643 6.516517 10.420475 7.309294 28 C 6.129236 8.515843 7.875812 11.752679 8.693908 29 C 6.577104 8.976993 8.524247 12.810470 9.495459 30 C 5.864677 8.201586 7.933836 12.642360 9.045035 31 C 4.513857 6.829840 6.574511 11.406908 7.713147 32 H 6.755940 7.922136 7.025857 8.792123 7.098734 33 H 5.677228 7.564791 7.155648 11.189754 8.006920 34 H 2.414119 4.133191 3.109911 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824488 2.746924 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409026 39 H 6.175170 5.882376 4.631258 2.673436 3.409732 40 H 3.766758 4.026796 2.681293 4.593474 2.152925 41 H 4.889415 7.110836 6.237090 9.648541 6.840814 42 H 7.644919 10.048518 9.604234 13.825680 10.568111 43 H 6.509880 8.765169 8.638858 13.542565 9.826035 44 H 3.360262 5.081023 4.953753 9.799818 6.063665 45 H 2.558336 3.871793 3.485466 8.044571 4.414993 46 H 2.756293 4.798092 4.169254 8.518654 5.050777 47 H 2.703065 4.532845 4.421249 9.433379 5.597159 48 H 3.435157 5.726939 5.397136 10.189863 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968309 9.000091 8.949855 7.850096 6.650127 27 C 8.627744 9.521514 9.269802 8.058643 6.990216 28 C 10.014043 10.905857 10.628786 9.396882 8.355509 29 C 10.780563 11.773506 11.623183 10.445107 9.320362 30 C 10.267460 11.363722 11.377371 10.291981 9.074173 31 C 8.911802 10.034678 10.111074 9.076999 7.824287 32 H 7.857779 8.289029 8.012363 7.262587 6.775668 33 H 9.011305 9.968469 10.027314 9.136192 8.088049 34 H 5.030845 5.921349 5.768618 4.661700 3.471572 35 H 6.797866 8.064043 8.383722 7.524547 6.151347 36 H 2.940021 4.261493 5.278809 5.290272 4.290409 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175344 8.952794 8.569351 7.307116 6.342397 42 H 11.859154 12.839650 12.659854 11.461984 10.360774 43 H 11.003039 12.152176 12.248667 11.208368 9.957003 44 H 7.009259 8.164456 8.485026 7.726642 6.497995 45 H 5.333802 6.431462 6.739754 6.042074 4.861283 46 H 6.415247 7.394211 7.256320 6.089859 4.862512 47 H 6.811414 7.960730 8.092708 7.110420 5.798603 48 H 7.818389 8.910807 8.889411 7.764957 6.488747 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510015 5.415664 6.192558 6.978527 7.052487 33 H 3.027615 3.504119 3.871780 3.856802 3.417808 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761654 4.047872 5.008921 5.062021 4.101707 36 H 7.271856 8.290299 9.587219 10.018905 9.199184 37 H 8.272490 9.073942 10.447279 11.099681 10.461626 38 H 9.975702 10.540542 11.925854 12.764757 12.310672 39 H 8.076091 8.098274 9.380654 10.521401 10.511085 40 H 5.840852 6.068450 7.411631 8.423095 8.265754 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906603 4.958911 4.029721 45 H 3.453155 4.465318 5.684102 6.108456 5.413441 46 H 3.330106 3.685637 4.786438 5.491672 5.258172 47 H 4.009355 4.749063 5.679866 6.002822 5.434004 48 H 2.665143 3.207545 3.967097 4.283927 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367492 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980542 4.932098 0.000000 35 H 2.821926 7.100081 4.716068 3.479358 0.000000 36 H 7.828972 8.726839 8.489348 5.173014 5.219205 37 H 9.082134 8.318469 9.186187 5.559768 6.815243 38 H 10.966865 9.037757 10.804988 6.943628 8.936746 39 H 9.374904 7.315673 9.416728 4.961806 8.060795 40 H 7.074135 6.428973 7.512118 2.703601 5.604225 41 H 3.371227 5.059674 4.087971 3.175954 4.531264 42 H 3.392060 7.736226 4.618914 6.934166 6.071244 43 H 2.137743 7.857229 3.942996 6.552919 4.572525 44 H 2.796425 5.163137 2.685923 3.641471 2.566117 45 H 4.096030 4.612442 3.793745 2.552436 3.055016 46 H 4.260372 7.308495 6.156637 2.616853 3.063773 47 H 4.433687 8.528815 6.746338 3.864066 2.517577 48 H 3.080086 7.765521 5.621146 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324875 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757199 4.302147 4.962719 2.477870 0.000000 41 H 8.186045 8.732868 9.992841 7.244908 5.378735 42 H 11.087038 12.184208 13.835374 11.496074 9.443896 43 H 9.714277 11.113969 13.068399 11.479276 9.188708 44 H 5.967031 7.011912 8.965497 8.253138 6.074425 45 H 4.770637 5.427607 7.243588 6.627015 4.574471 46 H 5.814315 6.861341 8.425340 6.309369 3.968366 47 H 5.432842 7.012126 8.900829 7.515773 5.117361 48 H 6.732159 8.111853 9.907822 8.018684 5.635094 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955479 4.508717 0.000000 45 H 4.539951 7.164072 6.067126 1.773242 0.000000 46 H 3.523952 6.455655 6.093240 4.759036 4.400001 47 H 4.917070 6.926144 6.014926 4.912510 4.844437 48 H 3.562908 5.188881 4.586888 4.420658 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969819415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425784912 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000011 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 2558. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1277 220. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000262 -0.000003025 -0.000001876 2 9 -0.000000447 -0.000001577 -0.000000871 3 9 0.000002150 0.000002683 0.000001302 4 8 0.000000663 0.000000703 0.000000470 5 7 -0.000002148 0.000000610 0.000000995 6 7 -0.000002287 0.000001482 0.000001259 7 7 -0.000002646 0.000002211 0.000002065 8 7 0.000000443 -0.000000879 -0.000000715 9 7 0.000000093 0.000001889 0.000001178 10 6 -0.000002710 0.000002340 0.000001928 11 6 -0.000002342 0.000001031 0.000001171 12 6 -0.000001388 -0.000000304 0.000000035 13 6 0.000000076 -0.000000139 -0.000000131 14 6 0.000000773 -0.000001238 -0.000000997 15 6 0.000002288 -0.000001121 -0.000001183 16 6 0.000000445 -0.000001642 -0.000001064 17 6 -0.000000398 -0.000002584 -0.000001580 18 6 0.000000014 -0.000001403 -0.000000926 19 6 0.000000080 0.000001317 0.000000846 20 6 0.000000011 -0.000000725 -0.000000483 21 6 -0.000000729 -0.000001123 -0.000000551 22 6 -0.000000735 -0.000000452 -0.000000149 23 6 0.000000112 0.000000608 0.000000379 24 6 0.000000795 0.000001054 0.000000528 25 6 0.000000759 0.000000383 0.000000074 26 6 0.000000470 0.000000224 0.000000002 27 6 0.000001180 0.000001296 0.000000617 28 6 0.000001487 0.000001650 0.000000760 29 6 0.000001132 0.000000934 0.000000362 30 6 0.000000453 -0.000000162 -0.000000160 31 6 0.000000165 -0.000000492 -0.000000338 32 1 -0.000003024 0.000003039 0.000002527 33 1 -0.000002320 0.000000755 0.000000848 34 1 0.000000569 0.000000466 0.000000164 35 1 0.000000357 -0.000001950 -0.000001337 36 1 -0.000000724 -0.000003184 -0.000001915 37 1 -0.000001313 -0.000001967 -0.000000992 38 1 -0.000001265 -0.000000777 -0.000000239 39 1 0.000001365 0.000001899 0.000000941 40 1 0.000001329 0.000000695 0.000000186 41 1 0.000001463 0.000001884 0.000000910 42 1 0.000001390 0.000001226 0.000000504 43 1 0.000000177 -0.000000748 -0.000000513 44 1 -0.000001857 -0.000001007 -0.000000296 45 1 -0.000001708 -0.000000662 -0.000000103 46 1 0.000002720 -0.000000407 -0.000000786 47 1 0.000002736 -0.000001893 -0.000001748 48 1 0.000002606 -0.000000920 -0.000001099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003184 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000034 Search for a local minimum. Step number 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 17 58 DE= 4.87D-11 DEPred=-8.57D-12 R=-5.68D+00 Trust test=-5.68D+00 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00234 0.00288 0.00342 0.00459 0.00724 Eigenvalues --- 0.00870 0.00956 0.01483 0.01578 0.01656 Eigenvalues --- 0.01811 0.01898 0.02044 0.02065 0.02124 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02233 Eigenvalues --- 0.02236 0.02242 0.02262 0.02289 0.02444 Eigenvalues --- 0.02486 0.02534 0.03188 0.03577 0.04699 Eigenvalues --- 0.04797 0.04891 0.05222 0.05515 0.05559 Eigenvalues --- 0.05638 0.06032 0.06430 0.06727 0.07281 Eigenvalues --- 0.07334 0.08457 0.08481 0.09373 0.12641 Eigenvalues --- 0.15215 0.15668 0.15726 0.15898 0.15985 Eigenvalues --- 0.15998 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16023 0.16089 0.16148 0.16970 0.18392 Eigenvalues --- 0.19306 0.20545 0.21159 0.22009 0.22088 Eigenvalues --- 0.22632 0.22954 0.23427 0.23674 0.23955 Eigenvalues --- 0.24321 0.24745 0.24919 0.24969 0.25034 Eigenvalues --- 0.25211 0.25594 0.25786 0.25986 0.27081 Eigenvalues --- 0.27836 0.29068 0.29733 0.30177 0.30543 Eigenvalues --- 0.31861 0.33465 0.34389 0.34467 0.34560 Eigenvalues --- 0.34617 0.34748 0.34912 0.34966 0.35299 Eigenvalues --- 0.35362 0.35387 0.35411 0.35430 0.35448 Eigenvalues --- 0.35677 0.35924 0.35970 0.36532 0.37063 Eigenvalues --- 0.41033 0.41392 0.41942 0.42234 0.42337 Eigenvalues --- 0.42854 0.43739 0.45378 0.46216 0.46494 Eigenvalues --- 0.46821 0.46935 0.47118 0.47310 0.47756 Eigenvalues --- 0.47880 0.48395 0.49577 0.50259 0.52262 Eigenvalues --- 0.52675 0.54141 0.54539 0.56024 0.59384 Eigenvalues --- 0.63999 0.67668 1.25844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.88421473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34208573D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 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 0.000111 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.021368D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983386 6.705346 2 9 0 -2.015820 10.796394 2.824374 3 9 0 2.461904 9.478490 0.052736 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083588 11.158336 5.096602 6 7 0 2.107068 10.873407 5.928142 7 7 0 2.704447 12.485581 4.457013 8 7 0 -0.529293 7.361552 6.476196 9 7 0 3.815249 4.266441 11.913519 10 6 0 3.051371 11.696180 5.506345 11 6 0 1.457805 12.111877 4.225239 12 6 0 -0.144641 10.403716 5.144055 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387742 8.321470 4.371862 15 6 0 -1.376300 7.099208 3.446649 16 6 0 -1.519538 7.873713 5.799363 17 6 0 -2.201486 7.296347 8.061288 18 6 0 -0.888086 7.035864 7.764222 19 6 0 3.016504 4.738426 11.211703 20 6 0 0.111994 6.451377 8.664037 21 6 0 -0.089778 6.418172 10.052226 22 6 0 0.857425 5.854162 10.892027 23 6 0 2.034943 5.317660 10.349718 24 6 0 2.252419 5.352694 8.965000 25 6 0 1.295661 5.916000 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202549 9.324512 2.032176 28 6 0 1.349007 9.801973 0.737666 29 6 0 0.392143 10.601094 0.127931 30 6 0 -0.751300 10.927089 0.851522 31 6 0 -0.895476 10.448479 2.144773 32 1 0 4.023665 11.731591 5.978948 33 1 0 0.798772 12.498480 3.461008 34 1 0 0.851649 7.943414 5.351500 35 1 0 -2.242824 8.955949 4.124739 36 1 0 -2.739600 7.103856 8.978919 37 1 0 -0.985788 6.852589 10.484246 38 1 0 0.697613 5.833791 11.965112 39 1 0 3.164681 4.936677 8.549749 40 1 0 1.455254 5.938352 7.061681 41 1 0 1.971918 8.707466 2.479580 42 1 0 0.541089 10.957475 -0.885619 43 1 0 -1.532122 11.548539 0.425908 44 1 0 -0.974359 11.057415 4.872949 45 1 0 -0.277746 10.078348 6.176999 46 1 0 -0.497673 6.482885 3.650285 47 1 0 -2.273080 6.493711 3.600654 48 1 0 -1.346263 7.412249 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892338 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622499 4.241476 4.795728 0.000000 5 N 5.413716 3.860098 5.492014 2.826804 0.000000 6 N 5.915549 5.161155 6.049140 3.047872 1.349132 7 N 7.603653 5.272550 5.338453 4.413814 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349739 9 N 9.344983 12.619596 13.025942 8.920142 10.071273 10 C 7.196427 5.803362 5.916711 3.989202 2.080706 11 C 6.559602 3.969760 5.035149 3.750532 1.344824 12 C 4.052619 3.006065 5.794104 2.422946 1.442306 13 C 4.016751 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900281 2.441551 3.831518 15 C 3.744740 3.803340 5.649021 2.946299 5.024929 16 C 1.735412 4.199872 7.172929 2.922787 4.249575 17 C 1.715008 6.301592 9.520812 4.941145 5.873332 18 C 2.541795 6.309950 8.755334 4.027016 5.291357 19 C 8.184294 11.505240 12.136652 7.887248 9.074462 20 C 3.980050 7.583432 9.425497 4.684663 5.985487 21 C 4.700577 8.667198 10.764127 5.997311 6.957309 22 C 6.075184 9.887782 11.541245 6.875768 7.859539 23 C 6.759743 10.151651 11.114074 6.677720 7.912888 24 C 6.290351 9.249812 9.823163 5.530462 7.073624 25 C 4.973048 7.935986 8.908634 4.401226 6.062582 26 C 5.254621 2.376095 3.627787 2.357451 2.959187 27 C 6.423533 3.626557 2.351142 2.646960 3.573201 28 C 7.602386 4.082314 1.346221 4.033412 4.572799 29 C 7.848041 3.620392 2.355802 4.946215 5.047406 30 C 6.926011 2.346963 3.614025 4.796701 4.630442 31 C 5.593400 1.355755 4.073021 3.684327 3.624070 32 H 7.990437 6.877595 6.529590 4.707143 3.122692 33 H 6.731213 3.350273 4.847954 4.242461 2.133606 34 H 4.078724 4.769512 5.746849 0.978721 3.233340 35 H 2.858691 2.264888 6.244095 3.361105 4.106098 36 H 2.451174 7.213676 10.600532 6.002528 6.791757 37 H 4.426988 8.676878 11.295944 6.500959 7.200589 38 H 6.776863 10.749104 12.581782 7.894613 8.699206 39 H 7.115728 9.692977 9.660289 5.725937 7.413785 40 H 4.911154 7.321455 7.916517 3.567958 5.589982 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886860 4.508634 2.599507 5.991044 6.010127 43 H 7.367734 2.559751 4.514045 5.766747 5.367456 44 H 4.110090 2.312885 6.126611 3.364782 2.072522 45 H 3.472012 3.844033 6.735882 2.718547 2.046182 46 H 4.221925 4.646854 5.538511 2.603281 5.143156 47 H 3.518566 4.379711 6.626968 3.932861 5.938333 48 H 4.645932 3.475780 4.927473 3.337082 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425368 6.386692 0.000000 9 N 9.077147 11.152919 7.617035 0.000000 10 C 1.321581 1.358163 5.705328 9.840549 0.000000 11 C 2.203458 1.321926 5.619693 11.234680 2.086501 12 C 2.430143 3.594925 3.343250 9.958540 3.466440 13 C 3.268895 4.341826 2.936433 9.933075 4.233641 14 C 4.598705 5.838928 2.467103 10.019529 5.690469 15 C 5.704054 6.832740 3.156644 10.327857 6.706621 16 C 4.708187 6.396348 1.304223 8.880048 5.965763 17 C 5.992437 7.999195 2.304994 7.760226 7.312918 18 C 5.202775 7.317331 1.376160 6.856218 6.506602 19 C 8.147458 10.283074 6.471359 1.163318 8.997926 20 C 5.569541 7.799454 2.454855 5.389543 6.791091 21 C 6.456262 8.713641 3.724396 4.831521 7.641284 22 C 7.169001 9.423195 4.867728 3.508992 8.243066 23 C 7.100835 9.303295 5.075133 2.592301 8.073222 24 C 6.302531 8.450109 4.238818 3.509436 7.269143 25 C 5.486489 7.659425 2.858236 4.832347 6.587818 26 C 3.959618 4.231509 4.394710 11.254136 4.543517 27 C 4.289030 4.257685 5.157694 11.404000 4.594867 28 C 5.353847 4.782521 6.512634 12.713149 5.406142 29 C 6.054550 5.257280 7.186386 13.811067 6.099020 30 C 5.826253 5.231696 6.663280 13.696180 6.059635 31 C 4.848682 4.738742 5.331457 12.483466 5.332403 32 H 2.100572 2.150610 6.330396 9.538922 1.081648 33 H 3.230983 2.150299 6.102716 12.178281 3.146632 34 H 3.239359 4.986405 1.873635 8.084748 4.352701 35 H 5.084336 6.086394 3.317776 10.925054 6.119330 36 H 6.856161 8.890908 3.348953 7.721972 8.166000 37 H 6.818418 9.037476 4.065944 5.637458 8.033588 38 H 7.989323 10.229625 5.828168 3.489828 9.034569 39 H 6.575418 8.599317 4.881094 3.491046 7.413908 40 H 5.105344 7.156185 2.511318 5.648467 6.174078 41 H 4.074573 4.326776 4.903109 10.588662 4.388501 42 H 6.991903 5.963132 8.262730 14.809051 6.906838 43 H 6.631296 5.922530 7.425801 14.614668 6.844052 44 H 3.262282 3.968157 4.053133 10.891615 4.125010 45 H 2.526141 4.200785 2.744772 9.134469 3.761672 46 H 5.590169 6.851039 2.959532 9.580968 6.574125 47 H 6.616996 7.836556 3.473137 10.541925 7.684212 48 H 6.029479 6.810231 4.157809 11.271601 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162053 4.732505 4.781469 3.914705 4.691981 18 C 6.617666 4.331329 4.226764 3.662041 4.345549 19 C 10.276575 8.882832 8.851084 8.889264 9.228547 20 C 7.318155 5.298785 5.225766 4.916220 5.464049 21 C 8.292591 6.322794 6.462321 6.129746 6.764066 22 C 9.163269 7.398768 7.523043 7.323997 7.872313 23 C 9.165354 7.597202 7.555394 7.514812 7.903344 24 C 8.293570 6.771879 6.533119 6.569727 6.831552 25 C 7.327771 5.581743 5.284431 5.209910 5.523928 26 C 3.187208 2.502791 1.520213 2.534748 3.001527 27 C 3.555852 3.558566 2.529321 3.631781 3.688248 28 C 4.184574 4.691411 3.804238 4.784252 4.697960 29 C 4.495113 5.048623 4.346950 5.135721 5.138530 30 C 4.203075 4.366668 3.844396 4.425732 4.666688 31 C 3.554316 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157680 6.595072 7.551895 33 H 1.080665 2.847931 3.525234 4.801866 5.820934 34 H 4.360272 2.662464 1.921360 2.473356 3.050393 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080591 5.685866 5.840308 4.953290 5.697773 37 H 8.532668 6.468051 6.753799 6.299239 7.052736 38 H 9.994892 8.253510 8.483006 8.258008 8.858137 39 H 8.549755 7.241470 6.880624 7.045290 7.165101 40 H 6.793954 5.116291 4.578750 4.582249 4.736427 41 H 3.860266 3.802171 2.722792 3.875182 3.838265 42 H 5.319200 6.093754 5.431267 6.189509 6.109923 43 H 4.867436 5.049419 4.694512 5.099547 5.380121 44 H 2.728890 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986653 4.210569 2.772100 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971915 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532129 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202886 6.705507 27 C 4.868909 7.214645 6.516518 10.420477 7.309295 28 C 6.129235 8.515844 7.875813 11.752681 8.693909 29 C 6.577103 8.976994 8.524247 12.810471 9.495459 30 C 5.864676 8.201588 7.933836 12.642359 9.045035 31 C 4.513857 6.829842 6.574512 11.406907 7.713147 32 H 6.755928 7.922123 7.025834 8.792068 7.098699 33 H 5.677230 7.564807 7.155649 11.189729 8.006912 34 H 2.414119 4.133193 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611605 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110838 6.237091 9.648544 6.840816 42 H 7.644918 10.048518 9.604235 13.825681 10.568112 43 H 6.509880 8.765170 8.638858 13.542563 9.826035 44 H 3.360271 5.081041 4.953763 9.799816 6.063670 45 H 2.558334 3.871802 3.485469 8.044569 4.414994 46 H 2.756293 4.798088 4.169255 8.518663 5.050782 47 H 2.703063 4.532836 4.421248 9.433387 5.597161 48 H 3.435157 5.726934 5.397136 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968317 9.000098 8.949855 7.850088 6.650118 27 C 8.627753 9.521523 9.269803 8.058636 6.990208 28 C 10.014052 10.905866 10.628788 9.396875 8.355501 29 C 10.780572 11.773513 11.623184 10.445100 9.320355 30 C 10.267468 11.363728 11.377371 10.291974 9.074165 31 C 8.911809 10.034683 10.111073 9.076991 7.824279 32 H 7.857762 8.289004 8.012313 7.262516 6.775604 33 H 9.011316 9.968473 10.027294 9.136152 8.088013 34 H 5.030852 5.921355 5.768618 4.661692 3.471562 35 H 6.797869 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290414 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175354 8.952804 8.569354 7.307109 6.342388 42 H 11.859162 12.839658 12.659855 11.461977 10.360767 43 H 11.003046 12.152182 12.248666 11.208361 9.956995 44 H 7.009277 8.164470 8.485027 7.726630 6.497983 45 H 5.333817 6.431473 6.739752 6.042060 4.861268 46 H 6.415249 7.394215 7.256328 6.089871 4.862524 47 H 6.811409 7.960729 8.092714 7.110434 5.798616 48 H 7.818391 8.910810 8.889418 7.764966 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510033 5.415692 6.192597 6.978565 7.052517 33 H 3.027600 3.504093 3.871757 3.856789 3.417807 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062019 4.101705 36 H 7.271860 8.290301 9.587221 10.018907 9.199186 37 H 8.272505 9.073958 10.447295 11.099696 10.461640 38 H 9.975713 10.540555 11.925868 12.764770 12.310682 39 H 8.076077 8.098260 9.380641 10.521388 10.511072 40 H 5.840834 6.068432 7.411615 8.423079 8.265740 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906601 4.958907 4.029717 45 H 3.453155 4.465322 5.684106 6.108457 5.413439 46 H 3.330103 3.685631 4.786431 5.491666 5.258169 47 H 4.009353 4.749058 5.679860 6.002817 5.434002 48 H 2.665142 3.207540 3.967090 4.283921 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367513 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428419 4.980527 4.932077 0.000000 35 H 2.821925 7.100081 4.716076 3.479358 0.000000 36 H 7.828975 8.726827 8.489369 5.173017 5.219205 37 H 9.082148 8.318473 9.186219 5.559781 6.815247 38 H 10.966875 9.037744 10.805003 6.943637 8.936749 39 H 9.374890 7.315581 9.416670 4.961792 8.060792 40 H 7.074120 6.428892 7.512063 2.703578 5.604222 41 H 3.371227 5.059700 4.087940 3.175956 4.531262 42 H 3.392060 7.736269 4.618903 6.934167 6.071241 43 H 2.137743 7.857259 3.943005 6.552919 4.572524 44 H 2.796421 5.163137 2.685934 3.641471 2.566122 45 H 4.096027 4.612437 3.793750 2.552435 3.055009 46 H 4.260370 7.308493 6.156620 2.616858 3.063773 47 H 4.433686 8.528813 6.746334 3.864069 2.517577 48 H 3.080085 7.765529 5.621137 3.718299 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304077 4.963808 4.307661 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732884 9.992856 7.244893 5.378715 42 H 11.087039 12.184223 13.835387 11.496061 9.443881 43 H 9.714279 11.113982 13.068408 11.479263 9.188695 44 H 5.967051 7.011943 8.965517 8.253116 6.074403 45 H 4.770648 5.427635 7.243606 6.626992 4.574442 46 H 5.814309 6.861339 8.425341 6.309385 3.968384 47 H 5.432831 7.012115 8.900823 7.515792 5.117383 48 H 6.732153 8.111852 9.907824 8.018695 5.635106 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955475 4.508712 0.000000 45 H 4.539957 7.164073 6.067122 1.773242 0.000000 46 H 3.523944 6.455649 6.093237 4.759039 4.400000 47 H 4.917064 6.926138 6.014925 4.912514 4.844433 48 H 3.562903 5.188875 4.586886 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970636307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426601928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000010 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 631. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1326 706. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000162 -0.000003043 -0.000001893 2 9 -0.000000489 -0.000001548 -0.000000971 3 9 0.000002177 0.000002701 0.000001284 4 8 0.000000614 0.000000824 0.000000171 5 7 -0.000002003 0.000000805 0.000000727 6 7 -0.000002140 0.000001379 0.000001415 7 7 -0.000002871 0.000002120 0.000001894 8 7 0.000000359 -0.000000888 -0.000000681 9 7 0.000000099 0.000001877 0.000001189 10 6 -0.000002706 0.000002267 0.000002043 11 6 -0.000002458 0.000001228 0.000001278 12 6 -0.000001457 -0.000000474 0.000000021 13 6 0.000000212 -0.000000093 -0.000000139 14 6 0.000000750 -0.000001349 -0.000000915 15 6 0.000002315 -0.000001048 -0.000001091 16 6 0.000000333 -0.000001668 -0.000001179 17 6 -0.000000446 -0.000002526 -0.000001622 18 6 0.000000025 -0.000001448 -0.000000860 19 6 -0.000000063 0.000001413 0.000000690 20 6 0.000000030 -0.000000717 -0.000000406 21 6 -0.000000715 -0.000001108 -0.000000606 22 6 -0.000000455 -0.000000549 -0.000000235 23 6 0.000000026 0.000000631 0.000000488 24 6 0.000000744 0.000001030 0.000000658 25 6 0.000000806 0.000000334 0.000000101 26 6 0.000000544 0.000000202 0.000000087 27 6 0.000001240 0.000001300 0.000000570 28 6 0.000001371 0.000001641 0.000000875 29 6 0.000001175 0.000000940 0.000000346 30 6 0.000000520 -0.000000170 -0.000000219 31 6 0.000000088 -0.000000474 -0.000000316 32 1 -0.000002987 0.000003048 0.000002530 33 1 -0.000002267 0.000000725 0.000000946 34 1 0.000000548 0.000000398 0.000000278 35 1 0.000000352 -0.000001965 -0.000001327 36 1 -0.000000671 -0.000003193 -0.000001883 37 1 -0.000001326 -0.000001918 -0.000000995 38 1 -0.000001262 -0.000000744 -0.000000275 39 1 0.000001323 0.000001878 0.000000942 40 1 0.000001298 0.000000676 0.000000156 41 1 0.000001462 0.000001878 0.000000930 42 1 0.000001378 0.000001224 0.000000534 43 1 0.000000162 -0.000000750 -0.000000517 44 1 -0.000001806 -0.000001005 -0.000000323 45 1 -0.000001701 -0.000000583 -0.000000028 46 1 0.000002709 -0.000000408 -0.000000797 47 1 0.000002722 -0.000001928 -0.000001768 48 1 0.000002606 -0.000000920 -0.000001106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003193 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000049 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 17 59 DE= -2.00D-11 DEPred=-7.02D-12 R= 2.85D+00 Trust test= 2.85D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00295 0.00353 0.00499 0.00653 Eigenvalues --- 0.00877 0.00963 0.01499 0.01576 0.01655 Eigenvalues --- 0.01811 0.01898 0.02044 0.02065 0.02124 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02234 Eigenvalues --- 0.02238 0.02241 0.02265 0.02290 0.02442 Eigenvalues --- 0.02489 0.02551 0.03190 0.03575 0.04700 Eigenvalues --- 0.04800 0.04906 0.05220 0.05509 0.05552 Eigenvalues --- 0.05638 0.06029 0.06438 0.06709 0.07203 Eigenvalues --- 0.07317 0.08448 0.08486 0.09383 0.12612 Eigenvalues --- 0.15067 0.15655 0.15733 0.15893 0.15985 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16015 Eigenvalues --- 0.16023 0.16091 0.16140 0.16922 0.18383 Eigenvalues --- 0.19234 0.20617 0.21138 0.22007 0.22122 Eigenvalues --- 0.22661 0.22959 0.23417 0.23677 0.23947 Eigenvalues --- 0.24334 0.24745 0.24918 0.24969 0.25038 Eigenvalues --- 0.25203 0.25584 0.25789 0.25978 0.27156 Eigenvalues --- 0.27862 0.29086 0.29753 0.30190 0.30532 Eigenvalues --- 0.31872 0.33471 0.34379 0.34466 0.34545 Eigenvalues --- 0.34617 0.34750 0.34899 0.34969 0.35300 Eigenvalues --- 0.35362 0.35387 0.35414 0.35431 0.35448 Eigenvalues --- 0.35677 0.35923 0.35966 0.36537 0.37045 Eigenvalues --- 0.40800 0.41412 0.42008 0.42192 0.42324 Eigenvalues --- 0.42871 0.43710 0.45377 0.46276 0.46503 Eigenvalues --- 0.46798 0.46935 0.47115 0.47286 0.47743 Eigenvalues --- 0.47877 0.48345 0.49584 0.50128 0.52259 Eigenvalues --- 0.52685 0.54139 0.54566 0.56008 0.59378 Eigenvalues --- 0.63916 0.67620 1.25812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-4.06493601D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52373695D-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 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 -0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 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0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 -0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000024 0.000004 NO Predicted change in Energy=-1.293113D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995616 7.983399 6.705351 2 9 0 -2.015822 10.796382 2.824368 3 9 0 2.461923 9.478506 0.052751 4 8 0 1.049064 8.394233 4.505522 5 7 0 1.083578 11.158343 5.096598 6 7 0 2.107073 10.873414 5.928120 7 7 0 2.704414 12.485613 4.457004 8 7 0 -0.529293 7.361543 6.476195 9 7 0 3.815240 4.266416 11.913514 10 6 0 3.051361 11.696203 5.506321 11 6 0 1.457773 12.111900 4.225243 12 6 0 -0.144643 10.403712 5.144057 13 6 0 -0.084434 9.167516 4.203925 14 6 0 -1.387739 8.321463 4.371862 15 6 0 -1.376290 7.099201 3.446651 16 6 0 -1.519537 7.873709 5.799363 17 6 0 -2.201481 7.296361 8.061293 18 6 0 -0.888084 7.035866 7.764224 19 6 0 3.016496 4.738406 11.211700 20 6 0 0.111994 6.451373 8.664038 21 6 0 -0.089762 6.418199 10.052230 22 6 0 0.857439 5.854184 10.892030 23 6 0 2.034937 5.317646 10.349717 24 6 0 2.252398 5.352649 8.964995 25 6 0 1.295642 5.915961 8.134335 26 6 0 0.061841 9.644872 2.768034 27 6 0 1.202559 9.324518 2.032184 28 6 0 1.349021 9.801981 0.737675 29 6 0 0.392156 10.601098 0.127937 30 6 0 -0.751292 10.927085 0.851523 31 6 0 -0.895472 10.448474 2.144772 32 1 0 4.023661 11.731618 5.978910 33 1 0 0.798725 12.498506 3.461025 34 1 0 0.851651 7.943409 5.351501 35 1 0 -2.242822 8.955940 4.124735 36 1 0 -2.739592 7.103878 8.978928 37 1 0 -0.985757 6.852645 10.484252 38 1 0 0.697640 5.833838 11.965117 39 1 0 3.164645 4.936604 8.549741 40 1 0 1.455223 5.938291 7.061675 41 1 0 1.971929 8.707475 2.479592 42 1 0 0.541105 10.957481 -0.885612 43 1 0 -1.532115 11.548532 0.425906 44 1 0 -0.974367 11.057404 4.872954 45 1 0 -0.277742 10.078344 6.177002 46 1 0 -0.497663 6.482879 3.650290 47 1 0 -2.273070 6.493702 3.600653 48 1 0 -1.346250 7.412240 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892331 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622496 4.241476 4.795726 0.000000 5 N 5.413703 3.860093 5.492001 2.826812 0.000000 6 N 5.915548 5.161150 6.049104 3.047869 1.349132 7 N 7.603640 5.272535 5.338440 4.413833 2.190396 8 N 2.553814 5.229123 7.395238 2.727859 4.349751 9 N 9.344981 12.619600 13.025937 8.920143 10.071295 10 C 7.196424 5.803351 5.916675 3.989209 2.080706 11 C 6.559583 3.969748 5.035154 3.750553 1.344824 12 C 4.052604 3.006070 5.794100 2.422946 1.442306 13 C 4.016745 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985707 5.900285 2.441551 3.831519 15 C 3.744749 3.803339 5.649030 2.946297 5.024929 16 C 1.735412 4.199870 7.172932 2.922787 4.249577 17 C 1.715008 6.301587 9.520811 4.941141 5.873324 18 C 2.541795 6.309948 8.755333 4.027014 5.291361 19 C 8.184293 11.505244 12.136649 7.887248 9.074483 20 C 3.980050 7.583432 9.425496 4.684662 5.985497 21 C 4.700578 8.667190 10.764114 5.997300 6.957297 22 C 6.075185 9.887776 11.541232 6.875758 7.859534 23 C 6.759742 10.151654 11.114071 6.677720 7.912907 24 C 6.290349 9.249823 9.823171 5.530474 7.073664 25 C 4.973046 7.935997 8.908644 4.401240 6.062622 26 C 5.254617 2.376096 3.627787 2.357450 2.959181 27 C 6.423532 3.626557 2.351142 2.646959 3.573192 28 C 7.602385 4.082313 1.346221 4.033410 4.572787 29 C 7.848039 3.620391 2.355802 4.946214 5.047393 30 C 6.926008 2.346963 3.614024 4.796700 4.630430 31 C 5.593395 1.355755 4.073021 3.684327 3.624062 32 H 7.990438 6.877583 6.529541 4.707147 3.122692 33 H 6.731186 3.350258 4.847985 4.242487 2.133606 34 H 4.078722 4.769513 5.746847 0.978721 3.233352 35 H 2.858690 2.264887 6.244098 3.361105 4.106097 36 H 2.451175 7.213670 10.600531 6.002524 6.791746 37 H 4.426989 8.676861 11.295923 6.500939 7.200556 38 H 6.776864 10.749093 12.581763 7.894598 8.699188 39 H 7.115726 9.692994 9.660307 5.725958 7.413844 40 H 4.911151 7.321473 7.916539 3.567988 5.590044 41 H 6.561847 4.514926 2.593094 2.248154 3.693866 42 H 8.886860 4.508634 2.599507 5.991043 6.010113 43 H 7.367730 2.559751 4.514045 5.766746 5.367445 44 H 4.110064 2.312891 6.126612 3.364782 2.072521 45 H 3.472000 3.844042 6.735876 2.718545 2.046183 46 H 4.221933 4.646855 5.538521 2.603279 5.143160 47 H 3.518582 4.379709 6.626977 3.932860 5.938334 48 H 4.645941 3.475779 4.927482 3.337078 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425387 6.386712 0.000000 9 N 9.077180 11.152967 7.617034 0.000000 10 C 1.321581 1.358163 5.705349 9.840598 0.000000 11 C 2.203459 1.321926 5.619707 11.234713 2.086501 12 C 2.430144 3.594924 3.343253 9.958545 3.466440 13 C 3.268890 4.341830 2.936435 9.933076 4.233639 14 C 4.598707 5.838930 2.467102 10.019526 5.690472 15 C 5.704051 6.832745 3.156639 10.327847 6.706621 16 C 4.708195 6.396354 1.304223 8.880047 5.965772 17 C 5.992443 7.999190 2.304994 7.760225 7.312923 18 C 5.202790 7.317342 1.376159 6.856217 6.506619 19 C 8.147490 10.283119 6.471358 1.163318 8.997972 20 C 5.569563 7.799476 2.454855 5.389542 6.791119 21 C 6.456261 8.713638 3.724394 4.831521 7.641287 22 C 7.169006 9.423202 4.867726 3.508991 8.243078 23 C 7.100865 9.303334 5.075132 2.592301 8.073264 24 C 6.302585 8.450177 4.238819 3.509436 7.269212 25 C 5.486542 7.659486 2.858238 4.832346 6.587883 26 C 3.959600 4.231504 4.394711 11.254136 4.543501 27 C 4.289002 4.257680 5.157695 11.403998 4.594843 28 C 5.353815 4.782507 6.512635 12.713146 5.406109 29 C 6.054521 5.257258 7.186388 13.811065 6.098987 30 C 5.826231 5.231673 6.663281 13.696181 6.059608 31 C 4.848667 4.738727 5.331459 12.483467 5.332385 32 H 2.100572 2.150610 6.330421 9.538983 1.081648 33 H 3.230984 2.150300 6.102726 12.178310 3.146632 34 H 3.239368 4.986429 1.873636 8.084748 4.352718 35 H 5.084337 6.086389 3.317777 10.925054 6.119329 36 H 6.856165 8.890899 3.348953 7.721969 8.166002 37 H 6.818396 9.037446 4.065939 5.637459 8.033566 38 H 7.989316 10.229615 5.828165 3.489828 9.034566 39 H 6.575490 8.599410 4.881096 3.491045 7.414002 40 H 5.105418 7.156271 2.511322 5.648467 6.174167 41 H 4.074544 4.326780 4.903110 10.588659 4.388480 42 H 6.991872 5.963106 8.262731 14.809049 6.906801 43 H 6.631278 5.922504 7.425802 14.614670 6.844025 44 H 3.262284 3.968152 4.053129 10.891617 4.125010 45 H 2.526147 4.200785 2.744777 9.134471 3.761676 46 H 5.590166 6.851051 2.959525 9.580956 6.574128 47 H 6.616996 7.836561 3.473133 10.541916 7.684214 48 H 6.029470 6.810232 4.157804 11.271590 6.880556 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323892 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810790 3.913814 2.553485 1.532995 0.000000 16 C 5.413362 2.953078 2.505769 1.501871 2.481056 17 C 7.162042 4.732492 4.781464 3.914705 4.691987 18 C 6.617670 4.331324 4.226762 3.662040 4.345549 19 C 10.276605 8.882836 8.851084 8.889262 9.228538 20 C 7.318168 5.298784 5.225765 4.916219 5.464046 21 C 8.292579 6.322775 6.462309 6.129742 6.764066 22 C 9.163267 7.398754 7.523034 7.323993 7.872311 23 C 9.165380 7.597206 7.555395 7.514811 7.903337 24 C 8.293622 6.771899 6.533129 6.569728 6.831541 25 C 7.327820 5.581764 5.284443 5.209911 5.523917 26 C 3.187211 2.502790 1.520213 2.534749 3.001530 27 C 3.555860 3.558562 2.529320 3.631784 3.688254 28 C 4.184576 4.691408 3.804238 4.784255 4.697967 29 C 4.495107 5.048621 4.346950 5.135724 5.138536 30 C 4.203063 4.366668 3.844396 4.425733 4.666692 31 C 3.554308 3.092160 2.557097 3.118722 3.625425 32 H 3.131093 4.453658 5.157677 6.595074 7.551894 33 H 1.080665 2.847929 3.525247 4.801868 5.820945 34 H 4.360294 2.662466 1.921360 2.473355 3.050388 35 H 4.864626 2.745435 2.170178 1.093068 2.158276 36 H 8.080575 5.685851 5.840302 4.953290 5.697781 37 H 8.532632 6.468016 6.753778 6.299233 7.052740 38 H 9.994875 8.253487 8.482992 8.258003 8.858137 39 H 8.549829 7.241502 6.880643 7.045293 7.165086 40 H 6.794027 5.116329 4.578774 4.582253 4.736410 41 H 3.860281 3.802167 2.722791 3.875185 3.838271 42 H 5.319192 6.093753 5.431267 6.189512 6.109929 43 H 4.867420 5.049420 4.694513 5.099548 5.380124 44 H 2.728882 1.090528 2.193458 2.811999 4.226495 45 H 3.310095 1.091126 2.181745 2.752681 4.187711 46 H 5.986667 4.210569 2.772101 2.166400 1.092386 47 H 6.772994 4.711738 3.507613 2.172392 1.092959 48 H 5.769034 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692904 0.000000 20 C 3.590444 2.535640 1.466783 4.226224 0.000000 21 C 4.716952 3.032219 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451260 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451290 2.424686 25 C 4.148506 3.760413 2.481900 3.717278 1.402952 26 C 3.850549 6.217453 5.715871 10.202886 6.705506 27 C 4.868911 7.214643 6.516517 10.420475 7.309294 28 C 6.129237 8.515843 7.875812 11.752679 8.693908 29 C 6.577104 8.976992 8.524246 12.810469 9.495458 30 C 5.864677 8.201585 7.933835 12.642359 9.045035 31 C 4.513857 6.829838 6.574510 11.406908 7.713146 32 H 6.755941 7.922134 7.025857 8.792126 7.098734 33 H 5.677227 7.564788 7.155647 11.189755 8.006919 34 H 2.414119 4.133190 3.109911 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611602 2.942187 37 H 4.824487 2.746925 2.727942 4.584454 2.163159 38 H 6.862468 5.077767 4.648322 2.672958 3.409025 39 H 6.175170 5.882376 4.631258 2.673435 3.409732 40 H 3.766759 4.026795 2.681293 4.593474 2.152925 41 H 4.889416 7.110836 6.237090 9.648541 6.840814 42 H 7.644919 10.048517 9.604234 13.825680 10.568111 43 H 6.509880 8.765167 8.638857 13.542564 9.826034 44 H 3.360261 5.081019 4.953751 9.799817 6.063663 45 H 2.558335 3.871789 3.485464 8.044571 4.414992 46 H 2.756293 4.798093 4.169253 8.518652 5.050777 47 H 2.703065 4.532847 4.421250 9.433378 5.597159 48 H 3.435157 5.726940 5.397136 10.189861 6.503149 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968306 9.000088 8.949855 7.850098 6.650129 27 C 8.627741 9.521512 9.269802 8.058646 6.990219 28 C 10.014040 10.905855 10.628786 9.396884 8.355511 29 C 10.780560 11.773503 11.623183 10.445110 9.320365 30 C 10.267457 11.363719 11.377371 10.291983 9.074175 31 C 8.911799 10.034675 10.111073 9.077001 7.824290 32 H 7.857773 8.289025 8.012366 7.262597 6.775677 33 H 9.011299 9.968465 10.027315 9.136198 8.088055 34 H 5.030842 5.921347 5.768618 4.661702 3.471575 35 H 6.797866 8.064042 8.383722 7.524548 6.151348 36 H 2.940022 4.261493 5.278809 5.290271 4.290408 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175341 8.952791 8.569351 7.307118 6.342400 42 H 11.859151 12.839648 12.659853 11.461986 10.360776 43 H 11.003037 12.152174 12.248667 11.208370 9.957005 44 H 7.009254 8.164452 8.485026 7.726645 6.497998 45 H 5.333796 6.431457 6.739753 6.042078 4.861287 46 H 6.415248 7.394211 7.256318 6.089856 4.862509 47 H 6.811416 7.960732 8.092707 7.110417 5.798600 48 H 7.818389 8.910807 8.889410 7.764955 6.488746 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510014 5.415661 6.192555 6.978524 7.052485 33 H 3.027617 3.504121 3.871783 3.856804 3.417809 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761654 4.047872 5.008921 5.062021 4.101706 36 H 7.271855 8.290299 9.587219 10.018905 9.199183 37 H 8.272485 9.073938 10.447274 11.099677 10.461621 38 H 9.975698 10.540538 11.925850 12.764753 12.310668 39 H 8.076095 8.098279 9.380659 10.521406 10.511089 40 H 5.840857 6.068456 7.411637 8.423100 8.265759 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906603 4.958911 4.029722 45 H 3.453155 4.465318 5.684102 6.108456 5.413441 46 H 3.330107 3.685639 4.786440 5.491673 5.258174 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665144 3.207545 3.967098 4.283928 3.886534 31 32 33 34 35 31 C 0.000000 32 H 6.367491 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428420 4.980544 4.932100 0.000000 35 H 2.821925 7.100081 4.716068 3.479358 0.000000 36 H 7.828971 8.726836 8.489344 5.173013 5.219205 37 H 9.082129 8.318459 9.186177 5.559764 6.815241 38 H 10.966861 9.037749 10.804980 6.943625 8.936745 39 H 9.374907 7.315688 9.416739 4.961810 8.060796 40 H 7.074140 6.428988 7.512130 2.703607 5.604226 41 H 3.371227 5.059671 4.087974 3.175954 4.531264 42 H 3.392060 7.736223 4.618916 6.934166 6.071244 43 H 2.137743 7.857228 3.942996 6.552919 4.572525 44 H 2.796426 5.163137 2.685922 3.641471 2.566118 45 H 4.096031 4.612442 3.793745 2.552436 3.055017 46 H 4.260372 7.308495 6.156639 2.616852 3.063773 47 H 4.433687 8.528815 6.746339 3.864066 2.517576 48 H 3.080087 7.765520 5.621148 3.718293 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324877 0.000000 38 H 4.727038 2.462672 0.000000 39 H 6.304070 4.963808 4.307660 0.000000 40 H 4.757198 4.302147 4.962720 2.477870 0.000000 41 H 8.186045 8.732863 9.992837 7.244912 5.378741 42 H 11.087037 12.184203 13.835370 11.496078 9.443901 43 H 9.714276 11.113964 13.068395 11.479280 9.188713 44 H 5.967027 7.011904 8.965491 8.253144 6.074432 45 H 4.770633 5.427598 7.243581 6.627021 4.574478 46 H 5.814316 6.861341 8.425340 6.309365 3.968361 47 H 5.432845 7.012130 8.900832 7.515769 5.117356 48 H 6.732160 8.111853 9.907822 8.018681 5.635091 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067126 1.773242 0.000000 46 H 3.523953 6.455657 6.093241 4.759037 4.400001 47 H 4.917071 6.926145 6.014926 4.912510 4.844437 48 H 3.562909 5.188882 4.586889 4.420658 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970411630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426377107 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000014 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 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2299 216. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3175 2672. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000003014 -0.000001869 2 9 -0.000000424 -0.000001575 -0.000000882 3 9 0.000002185 0.000002672 0.000001279 4 8 0.000000679 0.000000694 0.000000462 5 7 -0.000002080 0.000000761 0.000000972 6 7 -0.000002285 0.000001467 0.000001276 7 7 -0.000002699 0.000002261 0.000001979 8 7 0.000000377 -0.000000860 -0.000000696 9 7 0.000000090 0.000001891 0.000001173 10 6 -0.000002718 0.000002251 0.000002010 11 6 -0.000002429 0.000000948 0.000001154 12 6 -0.000001375 -0.000000324 0.000000010 13 6 0.000000023 -0.000000114 -0.000000166 14 6 0.000000795 -0.000001227 -0.000001006 15 6 0.000002286 -0.000001106 -0.000001172 16 6 0.000000523 -0.000001687 -0.000001048 17 6 -0.000000347 -0.000002590 -0.000001600 18 6 0.000000049 -0.000001421 -0.000000904 19 6 0.000000155 0.000001272 0.000000918 20 6 -0.000000002 -0.000000713 -0.000000521 21 6 -0.000000727 -0.000001122 -0.000000589 22 6 -0.000000782 -0.000000429 -0.000000140 23 6 0.000000092 0.000000619 0.000000371 24 6 0.000000783 0.000001070 0.000000463 25 6 0.000000720 0.000000404 0.000000084 26 6 0.000000481 0.000000205 0.000000011 27 6 0.000001183 0.000001292 0.000000631 28 6 0.000001422 0.000001668 0.000000796 29 6 0.000001166 0.000000930 0.000000337 30 6 0.000000453 -0.000000162 -0.000000150 31 6 0.000000140 -0.000000493 -0.000000319 32 1 -0.000002986 0.000003050 0.000002541 33 1 -0.000002281 0.000000758 0.000000884 34 1 0.000000577 0.000000452 0.000000175 35 1 0.000000352 -0.000001948 -0.000001333 36 1 -0.000000732 -0.000003183 -0.000001912 37 1 -0.000001315 -0.000001978 -0.000000986 38 1 -0.000001267 -0.000000782 -0.000000232 39 1 0.000001377 0.000001898 0.000000940 40 1 0.000001335 0.000000694 0.000000197 41 1 0.000001461 0.000001885 0.000000904 42 1 0.000001385 0.000001226 0.000000510 43 1 0.000000173 -0.000000746 -0.000000515 44 1 -0.000001859 -0.000001003 -0.000000296 45 1 -0.000001704 -0.000000663 -0.000000105 46 1 0.000002720 -0.000000406 -0.000000785 47 1 0.000002732 -0.000001899 -0.000001749 48 1 0.000002606 -0.000000922 -0.000001099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003183 RMS 0.000001352 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 0.000000037 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 60 DE= -2.73D-12 DEPred=-1.29D-11 R= 2.11D-01 Trust test= 2.11D-01 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00236 0.00288 0.00341 0.00461 0.00724 Eigenvalues --- 0.00870 0.00956 0.01484 0.01581 0.01657 Eigenvalues --- 0.01811 0.01898 0.02044 0.02065 0.02124 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02236 0.02242 0.02265 0.02289 0.02444 Eigenvalues --- 0.02487 0.02535 0.03189 0.03580 0.04699 Eigenvalues --- 0.04794 0.04895 0.05222 0.05514 0.05560 Eigenvalues --- 0.05637 0.06033 0.06433 0.06727 0.07277 Eigenvalues --- 0.07338 0.08456 0.08483 0.09370 0.12650 Eigenvalues --- 0.15242 0.15666 0.15726 0.15896 0.15984 Eigenvalues --- 0.15998 0.16000 0.16003 0.16007 0.16015 Eigenvalues --- 0.16024 0.16085 0.16151 0.17002 0.18403 Eigenvalues --- 0.19303 0.20540 0.21148 0.22008 0.22087 Eigenvalues --- 0.22633 0.22959 0.23425 0.23680 0.23954 Eigenvalues --- 0.24328 0.24746 0.24917 0.24968 0.25036 Eigenvalues --- 0.25207 0.25590 0.25784 0.25978 0.27133 Eigenvalues --- 0.27819 0.29122 0.29734 0.30178 0.30545 Eigenvalues --- 0.31854 0.33463 0.34386 0.34467 0.34560 Eigenvalues --- 0.34617 0.34750 0.34912 0.34968 0.35300 Eigenvalues --- 0.35362 0.35387 0.35410 0.35429 0.35449 Eigenvalues --- 0.35677 0.35924 0.35968 0.36536 0.37070 Eigenvalues --- 0.40898 0.41403 0.42000 0.42225 0.42328 Eigenvalues --- 0.42858 0.43732 0.45379 0.46232 0.46517 Eigenvalues --- 0.46830 0.46954 0.47111 0.47316 0.47748 Eigenvalues --- 0.47871 0.48382 0.49580 0.50246 0.52263 Eigenvalues --- 0.52655 0.54121 0.54528 0.56024 0.59384 Eigenvalues --- 0.64005 0.67668 1.25801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.72628311D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36472210D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 -0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 -0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 -0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 -0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A61 2.09289 -0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 -0.00000 0.00000 -0.00000 -0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00001 -0.00001 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D9 3.06121 -0.00000 0.00000 -0.00000 -0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 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0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000024 0.000004 NO Predicted change in Energy=-1.040183D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995621 7.983386 6.705346 2 9 0 -2.015820 10.796394 2.824374 3 9 0 2.461904 9.478490 0.052736 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083587 11.158336 5.096602 6 7 0 2.107068 10.873407 5.928143 7 7 0 2.704446 12.485581 4.457014 8 7 0 -0.529293 7.361552 6.476196 9 7 0 3.815249 4.266441 11.913519 10 6 0 3.051371 11.696180 5.506346 11 6 0 1.457805 12.111877 4.225240 12 6 0 -0.144641 10.403716 5.144055 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387742 8.321470 4.371862 15 6 0 -1.376299 7.099208 3.446649 16 6 0 -1.519538 7.873713 5.799363 17 6 0 -2.201486 7.296347 8.061288 18 6 0 -0.888086 7.035864 7.764222 19 6 0 3.016504 4.738426 11.211703 20 6 0 0.111994 6.451377 8.664037 21 6 0 -0.089778 6.418173 10.052226 22 6 0 0.857426 5.854163 10.892027 23 6 0 2.034943 5.317660 10.349718 24 6 0 2.252419 5.352693 8.965000 25 6 0 1.295660 5.915999 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202549 9.324513 2.032176 28 6 0 1.349007 9.801973 0.737666 29 6 0 0.392143 10.601094 0.127931 30 6 0 -0.751300 10.927089 0.851522 31 6 0 -0.895476 10.448479 2.144773 32 1 0 4.023664 11.731591 5.978948 33 1 0 0.798772 12.498480 3.461008 34 1 0 0.851649 7.943414 5.351500 35 1 0 -2.242824 8.955949 4.124739 36 1 0 -2.739600 7.103857 8.978919 37 1 0 -0.985787 6.852590 10.484246 38 1 0 0.697614 5.833793 11.965112 39 1 0 3.164680 4.936675 8.549749 40 1 0 1.455254 5.938351 7.061681 41 1 0 1.971918 8.707466 2.479580 42 1 0 0.541089 10.957475 -0.885619 43 1 0 -1.532122 11.548539 0.425908 44 1 0 -0.974359 11.057414 4.872950 45 1 0 -0.277746 10.078347 6.176999 46 1 0 -0.497673 6.482885 3.650285 47 1 0 -2.273080 6.493711 3.600654 48 1 0 -1.346262 7.412248 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892338 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622499 4.241476 4.795728 0.000000 5 N 5.413715 3.860098 5.492015 2.826804 0.000000 6 N 5.915548 5.161155 6.049141 3.047872 1.349132 7 N 7.603652 5.272550 5.338453 4.413814 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349739 9 N 9.344982 12.619596 13.025942 8.920142 10.071273 10 C 7.196427 5.803362 5.916712 3.989202 2.080706 11 C 6.559602 3.969760 5.035149 3.750531 1.344824 12 C 4.052619 3.006065 5.794104 2.422946 1.442306 13 C 4.016751 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900281 2.441551 3.831518 15 C 3.744740 3.803340 5.649021 2.946299 5.024929 16 C 1.735412 4.199872 7.172929 2.922787 4.249574 17 C 1.715008 6.301592 9.520812 4.941144 5.873331 18 C 2.541795 6.309950 8.755334 4.027016 5.291357 19 C 8.184294 11.505240 12.136653 7.887248 9.074462 20 C 3.980050 7.583432 9.425497 4.684663 5.985487 21 C 4.700577 8.667197 10.764127 5.997311 6.957308 22 C 6.075184 9.887781 11.541245 6.875767 7.859539 23 C 6.759743 10.151651 11.114074 6.677720 7.912888 24 C 6.290351 9.249813 9.823163 5.530463 7.073624 25 C 4.973048 7.935986 8.908634 4.401227 6.062583 26 C 5.254620 2.376095 3.627787 2.357451 2.959187 27 C 6.423533 3.626557 2.351142 2.646960 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572800 29 C 7.848040 3.620392 2.355802 4.946215 5.047406 30 C 6.926010 2.346963 3.614025 4.796701 4.630442 31 C 5.593400 1.355755 4.073021 3.684327 3.624070 32 H 7.990436 6.877595 6.529590 4.707143 3.122692 33 H 6.731213 3.350273 4.847954 4.242460 2.133606 34 H 4.078724 4.769512 5.746849 0.978721 3.233340 35 H 2.858691 2.264888 6.244095 3.361105 4.106098 36 H 2.451174 7.213676 10.600532 6.002528 6.791756 37 H 4.426988 8.676877 11.295943 6.500959 7.200588 38 H 6.776863 10.749103 12.581782 7.894613 8.699204 39 H 7.115728 9.692977 9.660290 5.725937 7.413786 40 H 4.911154 7.321456 7.916517 3.567959 5.589984 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886860 4.508634 2.599507 5.991044 6.010127 43 H 7.367733 2.559751 4.514045 5.766747 5.367456 44 H 4.110089 2.312885 6.126611 3.364782 2.072522 45 H 3.472011 3.844033 6.735882 2.718547 2.046182 46 H 4.221925 4.646855 5.538511 2.603281 5.143156 47 H 3.518566 4.379711 6.626968 3.932861 5.938333 48 H 4.645932 3.475780 4.927473 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425368 6.386692 0.000000 9 N 9.077147 11.152919 7.617035 0.000000 10 C 1.321581 1.358163 5.705328 9.840549 0.000000 11 C 2.203458 1.321926 5.619693 11.234680 2.086501 12 C 2.430143 3.594925 3.343250 9.958540 3.466440 13 C 3.268895 4.341826 2.936433 9.933075 4.233641 14 C 4.598705 5.838928 2.467103 10.019528 5.690470 15 C 5.704054 6.832740 3.156643 10.327856 6.706621 16 C 4.708186 6.396348 1.304223 8.880048 5.965762 17 C 5.992437 7.999194 2.304994 7.760226 7.312917 18 C 5.202775 7.317330 1.376160 6.856218 6.506602 19 C 8.147458 10.283074 6.471359 1.163318 8.997926 20 C 5.569541 7.799453 2.454855 5.389543 6.791091 21 C 6.456261 8.713641 3.724396 4.831520 7.641283 22 C 7.169000 9.423194 4.867728 3.508992 8.243065 23 C 7.100835 9.303295 5.075133 2.592301 8.073222 24 C 6.302532 8.450110 4.238818 3.509436 7.269144 25 C 5.486490 7.659425 2.858236 4.832346 6.587819 26 C 3.959618 4.231509 4.394710 11.254136 4.543517 27 C 4.289031 4.257685 5.157694 11.404000 4.594867 28 C 5.353847 4.782522 6.512634 12.713149 5.406142 29 C 6.054550 5.257280 7.186387 13.811067 6.099021 30 C 5.826253 5.231696 6.663280 13.696180 6.059636 31 C 4.848682 4.738743 5.331458 12.483466 5.332404 32 H 2.100572 2.150610 6.330396 9.538922 1.081648 33 H 3.230983 2.150300 6.102716 12.178281 3.146632 34 H 3.239360 4.986405 1.873635 8.084748 4.352701 35 H 5.084336 6.086394 3.317776 10.925054 6.119330 36 H 6.856160 8.890907 3.348953 7.721971 8.165999 37 H 6.818416 9.037474 4.065944 5.637458 8.033586 38 H 7.989322 10.229624 5.828168 3.489828 9.034568 39 H 6.575420 8.599318 4.881094 3.491046 7.413909 40 H 5.105345 7.156186 2.511318 5.648467 6.174080 41 H 4.074573 4.326776 4.903109 10.588662 4.388501 42 H 6.991903 5.963132 8.262730 14.809051 6.906838 43 H 6.631297 5.922531 7.425801 14.614668 6.844052 44 H 3.262282 3.968157 4.053132 10.891615 4.125010 45 H 2.526141 4.200785 2.744772 9.134468 3.761672 46 H 5.590169 6.851039 2.959532 9.580968 6.574125 47 H 6.616996 7.836556 3.473137 10.541925 7.684212 48 H 6.029479 6.810231 4.157809 11.271600 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162053 4.732505 4.781469 3.914705 4.691981 18 C 6.617666 4.331329 4.226764 3.662041 4.345549 19 C 10.276575 8.882832 8.851084 8.889263 9.228547 20 C 7.318155 5.298785 5.225766 4.916220 5.464049 21 C 8.292590 6.322793 6.462320 6.129746 6.764066 22 C 9.163269 7.398767 7.523043 7.323997 7.872313 23 C 9.165354 7.597202 7.555394 7.514812 7.903344 24 C 8.293570 6.771880 6.533119 6.569728 6.831552 25 C 7.327772 5.581744 5.284431 5.209910 5.523928 26 C 3.187208 2.502791 1.520213 2.534748 3.001527 27 C 3.555852 3.558566 2.529320 3.631781 3.688248 28 C 4.184575 4.691412 3.804238 4.784252 4.697960 29 C 4.495113 5.048623 4.346950 5.135721 5.138530 30 C 4.203075 4.366668 3.844396 4.425732 4.666688 31 C 3.554316 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157680 6.595072 7.551895 33 H 1.080665 2.847931 3.525234 4.801865 5.820934 34 H 4.360272 2.662464 1.921360 2.473356 3.050393 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080591 5.685866 5.840307 4.953290 5.697773 37 H 8.532667 6.468050 6.753799 6.299239 7.052737 38 H 9.994891 8.253509 8.483006 8.258007 8.858137 39 H 8.549756 7.241470 6.880625 7.045290 7.165101 40 H 6.793956 5.116292 4.578751 4.582249 4.736427 41 H 3.860266 3.802171 2.722792 3.875182 3.838264 42 H 5.319200 6.093755 5.431267 6.189509 6.109923 43 H 4.867436 5.049419 4.694512 5.099547 5.380122 44 H 2.728890 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986653 4.210569 2.772100 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451260 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715873 10.202886 6.705507 27 C 4.868909 7.214644 6.516518 10.420477 7.309295 28 C 6.129235 8.515844 7.875813 11.752681 8.693909 29 C 6.577103 8.976994 8.524247 12.810471 9.495459 30 C 5.864676 8.201588 7.933836 12.642359 9.045035 31 C 4.513857 6.829842 6.574512 11.406907 7.713147 32 H 6.755928 7.922122 7.025834 8.792068 7.098699 33 H 5.677230 7.564807 7.155649 11.189729 8.006912 34 H 2.414119 4.133193 3.109912 7.021433 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110838 6.237091 9.648544 6.840816 42 H 7.644918 10.048518 9.604235 13.825681 10.568112 43 H 6.509879 8.765170 8.638858 13.542563 9.826035 44 H 3.360270 5.081040 4.953762 9.799816 6.063670 45 H 2.558333 3.871801 3.485469 8.044568 4.414994 46 H 2.756293 4.798088 4.169255 8.518663 5.050782 47 H 2.703063 4.532836 4.421248 9.433387 5.597161 48 H 3.435157 5.726935 5.397136 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968317 9.000098 8.949855 7.850088 6.650119 27 C 8.627753 9.521523 9.269803 8.058637 6.990209 28 C 10.014052 10.905866 10.628788 9.396876 8.355502 29 C 10.780571 11.773513 11.623184 10.445101 9.320355 30 C 10.267467 11.363728 11.377371 10.291974 9.074165 31 C 8.911809 10.034683 10.111073 9.076992 7.824280 32 H 7.857761 8.289003 8.012313 7.262517 6.775605 33 H 9.011316 9.968472 10.027294 9.136153 8.088014 34 H 5.030852 5.921355 5.768618 4.661692 3.471563 35 H 6.797869 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175354 8.952803 8.569354 7.307110 6.342389 42 H 11.859162 12.839658 12.659855 11.461978 10.360767 43 H 11.003046 12.152181 12.248666 11.208361 9.956996 44 H 7.009276 8.164469 8.485026 7.726630 6.497984 45 H 5.333816 6.431472 6.739752 6.042060 4.861268 46 H 6.415249 7.394215 7.256328 6.089871 4.862524 47 H 6.811409 7.960729 8.092714 7.110433 5.798616 48 H 7.818391 8.910810 8.889418 7.764966 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510033 5.415693 6.192597 6.978566 7.052518 33 H 3.027600 3.504092 3.871756 3.856789 3.417807 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271859 8.290301 9.587221 10.018906 9.199186 37 H 8.272505 9.073958 10.447294 11.099696 10.461639 38 H 9.975713 10.540555 11.925868 12.764769 12.310682 39 H 8.076078 8.098261 9.380642 10.521389 10.511073 40 H 5.840835 6.068433 7.411615 8.423080 8.265740 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976414 4.906601 4.958907 4.029717 45 H 3.453155 4.465322 5.684106 6.108457 5.413439 46 H 3.330104 3.685631 4.786431 5.491666 5.258169 47 H 4.009353 4.749058 5.679860 6.002817 5.434002 48 H 2.665142 3.207540 3.967090 4.283921 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367513 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428419 4.980528 4.932076 0.000000 35 H 2.821925 7.100081 4.716076 3.479358 0.000000 36 H 7.828975 8.726826 8.489369 5.173017 5.219205 37 H 9.082147 8.318471 9.186218 5.559781 6.815247 38 H 10.966874 9.037743 10.805002 6.943637 8.936749 39 H 9.374890 7.315583 9.416671 4.961793 8.060792 40 H 7.074121 6.428894 7.512064 2.703579 5.604222 41 H 3.371227 5.059701 4.087940 3.175956 4.531262 42 H 3.392060 7.736270 4.618903 6.934167 6.071241 43 H 2.137743 7.857259 3.943004 6.552919 4.572524 44 H 2.796422 5.163137 2.685934 3.641471 2.566122 45 H 4.096027 4.612436 3.793750 2.552435 3.055009 46 H 4.260370 7.308493 6.156620 2.616858 3.063773 47 H 4.433686 8.528813 6.746334 3.864069 2.517577 48 H 3.080085 7.765530 5.621137 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304077 4.963808 4.307661 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732884 9.992855 7.244894 5.378717 42 H 11.087038 12.184223 13.835386 11.496062 9.443882 43 H 9.714279 11.113982 13.068408 11.479263 9.188695 44 H 5.967050 7.011942 8.965516 8.253117 6.074403 45 H 4.770647 5.427634 7.243605 6.626992 4.574442 46 H 5.814309 6.861339 8.425341 6.309385 3.968383 47 H 5.432831 7.012115 8.900824 7.515792 5.117382 48 H 6.732153 8.111852 9.907824 8.018695 5.635105 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955476 4.508712 0.000000 45 H 4.539957 7.164073 6.067123 1.773242 0.000000 46 H 3.523944 6.455650 6.093238 4.759040 4.400000 47 H 4.917064 6.926138 6.014925 4.912515 4.844433 48 H 3.562903 5.188875 4.586886 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970765267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426730894 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000014 -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 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3094 1478. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000124 -0.000003058 -0.000001888 2 9 -0.000000496 -0.000001550 -0.000000962 3 9 0.000002172 0.000002702 0.000001288 4 8 0.000000638 0.000000824 0.000000150 5 7 -0.000002152 0.000000851 0.000000634 6 7 -0.000001991 0.000001330 0.000001534 7 7 -0.000002972 0.000002045 0.000001925 8 7 0.000000375 -0.000000894 -0.000000696 9 7 0.000000011 0.000001929 0.000001110 10 6 -0.000002695 0.000002332 0.000001978 11 6 -0.000002280 0.000001318 0.000001267 12 6 -0.000001520 -0.000000565 0.000000002 13 6 0.000000224 -0.000000093 -0.000000126 14 6 0.000000743 -0.000001359 -0.000000893 15 6 0.000002321 -0.000001033 -0.000001073 16 6 0.000000274 -0.000001639 -0.000001225 17 6 -0.000000444 -0.000002518 -0.000001646 18 6 -0.000000000 -0.000001468 -0.000000767 19 6 0.000000351 0.000001168 0.000001052 20 6 0.000000033 -0.000000718 -0.000000384 21 6 -0.000000732 -0.000001085 -0.000000700 22 6 -0.000000665 -0.000000449 -0.000000167 23 6 -0.000000140 0.000000725 0.000000369 24 6 0.000000767 0.000001043 0.000000402 25 6 0.000000733 0.000000365 0.000000102 26 6 0.000000531 0.000000207 0.000000114 27 6 0.000001292 0.000001293 0.000000528 28 6 0.000001344 0.000001655 0.000000878 29 6 0.000001183 0.000000931 0.000000355 30 6 0.000000550 -0.000000175 -0.000000243 31 6 0.000000052 -0.000000443 -0.000000331 32 1 -0.000003013 0.000003042 0.000002523 33 1 -0.000002272 0.000000708 0.000000962 34 1 0.000000551 0.000000381 0.000000303 35 1 0.000000346 -0.000001960 -0.000001329 36 1 -0.000000653 -0.000003192 -0.000001896 37 1 -0.000001304 -0.000001926 -0.000000991 38 1 -0.000001234 -0.000000760 -0.000000228 39 1 0.000001370 0.000001850 0.000000960 40 1 0.000001308 0.000000671 0.000000162 41 1 0.000001462 0.000001875 0.000000936 42 1 0.000001373 0.000001222 0.000000545 43 1 0.000000162 -0.000000753 -0.000000512 44 1 -0.000001818 -0.000000987 -0.000000343 45 1 -0.000001700 -0.000000581 -0.000000001 46 1 0.000002710 -0.000000411 -0.000000799 47 1 0.000002721 -0.000001930 -0.000001769 48 1 0.000002607 -0.000000917 -0.000001112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003192 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000056 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 17 61 DE= 2.77D-11 DEPred=-1.04D-11 R=-2.67D+00 Trust test=-2.67D+00 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00253 0.00296 0.00356 0.00506 0.00643 Eigenvalues --- 0.00878 0.00966 0.01506 0.01582 0.01655 Eigenvalues --- 0.01811 0.01898 0.02043 0.02065 0.02124 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02234 Eigenvalues --- 0.02238 0.02241 0.02269 0.02290 0.02442 Eigenvalues --- 0.02490 0.02555 0.03191 0.03578 0.04701 Eigenvalues --- 0.04801 0.04911 0.05220 0.05510 0.05553 Eigenvalues --- 0.05638 0.06030 0.06444 0.06706 0.07192 Eigenvalues --- 0.07316 0.08443 0.08486 0.09383 0.12614 Eigenvalues --- 0.15078 0.15639 0.15731 0.15894 0.15985 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16015 Eigenvalues --- 0.16023 0.16091 0.16143 0.16929 0.18390 Eigenvalues --- 0.19247 0.20627 0.21126 0.22008 0.22128 Eigenvalues --- 0.22673 0.22960 0.23416 0.23676 0.23945 Eigenvalues --- 0.24339 0.24745 0.24916 0.24968 0.25041 Eigenvalues --- 0.25212 0.25585 0.25787 0.25973 0.27195 Eigenvalues --- 0.27856 0.29147 0.29749 0.30184 0.30530 Eigenvalues --- 0.31852 0.33472 0.34386 0.34467 0.34550 Eigenvalues --- 0.34619 0.34755 0.34902 0.34968 0.35299 Eigenvalues --- 0.35362 0.35387 0.35406 0.35432 0.35448 Eigenvalues --- 0.35677 0.35924 0.35965 0.36546 0.37047 Eigenvalues --- 0.41096 0.41419 0.41988 0.42216 0.42312 Eigenvalues --- 0.42871 0.43708 0.45379 0.46129 0.46487 Eigenvalues --- 0.46791 0.46900 0.47112 0.47288 0.47742 Eigenvalues --- 0.47893 0.48321 0.49589 0.50121 0.52238 Eigenvalues --- 0.52779 0.54139 0.54609 0.56010 0.59354 Eigenvalues --- 0.63885 0.67604 1.25857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-5.00203031D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53037521D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 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 0.000026 0.000004 NO Predicted change in Energy=-1.523804D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995615 7.983400 6.705351 2 9 0 -2.015822 10.796381 2.824368 3 9 0 2.461924 9.478507 0.052751 4 8 0 1.049065 8.394234 4.505523 5 7 0 1.083577 11.158344 5.096597 6 7 0 2.107072 10.873416 5.928120 7 7 0 2.704411 12.485616 4.457003 8 7 0 -0.529293 7.361543 6.476195 9 7 0 3.815239 4.266413 11.913514 10 6 0 3.051359 11.696206 5.506320 11 6 0 1.457771 12.111902 4.225243 12 6 0 -0.144644 10.403712 5.144057 13 6 0 -0.084434 9.167516 4.203925 14 6 0 -1.387738 8.321463 4.371862 15 6 0 -1.376289 7.099200 3.446651 16 6 0 -1.519536 7.873709 5.799363 17 6 0 -2.201480 7.296363 8.061294 18 6 0 -0.888084 7.035866 7.764224 19 6 0 3.016496 4.738404 11.211700 20 6 0 0.111994 6.451373 8.664038 21 6 0 -0.089761 6.418202 10.052230 22 6 0 0.857440 5.854186 10.892030 23 6 0 2.034937 5.317644 10.349716 24 6 0 2.252396 5.352644 8.964994 25 6 0 1.295640 5.915958 8.134334 26 6 0 0.061841 9.644872 2.768034 27 6 0 1.202560 9.324519 2.032185 28 6 0 1.349022 9.801982 0.737676 29 6 0 0.392156 10.601098 0.127937 30 6 0 -0.751292 10.927085 0.851523 31 6 0 -0.895472 10.448473 2.144772 32 1 0 4.023659 11.731622 5.978909 33 1 0 0.798723 12.498507 3.461025 34 1 0 0.851651 7.943409 5.351502 35 1 0 -2.242821 8.955939 4.124735 36 1 0 -2.739592 7.103881 8.978929 37 1 0 -0.985754 6.852651 10.484253 38 1 0 0.697642 5.833842 11.965118 39 1 0 3.164642 4.936596 8.549740 40 1 0 1.455220 5.938285 7.061674 41 1 0 1.971930 8.707476 2.479592 42 1 0 0.541106 10.957482 -0.885612 43 1 0 -1.532115 11.548532 0.425906 44 1 0 -0.974368 11.057403 4.872954 45 1 0 -0.277742 10.078344 6.177003 46 1 0 -0.497662 6.482879 3.650291 47 1 0 -2.273069 6.493701 3.600652 48 1 0 -1.346248 7.412239 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892329 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622495 4.241476 4.795727 0.000000 5 N 5.413701 3.860092 5.492001 2.826812 0.000000 6 N 5.915547 5.161149 6.049103 3.047869 1.349132 7 N 7.603638 5.272534 5.338440 4.413835 2.190396 8 N 2.553814 5.229123 7.395238 2.727859 4.349752 9 N 9.344982 12.619601 13.025938 8.920143 10.071298 10 C 7.196423 5.803350 5.916674 3.989211 2.080706 11 C 6.559581 3.969747 5.035154 3.750554 1.344824 12 C 4.052602 3.006069 5.794100 2.422946 1.442306 13 C 4.016745 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985707 5.900285 2.441551 3.831519 15 C 3.744750 3.803339 5.649030 2.946297 5.024929 16 C 1.735412 4.199870 7.172932 2.922787 4.249577 17 C 1.715008 6.301587 9.520811 4.941141 5.873323 18 C 2.541795 6.309948 8.755333 4.027014 5.291361 19 C 8.184293 11.505244 12.136649 7.887248 9.074485 20 C 3.980050 7.583432 9.425496 4.684662 5.985498 21 C 4.700578 8.667188 10.764113 5.997298 6.957296 22 C 6.075185 9.887775 11.541232 6.875757 7.859534 23 C 6.759742 10.151654 11.114071 6.677720 7.912908 24 C 6.290349 9.249824 9.823172 5.530475 7.073668 25 C 4.973046 7.935997 8.908645 4.401241 6.062626 26 C 5.254616 2.376096 3.627787 2.357450 2.959180 27 C 6.423532 3.626557 2.351141 2.646959 3.573191 28 C 7.602385 4.082314 1.346221 4.033411 4.572786 29 C 7.848039 3.620391 2.355802 4.946214 5.047392 30 C 6.926007 2.346963 3.614024 4.796700 4.630430 31 C 5.593395 1.355755 4.073021 3.684327 3.624061 32 H 7.990438 6.877582 6.529540 4.707148 3.122692 33 H 6.731184 3.350257 4.847986 4.242488 2.133606 34 H 4.078721 4.769513 5.746848 0.978721 3.233353 35 H 2.858690 2.264887 6.244098 3.361105 4.106097 36 H 2.451175 7.213669 10.600531 6.002524 6.791744 37 H 4.426989 8.676859 11.295921 6.500937 7.200553 38 H 6.776865 10.749092 12.581762 7.894597 8.699186 39 H 7.115725 9.692996 9.660309 5.725960 7.413850 40 H 4.911150 7.321475 7.916541 3.567991 5.590051 41 H 6.561847 4.514926 2.593094 2.248154 3.693865 42 H 8.886859 4.508634 2.599507 5.991043 6.010112 43 H 7.367729 2.559751 4.514045 5.766746 5.367444 44 H 4.110062 2.312891 6.126612 3.364782 2.072521 45 H 3.471999 3.844042 6.735876 2.718545 2.046183 46 H 4.221934 4.646855 5.538522 2.603279 5.143160 47 H 3.518584 4.379709 6.626977 3.932860 5.938334 48 H 4.645942 3.475779 4.927482 3.337077 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425388 6.386713 0.000000 9 N 9.077183 11.152972 7.617035 0.000000 10 C 1.321581 1.358163 5.705351 9.840603 0.000000 11 C 2.203459 1.321926 5.619708 11.234717 2.086501 12 C 2.430144 3.594924 3.343253 9.958546 3.466441 13 C 3.268890 4.341831 2.936435 9.933076 4.233640 14 C 4.598707 5.838931 2.467102 10.019527 5.690472 15 C 5.704051 6.832745 3.156638 10.327846 6.706622 16 C 4.708196 6.396354 1.304223 8.880048 5.965773 17 C 5.992442 7.999189 2.304994 7.760226 7.312922 18 C 5.202791 7.317343 1.376159 6.856218 6.506621 19 C 8.147493 10.283123 6.471358 1.163318 8.997976 20 C 5.569565 7.799478 2.454855 5.389542 6.791121 21 C 6.456260 8.713637 3.724394 4.831521 7.641286 22 C 7.169006 9.423202 4.867725 3.508992 8.243079 23 C 7.100868 9.303337 5.075132 2.592301 8.073268 24 C 6.302590 8.450183 4.238819 3.509436 7.269219 25 C 5.486547 7.659492 2.858238 4.832346 6.587889 26 C 3.959600 4.231504 4.394711 11.254137 4.543501 27 C 4.289002 4.257680 5.157695 11.403999 4.594843 28 C 5.353814 4.782507 6.512635 12.713147 5.406108 29 C 6.054520 5.257257 7.186388 13.811066 6.098986 30 C 5.826230 5.231672 6.663281 13.696182 6.059607 31 C 4.848666 4.738726 5.331459 12.483468 5.332384 32 H 2.100572 2.150609 6.330423 9.538989 1.081648 33 H 3.230984 2.150300 6.102727 12.178312 3.146632 34 H 3.239369 4.986431 1.873636 8.084748 4.352720 35 H 5.084338 6.086389 3.317777 10.925054 6.119329 36 H 6.856164 8.890897 3.348953 7.721969 8.166001 37 H 6.818393 9.037442 4.065939 5.637459 8.033562 38 H 7.989314 10.229614 5.828165 3.489829 9.034565 39 H 6.575498 8.599419 4.881097 3.491045 7.414011 40 H 5.105426 7.156280 2.511322 5.648468 6.174176 41 H 4.074543 4.326780 4.903110 10.588659 4.388480 42 H 6.991871 5.963105 8.262731 14.809050 6.906800 43 H 6.631277 5.922502 7.425802 14.614670 6.844024 44 H 3.262284 3.968151 4.053129 10.891618 4.125009 45 H 2.526147 4.200785 2.744777 9.134472 3.761676 46 H 5.590167 6.851052 2.959525 9.580954 6.574130 47 H 6.616996 7.836561 3.473132 10.541915 7.684215 48 H 6.029470 6.810232 4.157804 11.271589 6.880556 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323892 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810790 3.913814 2.553485 1.532995 0.000000 16 C 5.413362 2.953078 2.505769 1.501871 2.481056 17 C 7.162040 4.732491 4.781464 3.914705 4.691987 18 C 6.617670 4.331324 4.226761 3.662040 4.345549 19 C 10.276608 8.882838 8.851085 8.889262 9.228537 20 C 7.318169 5.298784 5.225765 4.916219 5.464046 21 C 8.292578 6.322773 6.462308 6.129742 6.764066 22 C 9.163266 7.398753 7.523033 7.323993 7.872311 23 C 9.165382 7.597206 7.555395 7.514811 7.903336 24 C 8.293626 6.771901 6.533131 6.569728 6.831539 25 C 7.327824 5.581766 5.284444 5.209911 5.523916 26 C 3.187211 2.502790 1.520213 2.534749 3.001530 27 C 3.555860 3.558562 2.529320 3.631784 3.688255 28 C 4.184576 4.691408 3.804238 4.784255 4.697967 29 C 4.495106 5.048621 4.346950 5.135724 5.138536 30 C 4.203062 4.366668 3.844397 4.425733 4.666692 31 C 3.554308 3.092160 2.557097 3.118722 3.625425 32 H 3.131093 4.453658 5.157677 6.595075 7.551895 33 H 1.080665 2.847929 3.525247 4.801867 5.820945 34 H 4.360295 2.662466 1.921360 2.473355 3.050388 35 H 4.864626 2.745435 2.170178 1.093068 2.158276 36 H 8.080573 5.685850 5.840301 4.953290 5.697782 37 H 8.532628 6.468013 6.753776 6.299232 7.052740 38 H 9.994873 8.253485 8.482991 8.258002 8.858137 39 H 8.549836 7.241505 6.880645 7.045293 7.165084 40 H 6.794034 5.116332 4.578777 4.582253 4.736408 41 H 3.860281 3.802167 2.722791 3.875185 3.838271 42 H 5.319191 6.093752 5.431267 6.189512 6.109930 43 H 4.867419 5.049420 4.694513 5.099548 5.380124 44 H 2.728882 1.090528 2.193458 2.811999 4.226494 45 H 3.310095 1.091126 2.181745 2.752682 4.187711 46 H 5.986667 4.210569 2.772101 2.166400 1.092386 47 H 6.772994 4.711738 3.507613 2.172392 1.092959 48 H 5.769034 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032219 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451291 2.424686 25 C 4.148506 3.760413 2.481900 3.717278 1.402952 26 C 3.850549 6.217452 5.715871 10.202886 6.705506 27 C 4.868911 7.214643 6.516517 10.420475 7.309294 28 C 6.129237 8.515843 7.875812 11.752679 8.693908 29 C 6.577104 8.976992 8.524246 12.810470 9.495458 30 C 5.864676 8.201585 7.933835 12.642360 9.045035 31 C 4.513857 6.829838 6.574510 11.406908 7.713146 32 H 6.755941 7.922134 7.025859 8.792131 7.098737 33 H 5.677227 7.564786 7.155647 11.189757 8.006920 34 H 2.414119 4.133190 3.109910 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611602 2.942187 37 H 4.824487 2.746926 2.727942 4.584455 2.163159 38 H 6.862468 5.077767 4.648322 2.672958 3.409025 39 H 6.175170 5.882376 4.631258 2.673436 3.409732 40 H 3.766759 4.026794 2.681293 4.593474 2.152925 41 H 4.889416 7.110836 6.237090 9.648542 6.840814 42 H 7.644919 10.048517 9.604234 13.825680 10.568111 43 H 6.509879 8.765167 8.638857 13.542565 9.826034 44 H 3.360260 5.081017 4.953751 9.799818 6.063663 45 H 2.558335 3.871788 3.485464 8.044572 4.414992 46 H 2.756293 4.798094 4.169253 8.518650 5.050776 47 H 2.703066 4.532848 4.421250 9.433377 5.597159 48 H 3.435157 5.726940 5.397136 10.189860 6.503149 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968305 9.000088 8.949855 7.850099 6.650130 27 C 8.627740 9.521511 9.269802 8.058647 6.990220 28 C 10.014039 10.905854 10.628786 9.396886 8.355513 29 C 10.780559 11.773502 11.623183 10.445111 9.320366 30 C 10.267456 11.363719 11.377371 10.291985 9.074176 31 C 8.911798 10.034674 10.111074 9.077002 7.824291 32 H 7.857773 8.289026 8.012370 7.262605 6.775684 33 H 9.011298 9.968464 10.027317 9.136202 8.088059 34 H 5.030841 5.921346 5.768618 4.661703 3.471576 35 H 6.797866 8.064042 8.383722 7.524548 6.151348 36 H 2.940023 4.261494 5.278809 5.290271 4.290408 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150553 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175341 8.952791 8.569351 7.307120 6.342401 42 H 11.859150 12.839647 12.659854 11.461987 10.360778 43 H 11.003036 12.152173 12.248667 11.208371 9.957006 44 H 7.009252 8.164451 8.485026 7.726647 6.497999 45 H 5.333794 6.431456 6.739754 6.042080 4.861289 46 H 6.415247 7.394210 7.256317 6.089854 4.862507 47 H 6.811416 7.960732 8.092706 7.110415 5.798598 48 H 7.818389 8.910806 8.889409 7.764954 6.488744 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510013 5.415661 6.192554 6.978523 7.052484 33 H 3.027617 3.504122 3.871783 3.856803 3.417808 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761654 4.047872 5.008921 5.062020 4.101706 36 H 7.271855 8.290299 9.587219 10.018904 9.199182 37 H 8.272483 9.073936 10.447272 11.099675 10.461619 38 H 9.975697 10.540537 11.925849 12.764752 12.310667 39 H 8.076097 8.098281 9.380661 10.521408 10.511091 40 H 5.840859 6.068458 7.411639 8.423102 8.265761 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906603 4.958911 4.029722 45 H 3.453155 4.465318 5.684102 6.108456 5.413441 46 H 3.330108 3.685640 4.786441 5.491674 5.258174 47 H 4.009356 4.749065 5.679868 6.002823 5.434005 48 H 2.665144 3.207545 3.967098 4.283928 3.886534 31 32 33 34 35 31 C 0.000000 32 H 6.367490 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980545 4.932101 0.000000 35 H 2.821925 7.100082 4.716067 3.479358 0.000000 36 H 7.828970 8.726836 8.489342 5.173013 5.219205 37 H 9.082127 8.318455 9.186173 5.559762 6.815241 38 H 10.966860 9.037748 10.804978 6.943623 8.936745 39 H 9.374909 7.315699 9.416745 4.961812 8.060796 40 H 7.074142 6.428998 7.512135 2.703610 5.604227 41 H 3.371227 5.059671 4.087975 3.175955 4.531264 42 H 3.392060 7.736222 4.618915 6.934166 6.071243 43 H 2.137743 7.857226 3.942995 6.552919 4.572524 44 H 2.796426 5.163137 2.685922 3.641471 2.566117 45 H 4.096031 4.612442 3.793745 2.552436 3.055018 46 H 4.260373 7.308496 6.156640 2.616852 3.063773 47 H 4.433687 8.528816 6.746339 3.864065 2.517576 48 H 3.080087 7.765520 5.621148 3.718292 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324879 0.000000 38 H 4.727039 2.462672 0.000000 39 H 6.304070 4.963808 4.307661 0.000000 40 H 4.757197 4.302146 4.962720 2.477870 0.000000 41 H 8.186045 8.732861 9.992836 7.244915 5.378744 42 H 11.087037 12.184201 13.835369 11.496080 9.443903 43 H 9.714275 11.113962 13.068394 11.479281 9.188714 44 H 5.967024 7.011900 8.965488 8.253147 6.074435 45 H 4.770632 5.427594 7.243579 6.627024 4.574482 46 H 5.814317 6.861341 8.425340 6.309363 3.968359 47 H 5.432847 7.012131 8.900832 7.515766 5.117353 48 H 6.732161 8.111853 9.907822 8.018679 5.635089 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067126 1.773242 0.000000 46 H 3.523954 6.455658 6.093242 4.759036 4.400001 47 H 4.917071 6.926145 6.014927 4.912510 4.844437 48 H 3.562909 5.188883 4.586890 4.420658 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970081296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426046758 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000014 0.000008 -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 4.44D-15 for 71. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2988 2517. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 71. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2837 2430. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000341 -0.000003006 -0.000001862 2 9 -0.000000410 -0.000001576 -0.000000897 3 9 0.000002208 0.000002666 0.000001264 4 8 0.000000679 0.000000701 0.000000449 5 7 -0.000002076 0.000000778 0.000000985 6 7 -0.000002290 0.000001494 0.000001248 7 7 -0.000002658 0.000002288 0.000001955 8 7 0.000000350 -0.000000850 -0.000000691 9 7 0.000000090 0.000001890 0.000001172 10 6 -0.000002726 0.000002205 0.000002052 11 6 -0.000002493 0.000000897 0.000001178 12 6 -0.000001349 -0.000000318 -0.000000000 13 6 0.000000012 -0.000000086 -0.000000174 14 6 0.000000799 -0.000001221 -0.000001014 15 6 0.000002281 -0.000001098 -0.000001164 16 6 0.000000562 -0.000001723 -0.000001027 17 6 -0.000000346 -0.000002588 -0.000001612 18 6 0.000000071 -0.000001422 -0.000000931 19 6 0.000000095 0.000001309 0.000000866 20 6 0.000000003 -0.000000711 -0.000000520 21 6 -0.000000716 -0.000001129 -0.000000607 22 6 -0.000000717 -0.000000462 -0.000000149 23 6 0.000000082 0.000000625 0.000000369 24 6 0.000000780 0.000001066 0.000000521 25 6 0.000000719 0.000000404 0.000000101 26 6 0.000000485 0.000000194 0.000000003 27 6 0.000001173 0.000001289 0.000000646 28 6 0.000001399 0.000001668 0.000000823 29 6 0.000001173 0.000000932 0.000000321 30 6 0.000000449 -0.000000163 -0.000000135 31 6 0.000000134 -0.000000500 -0.000000305 32 1 -0.000002972 0.000003056 0.000002543 33 1 -0.000002284 0.000000772 0.000000874 34 1 0.000000582 0.000000441 0.000000180 35 1 0.000000351 -0.000001950 -0.000001333 36 1 -0.000000736 -0.000003183 -0.000001904 37 1 -0.000001321 -0.000001978 -0.000000980 38 1 -0.000001265 -0.000000785 -0.000000240 39 1 0.000001369 0.000001904 0.000000947 40 1 0.000001338 0.000000695 0.000000200 41 1 0.000001458 0.000001886 0.000000903 42 1 0.000001384 0.000001228 0.000000507 43 1 0.000000171 -0.000000745 -0.000000516 44 1 -0.000001858 -0.000001008 -0.000000292 45 1 -0.000001698 -0.000000655 -0.000000117 46 1 0.000002721 -0.000000406 -0.000000786 47 1 0.000002731 -0.000001904 -0.000001751 48 1 0.000002606 -0.000000924 -0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003183 RMS 0.000001353 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 0.000000041 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 17 62 DE= -1.00D-11 DEPred=-1.52D-11 R= 6.57D-01 Trust test= 6.57D-01 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00237 0.00288 0.00341 0.00460 0.00725 Eigenvalues --- 0.00870 0.00957 0.01490 0.01585 0.01657 Eigenvalues --- 0.01811 0.01898 0.02044 0.02065 0.02124 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02237 0.02242 0.02269 0.02289 0.02444 Eigenvalues --- 0.02487 0.02538 0.03190 0.03581 0.04699 Eigenvalues --- 0.04794 0.04897 0.05222 0.05515 0.05561 Eigenvalues --- 0.05637 0.06035 0.06438 0.06730 0.07273 Eigenvalues --- 0.07343 0.08456 0.08485 0.09371 0.12655 Eigenvalues --- 0.15253 0.15650 0.15726 0.15897 0.15985 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16015 Eigenvalues --- 0.16024 0.16086 0.16154 0.17023 0.18416 Eigenvalues --- 0.19307 0.20541 0.21135 0.22006 0.22082 Eigenvalues --- 0.22629 0.22956 0.23425 0.23681 0.23956 Eigenvalues --- 0.24333 0.24746 0.24918 0.24968 0.25040 Eigenvalues --- 0.25208 0.25592 0.25782 0.25976 0.27164 Eigenvalues --- 0.27821 0.29178 0.29732 0.30173 0.30550 Eigenvalues --- 0.31841 0.33463 0.34387 0.34468 0.34562 Eigenvalues --- 0.34618 0.34750 0.34913 0.34970 0.35299 Eigenvalues --- 0.35362 0.35387 0.35407 0.35430 0.35449 Eigenvalues --- 0.35677 0.35924 0.35970 0.36542 0.37074 Eigenvalues --- 0.41064 0.41393 0.41998 0.42245 0.42344 Eigenvalues --- 0.42858 0.43718 0.45379 0.46186 0.46506 Eigenvalues --- 0.46835 0.46936 0.47107 0.47313 0.47749 Eigenvalues --- 0.47886 0.48413 0.49585 0.50255 0.52259 Eigenvalues --- 0.52745 0.54132 0.54528 0.56026 0.59381 Eigenvalues --- 0.64001 0.67668 1.25847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.29426100D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37458797D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 0.00000 0.00000 -0.00000 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0.03222 0.00000 0.00000 -0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.250182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995621 7.983386 6.705346 2 9 0 -2.015820 10.796394 2.824374 3 9 0 2.461904 9.478490 0.052736 4 8 0 1.049062 8.394236 4.505519 5 7 0 1.083587 11.158336 5.096602 6 7 0 2.107068 10.873407 5.928143 7 7 0 2.704446 12.485581 4.457013 8 7 0 -0.529293 7.361552 6.476196 9 7 0 3.815249 4.266441 11.913519 10 6 0 3.051370 11.696181 5.506346 11 6 0 1.457805 12.111877 4.225239 12 6 0 -0.144641 10.403716 5.144055 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387742 8.321470 4.371862 15 6 0 -1.376299 7.099208 3.446649 16 6 0 -1.519538 7.873713 5.799363 17 6 0 -2.201486 7.296348 8.061288 18 6 0 -0.888086 7.035864 7.764222 19 6 0 3.016504 4.738426 11.211703 20 6 0 0.111994 6.451377 8.664037 21 6 0 -0.089778 6.418173 10.052226 22 6 0 0.857426 5.854163 10.892027 23 6 0 2.034943 5.317660 10.349718 24 6 0 2.252419 5.352693 8.965000 25 6 0 1.295660 5.915999 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202549 9.324513 2.032176 28 6 0 1.349007 9.801973 0.737665 29 6 0 0.392143 10.601094 0.127931 30 6 0 -0.751300 10.927089 0.851522 31 6 0 -0.895476 10.448480 2.144773 32 1 0 4.023664 11.731592 5.978948 33 1 0 0.798772 12.498479 3.461007 34 1 0 0.851649 7.943414 5.351500 35 1 0 -2.242824 8.955949 4.124739 36 1 0 -2.739600 7.103857 8.978919 37 1 0 -0.985787 6.852590 10.484246 38 1 0 0.697614 5.833793 11.965112 39 1 0 3.164680 4.936675 8.549749 40 1 0 1.455254 5.938350 7.061681 41 1 0 1.971918 8.707466 2.479580 42 1 0 0.541089 10.957475 -0.885619 43 1 0 -1.532122 11.548540 0.425908 44 1 0 -0.974359 11.057414 4.872950 45 1 0 -0.277745 10.078347 6.176999 46 1 0 -0.497672 6.482885 3.650285 47 1 0 -2.273079 6.493711 3.600654 48 1 0 -1.346262 7.412248 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892338 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622499 4.241476 4.795728 0.000000 5 N 5.413715 3.860098 5.492015 2.826804 0.000000 6 N 5.915548 5.161155 6.049141 3.047873 1.349132 7 N 7.603652 5.272550 5.338453 4.413814 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349739 9 N 9.344982 12.619596 13.025942 8.920143 10.071273 10 C 7.196427 5.803362 5.916712 3.989202 2.080706 11 C 6.559601 3.969760 5.035149 3.750531 1.344824 12 C 4.052619 3.006066 5.794104 2.422946 1.442306 13 C 4.016751 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900281 2.441551 3.831518 15 C 3.744740 3.803340 5.649021 2.946299 5.024929 16 C 1.735412 4.199872 7.172929 2.922787 4.249574 17 C 1.715008 6.301592 9.520811 4.941144 5.873331 18 C 2.541795 6.309950 8.755334 4.027016 5.291357 19 C 8.184294 11.505241 12.136653 7.887248 9.074463 20 C 3.980050 7.583432 9.425497 4.684663 5.985487 21 C 4.700577 8.667197 10.764127 5.997311 6.957308 22 C 6.075184 9.887781 11.541245 6.875768 7.859539 23 C 6.759743 10.151651 11.114074 6.677720 7.912888 24 C 6.290351 9.249813 9.823163 5.530463 7.073624 25 C 4.973048 7.935986 8.908634 4.401227 6.062583 26 C 5.254620 2.376095 3.627787 2.357451 2.959187 27 C 6.423533 3.626557 2.351142 2.646960 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572800 29 C 7.848040 3.620392 2.355802 4.946215 5.047406 30 C 6.926010 2.346963 3.614025 4.796701 4.630442 31 C 5.593400 1.355755 4.073021 3.684327 3.624070 32 H 7.990436 6.877595 6.529591 4.707143 3.122692 33 H 6.731213 3.350273 4.847953 4.242460 2.133606 34 H 4.078724 4.769512 5.746849 0.978721 3.233340 35 H 2.858691 2.264888 6.244095 3.361105 4.106098 36 H 2.451174 7.213676 10.600532 6.002528 6.791756 37 H 4.426988 8.676878 11.295943 6.500959 7.200588 38 H 6.776863 10.749104 12.581782 7.894613 8.699205 39 H 7.115728 9.692977 9.660290 5.725938 7.413787 40 H 4.911154 7.321456 7.916517 3.567959 5.589984 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886860 4.508634 2.599507 5.991044 6.010127 43 H 7.367733 2.559751 4.514045 5.766747 5.367456 44 H 4.110088 2.312886 6.126612 3.364782 2.072522 45 H 3.472011 3.844034 6.735882 2.718547 2.046182 46 H 4.221925 4.646855 5.538510 2.603281 5.143156 47 H 3.518566 4.379711 6.626968 3.932861 5.938333 48 H 4.645932 3.475780 4.927473 3.337082 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425369 6.386692 0.000000 9 N 9.077148 11.152920 7.617036 0.000000 10 C 1.321581 1.358163 5.705328 9.840550 0.000000 11 C 2.203459 1.321926 5.619693 11.234681 2.086501 12 C 2.430143 3.594925 3.343250 9.958540 3.466440 13 C 3.268896 4.341826 2.936434 9.933075 4.233641 14 C 4.598705 5.838927 2.467103 10.019529 5.690470 15 C 5.704055 6.832740 3.156644 10.327857 6.706621 16 C 4.708187 6.396348 1.304223 8.880048 5.965763 17 C 5.992437 7.999194 2.304994 7.760226 7.312917 18 C 5.202775 7.317330 1.376160 6.856218 6.506602 19 C 8.147459 10.283075 6.471359 1.163318 8.997926 20 C 5.569541 7.799454 2.454855 5.389543 6.791091 21 C 6.456261 8.713641 3.724396 4.831521 7.641283 22 C 7.169000 9.423194 4.867728 3.508992 8.243066 23 C 7.100835 9.303295 5.075133 2.592301 8.073222 24 C 6.302533 8.450110 4.238818 3.509437 7.269144 25 C 5.486490 7.659425 2.858236 4.832347 6.587819 26 C 3.959618 4.231509 4.394710 11.254137 4.543517 27 C 4.289031 4.257685 5.157694 11.404001 4.594867 28 C 5.353848 4.782522 6.512634 12.713149 5.406142 29 C 6.054551 5.257280 7.186387 13.811067 6.099021 30 C 5.826253 5.231696 6.663280 13.696181 6.059636 31 C 4.848683 4.738742 5.331458 12.483466 5.332404 32 H 2.100572 2.150610 6.330396 9.538923 1.081648 33 H 3.230984 2.150300 6.102716 12.178282 3.146632 34 H 3.239360 4.986405 1.873635 8.084748 4.352701 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856160 8.890907 3.348953 7.721971 8.165999 37 H 6.818416 9.037474 4.065944 5.637458 8.033586 38 H 7.989322 10.229624 5.828168 3.489828 9.034568 39 H 6.575420 8.599318 4.881094 3.491046 7.413910 40 H 5.105346 7.156186 2.511318 5.648468 6.174080 41 H 4.074574 4.326776 4.903109 10.588662 4.388501 42 H 6.991903 5.963132 8.262730 14.809052 6.906838 43 H 6.631297 5.922530 7.425801 14.614669 6.844052 44 H 3.262282 3.968157 4.053132 10.891615 4.125010 45 H 2.526140 4.200785 2.744772 9.134468 3.761672 46 H 5.590169 6.851038 2.959532 9.580968 6.574125 47 H 6.616996 7.836556 3.473137 10.541925 7.684212 48 H 6.029480 6.810231 4.157809 11.271601 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162053 4.732504 4.781469 3.914705 4.691981 18 C 6.617666 4.331329 4.226764 3.662041 4.345549 19 C 10.276575 8.882832 8.851084 8.889264 9.228547 20 C 7.318155 5.298785 5.225766 4.916220 5.464049 21 C 8.292590 6.322793 6.462321 6.129746 6.764066 22 C 9.163269 7.398767 7.523043 7.323997 7.872313 23 C 9.165354 7.597202 7.555395 7.514813 7.903344 24 C 8.293570 6.771880 6.533119 6.569728 6.831552 25 C 7.327772 5.581744 5.284432 5.209910 5.523928 26 C 3.187207 2.502791 1.520213 2.534748 3.001527 27 C 3.555852 3.558566 2.529321 3.631781 3.688248 28 C 4.184574 4.691412 3.804238 4.784252 4.697960 29 C 4.495113 5.048623 4.346950 5.135721 5.138530 30 C 4.203074 4.366668 3.844396 4.425732 4.666688 31 C 3.554316 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551895 33 H 1.080665 2.847931 3.525234 4.801865 5.820934 34 H 4.360271 2.662464 1.921359 2.473356 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080590 5.685866 5.840307 4.953290 5.697773 37 H 8.532667 6.468050 6.753799 6.299239 7.052737 38 H 9.994892 8.253509 8.483006 8.258007 8.858137 39 H 8.549756 7.241470 6.880625 7.045290 7.165101 40 H 6.793956 5.116292 4.578751 4.582249 4.736427 41 H 3.860266 3.802172 2.722792 3.875182 3.838264 42 H 5.319200 6.093755 5.431267 6.189509 6.109923 43 H 4.867436 5.049419 4.694513 5.099547 5.380122 44 H 2.728890 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986653 4.210569 2.772100 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233669 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715873 10.202886 6.705507 27 C 4.868909 7.214644 6.516518 10.420477 7.309295 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577103 8.976994 8.524247 12.810471 9.495459 30 C 5.864676 8.201588 7.933836 12.642359 9.045035 31 C 4.513857 6.829842 6.574512 11.406907 7.713147 32 H 6.755928 7.922122 7.025834 8.792068 7.098699 33 H 5.677229 7.564807 7.155649 11.189730 8.006912 34 H 2.414119 4.133193 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611605 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648545 6.840816 42 H 7.644918 10.048518 9.604235 13.825682 10.568112 43 H 6.509880 8.765170 8.638858 13.542564 9.826035 44 H 3.360270 5.081039 4.953762 9.799816 6.063669 45 H 2.558333 3.871801 3.485469 8.044568 4.414994 46 H 2.756293 4.798088 4.169255 8.518663 5.050782 47 H 2.703063 4.532836 4.421248 9.433387 5.597161 48 H 3.435157 5.726935 5.397136 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968317 9.000098 8.949855 7.850089 6.650119 27 C 8.627753 9.521523 9.269804 8.058637 6.990209 28 C 10.014052 10.905866 10.628788 9.396876 8.355502 29 C 10.780571 11.773513 11.623184 10.445101 9.320355 30 C 10.267467 11.363728 11.377371 10.291974 9.074165 31 C 8.911809 10.034683 10.111073 9.076992 7.824280 32 H 7.857761 8.289003 8.012313 7.262518 6.775605 33 H 9.011316 9.968472 10.027294 9.136153 8.088014 34 H 5.030852 5.921355 5.768619 4.661693 3.471563 35 H 6.797868 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290414 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175354 8.952804 8.569354 7.307110 6.342389 42 H 11.859162 12.839658 12.659855 11.461978 10.360767 43 H 11.003046 12.152181 12.248666 11.208361 9.956996 44 H 7.009275 8.164468 8.485026 7.726630 6.497983 45 H 5.333816 6.431472 6.739752 6.042060 4.861267 46 H 6.415249 7.394215 7.256328 6.089871 4.862524 47 H 6.811409 7.960729 8.092714 7.110433 5.798616 48 H 7.818391 8.910810 8.889418 7.764966 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510033 5.415693 6.192598 6.978566 7.052518 33 H 3.027599 3.504092 3.871756 3.856788 3.417807 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271859 8.290301 9.587221 10.018906 9.199186 37 H 8.272505 9.073958 10.447294 11.099696 10.461639 38 H 9.975713 10.540555 11.925868 12.764769 12.310682 39 H 8.076078 8.098261 9.380642 10.521389 10.511073 40 H 5.840835 6.068433 7.411616 8.423080 8.265741 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976415 4.906602 4.958908 4.029718 45 H 3.453155 4.465322 5.684106 6.108457 5.413439 46 H 3.330104 3.685631 4.786431 5.491666 5.258169 47 H 4.009353 4.749058 5.679860 6.002817 5.434002 48 H 2.665142 3.207539 3.967090 4.283921 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367513 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428419 4.980528 4.932076 0.000000 35 H 2.821925 7.100081 4.716076 3.479358 0.000000 36 H 7.828975 8.726826 8.489369 5.173017 5.219205 37 H 9.082147 8.318472 9.186218 5.559781 6.815247 38 H 10.966874 9.037743 10.805002 6.943637 8.936749 39 H 9.374891 7.315584 9.416671 4.961793 8.060792 40 H 7.074121 6.428895 7.512064 2.703579 5.604222 41 H 3.371227 5.059701 4.087940 3.175956 4.531262 42 H 3.392060 7.736270 4.618902 6.934167 6.071241 43 H 2.137743 7.857259 3.943004 6.552919 4.572524 44 H 2.796422 5.163137 2.685935 3.641471 2.566122 45 H 4.096027 4.612436 3.793750 2.552434 3.055010 46 H 4.260370 7.308494 6.156620 2.616858 3.063773 47 H 4.433686 8.528813 6.746333 3.864069 2.517577 48 H 3.080085 7.765530 5.621136 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304077 4.963808 4.307661 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732884 9.992855 7.244894 5.378717 42 H 11.087038 12.184223 13.835387 11.496062 9.443882 43 H 9.714279 11.113982 13.068408 11.479264 9.188696 44 H 5.967049 7.011941 8.965516 8.253117 6.074403 45 H 4.770647 5.427634 7.243605 6.626992 4.574442 46 H 5.814309 6.861339 8.425342 6.309385 3.968383 47 H 5.432831 7.012115 8.900824 7.515792 5.117382 48 H 6.732153 8.111852 9.907824 8.018695 5.635106 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955476 4.508713 0.000000 45 H 4.539957 7.164073 6.067123 1.773242 0.000000 46 H 3.523944 6.455649 6.093238 4.759040 4.400000 47 H 4.917064 6.926138 6.014925 4.912515 4.844433 48 H 3.562903 5.188875 4.586886 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970550962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426516590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000014 -0.000008 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 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2968 928. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2392 71. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000179 -0.000003049 -0.000001911 2 9 -0.000000471 -0.000001555 -0.000000967 3 9 0.000002188 0.000002696 0.000001271 4 8 0.000000609 0.000000826 0.000000152 5 7 -0.000002009 0.000000920 0.000000640 6 7 -0.000002066 0.000001388 0.000001426 7 7 -0.000002976 0.000002191 0.000001765 8 7 0.000000294 -0.000000887 -0.000000636 9 7 0.000000049 0.000001907 0.000001142 10 6 -0.000002723 0.000002138 0.000002183 11 6 -0.000002432 0.000001181 0.000001317 12 6 -0.000001484 -0.000000541 0.000000008 13 6 0.000000252 -0.000000050 -0.000000154 14 6 0.000000732 -0.000001364 -0.000000905 15 6 0.000002337 -0.000001023 -0.000001067 16 6 0.000000364 -0.000001665 -0.000001189 17 6 -0.000000415 -0.000002530 -0.000001623 18 6 0.000000067 -0.000001455 -0.000000874 19 6 0.000000183 0.000001266 0.000000906 20 6 0.000000022 -0.000000720 -0.000000389 21 6 -0.000000718 -0.000001093 -0.000000696 22 6 -0.000000560 -0.000000503 -0.000000191 23 6 -0.000000095 0.000000701 0.000000426 24 6 0.000000751 0.000001048 0.000000487 25 6 0.000000745 0.000000354 0.000000121 26 6 0.000000522 0.000000210 0.000000109 27 6 0.000001258 0.000001301 0.000000556 28 6 0.000001345 0.000001638 0.000000909 29 6 0.000001184 0.000000943 0.000000325 30 6 0.000000532 -0.000000169 -0.000000228 31 6 0.000000069 -0.000000474 -0.000000288 32 1 -0.000002963 0.000003070 0.000002526 33 1 -0.000002234 0.000000708 0.000000972 34 1 0.000000566 0.000000371 0.000000310 35 1 0.000000339 -0.000001961 -0.000001331 36 1 -0.000000664 -0.000003201 -0.000001880 37 1 -0.000001324 -0.000001929 -0.000000990 38 1 -0.000001249 -0.000000764 -0.000000253 39 1 0.000001355 0.000001873 0.000000960 40 1 0.000001308 0.000000684 0.000000164 41 1 0.000001459 0.000001878 0.000000925 42 1 0.000001373 0.000001223 0.000000540 43 1 0.000000160 -0.000000749 -0.000000517 44 1 -0.000001816 -0.000000994 -0.000000349 45 1 -0.000001706 -0.000000572 -0.000000021 46 1 0.000002700 -0.000000407 -0.000000801 47 1 0.000002713 -0.000001938 -0.000001770 48 1 0.000002606 -0.000000920 -0.000001109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003201 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000045 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 17 63 DE= -3.50D-11 DEPred=-1.25D-11 R= 2.80D+00 Trust test= 2.80D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00250 0.00294 0.00348 0.00479 0.00668 Eigenvalues --- 0.00876 0.00962 0.01503 0.01584 0.01655 Eigenvalues --- 0.01811 0.01898 0.02043 0.02064 0.02124 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02205 0.02216 0.02225 0.02234 Eigenvalues --- 0.02238 0.02241 0.02271 0.02290 0.02443 Eigenvalues --- 0.02490 0.02550 0.03191 0.03578 0.04700 Eigenvalues --- 0.04803 0.04898 0.05221 0.05514 0.05555 Eigenvalues --- 0.05638 0.06034 0.06443 0.06710 0.07227 Eigenvalues --- 0.07319 0.08453 0.08488 0.09383 0.12624 Eigenvalues --- 0.15098 0.15668 0.15736 0.15897 0.15986 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16015 Eigenvalues --- 0.16025 0.16091 0.16145 0.16937 0.18394 Eigenvalues --- 0.19280 0.20586 0.21139 0.22010 0.22120 Eigenvalues --- 0.22658 0.22957 0.23414 0.23683 0.23949 Eigenvalues --- 0.24344 0.24744 0.24917 0.24969 0.25043 Eigenvalues --- 0.25205 0.25587 0.25791 0.25974 0.27223 Eigenvalues --- 0.27872 0.29211 0.29744 0.30186 0.30532 Eigenvalues --- 0.31870 0.33481 0.34392 0.34467 0.34559 Eigenvalues --- 0.34618 0.34753 0.34900 0.34973 0.35300 Eigenvalues --- 0.35362 0.35387 0.35409 0.35431 0.35448 Eigenvalues --- 0.35677 0.35922 0.35967 0.36547 0.37063 Eigenvalues --- 0.41069 0.41452 0.41991 0.42240 0.42321 Eigenvalues --- 0.42876 0.43709 0.45379 0.46228 0.46489 Eigenvalues --- 0.46816 0.46941 0.47122 0.47293 0.47756 Eigenvalues --- 0.47944 0.48359 0.49591 0.50194 0.52250 Eigenvalues --- 0.52762 0.54152 0.54640 0.56022 0.59429 Eigenvalues --- 0.63913 0.67596 1.25864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.64263642D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50217203D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 -0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 -0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 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2.11957 -0.00000 0.00000 0.00000 0.00000 2.11957 A78 2.08230 0.00000 0.00000 0.00000 0.00000 2.08230 A79 2.11936 -0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 -0.00000 0.00000 -0.00000 -0.00000 2.08153 A81 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A82 2.05433 -0.00000 0.00000 -0.00000 -0.00000 2.05433 A83 2.14549 -0.00000 0.00000 -0.00000 -0.00000 2.14549 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D2 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D3 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D4 -3.10973 -0.00000 0.00000 0.00000 0.00000 -3.10973 D5 1.28137 -0.00000 0.00000 0.00000 0.00000 1.28137 D6 -0.82922 0.00000 0.00000 0.00000 0.00000 -0.82922 D7 -2.93627 -0.00000 0.00000 0.00000 0.00000 -2.93627 D8 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06121 -0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000020 0.000004 NO Predicted change in Energy=-8.186022D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995617 7.983397 6.705351 2 9 0 -2.015821 10.796384 2.824369 3 9 0 2.461921 9.478502 0.052749 4 8 0 1.049064 8.394234 4.505522 5 7 0 1.083579 11.158343 5.096597 6 7 0 2.107073 10.873414 5.928122 7 7 0 2.704418 12.485610 4.457002 8 7 0 -0.529293 7.361545 6.476196 9 7 0 3.815241 4.266419 11.913515 10 6 0 3.051363 11.696201 5.506321 11 6 0 1.457777 12.111898 4.225241 12 6 0 -0.144642 10.403713 5.144057 13 6 0 -0.084434 9.167517 4.203925 14 6 0 -1.387739 8.321465 4.371863 15 6 0 -1.376292 7.099203 3.446651 16 6 0 -1.519537 7.873710 5.799364 17 6 0 -2.201482 7.296359 8.061293 18 6 0 -0.888085 7.035865 7.764224 19 6 0 3.016497 4.738408 11.211701 20 6 0 0.111994 6.451374 8.664038 21 6 0 -0.089766 6.418192 10.052229 22 6 0 0.857435 5.854177 10.892029 23 6 0 2.034938 5.317647 10.349717 24 6 0 2.252402 5.352657 8.964996 25 6 0 1.295646 5.915969 8.134336 26 6 0 0.061840 9.644872 2.768034 27 6 0 1.202558 9.324517 2.032183 28 6 0 1.349019 9.801979 0.737674 29 6 0 0.392155 10.601096 0.127936 30 6 0 -0.751293 10.927085 0.851523 31 6 0 -0.895473 10.448475 2.144773 32 1 0 4.023663 11.731615 5.978911 33 1 0 0.798730 12.498503 3.461022 34 1 0 0.851651 7.943410 5.351502 35 1 0 -2.242822 8.955942 4.124737 36 1 0 -2.739594 7.103874 8.978927 37 1 0 -0.985764 6.852632 10.484252 38 1 0 0.697633 5.833825 11.965116 39 1 0 3.164652 4.936618 8.549743 40 1 0 1.455230 5.938304 7.061677 41 1 0 1.971927 8.707473 2.479590 42 1 0 0.541103 10.957479 -0.885613 43 1 0 -1.532116 11.548533 0.425906 44 1 0 -0.974366 11.057406 4.872954 45 1 0 -0.277742 10.078345 6.177002 46 1 0 -0.497665 6.482881 3.650290 47 1 0 -2.273072 6.493704 3.600654 48 1 0 -1.346253 7.412242 2.399758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892332 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622497 4.241476 4.795726 0.000000 5 N 5.413706 3.860093 5.492003 2.826811 0.000000 6 N 5.915550 5.161150 6.049107 3.047870 1.349132 7 N 7.603643 5.272535 5.338440 4.413831 2.190396 8 N 2.553814 5.229123 7.395238 2.727859 4.349750 9 N 9.344982 12.619600 13.025938 8.920143 10.071294 10 C 7.196426 5.803351 5.916678 3.989209 2.080706 11 C 6.559587 3.969748 5.035153 3.750551 1.344824 12 C 4.052607 3.006069 5.794100 2.422946 1.442306 13 C 4.016747 2.878652 4.879846 1.404900 2.474775 14 C 2.853897 2.985707 5.900285 2.441551 3.831519 15 C 3.744747 3.803339 5.649028 2.946297 5.024929 16 C 1.735412 4.199871 7.172932 2.922787 4.249577 17 C 1.715008 6.301589 9.520811 4.941142 5.873327 18 C 2.541795 6.309949 8.755333 4.027015 5.291362 19 C 8.184294 11.505244 12.136649 7.887248 9.074482 20 C 3.980050 7.583433 9.425496 4.684662 5.985497 21 C 4.700578 8.667192 10.764117 5.997302 6.957303 22 C 6.075184 9.887778 11.541235 6.875760 7.859539 23 C 6.759742 10.151654 11.114071 6.677720 7.912906 24 C 6.290349 9.249821 9.823169 5.530472 7.073658 25 C 4.973046 7.935995 8.908641 4.401237 6.062616 26 C 5.254617 2.376096 3.627787 2.357450 2.959181 27 C 6.423532 3.626557 2.351142 2.646959 3.573193 28 C 7.602385 4.082313 1.346221 4.033410 4.572788 29 C 7.848040 3.620391 2.355802 4.946214 5.047394 30 C 6.926008 2.346963 3.614024 4.796700 4.630431 31 C 5.593397 1.355755 4.073021 3.684327 3.624063 32 H 7.990441 6.877583 6.529545 4.707146 3.122692 33 H 6.731190 3.350259 4.847982 4.242484 2.133606 34 H 4.078722 4.769513 5.746848 0.978721 3.233352 35 H 2.858690 2.264887 6.244098 3.361105 4.106097 36 H 2.451175 7.213672 10.600532 6.002525 6.791749 37 H 4.426989 8.676866 11.295928 6.500944 7.200566 38 H 6.776864 10.749097 12.581768 7.894602 8.699195 39 H 7.115726 9.692990 9.660303 5.725953 7.413834 40 H 4.911151 7.321469 7.916533 3.567981 5.590033 41 H 6.561847 4.514926 2.593094 2.248154 3.693867 42 H 8.886860 4.508634 2.599507 5.991043 6.010114 43 H 7.367731 2.559751 4.514045 5.766746 5.367445 44 H 4.110069 2.312890 6.126612 3.364782 2.072521 45 H 3.472003 3.844041 6.735877 2.718546 2.046183 46 H 4.221932 4.646854 5.538519 2.603279 5.143159 47 H 3.518579 4.379709 6.626976 3.932860 5.938334 48 H 4.645939 3.475779 4.927481 3.337078 5.216350 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425386 6.386710 0.000000 9 N 9.077178 11.152964 7.617035 0.000000 10 C 1.321581 1.358163 5.705348 9.840595 0.000000 11 C 2.203459 1.321926 5.619706 11.234711 2.086501 12 C 2.430144 3.594924 3.343253 9.958545 3.466440 13 C 3.268890 4.341829 2.936435 9.933076 4.233639 14 C 4.598706 5.838930 2.467103 10.019527 5.690471 15 C 5.704052 6.832744 3.156640 10.327849 6.706621 16 C 4.708195 6.396354 1.304223 8.880048 5.965772 17 C 5.992445 7.999193 2.304994 7.760226 7.312925 18 C 5.202790 7.317343 1.376159 6.856218 6.506619 19 C 8.147488 10.283116 6.471358 1.163318 8.997969 20 C 5.569563 7.799476 2.454855 5.389542 6.791118 21 C 6.456266 8.713644 3.724394 4.831521 7.641292 22 C 7.169011 9.423206 4.867726 3.508992 8.243082 23 C 7.100863 9.303332 5.075132 2.592301 8.073261 24 C 6.302577 8.450168 4.238819 3.509436 7.269203 25 C 5.486534 7.659477 2.858237 4.832346 6.587874 26 C 3.959602 4.231503 4.394711 11.254137 4.543502 27 C 4.289005 4.257680 5.157695 11.403998 4.594845 28 C 5.353818 4.782508 6.512635 12.713147 5.406112 29 C 6.054524 5.257259 7.186388 13.811066 6.098990 30 C 5.826233 5.231674 6.663281 13.696181 6.059610 31 C 4.848668 4.738727 5.331459 12.483468 5.332386 32 H 2.100572 2.150610 6.330419 9.538979 1.081648 33 H 3.230984 2.150299 6.102725 12.178308 3.146632 34 H 3.239367 4.986427 1.873636 8.084748 4.352716 35 H 5.084337 6.086389 3.317777 10.925054 6.119329 36 H 6.856167 8.890902 3.348953 7.721970 8.166005 37 H 6.818406 9.037457 4.065940 5.637459 8.033576 38 H 7.989323 10.229623 5.828166 3.489829 9.034574 39 H 6.575478 8.599396 4.881096 3.491045 7.413987 40 H 5.105405 7.156257 2.511321 5.648468 6.174151 41 H 4.074547 4.326779 4.903110 10.588659 4.388482 42 H 6.991875 5.963107 8.262731 14.809050 6.906804 43 H 6.631279 5.922505 7.425802 14.614670 6.844027 44 H 3.262284 3.968152 4.053130 10.891618 4.125010 45 H 2.526147 4.200785 2.744777 9.134472 3.761676 46 H 5.590167 6.851049 2.959527 9.580958 6.574128 47 H 6.616996 7.836560 3.473133 10.541917 7.684214 48 H 6.029471 6.810231 4.157805 11.271592 6.880557 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323890 1.554237 0.000000 14 C 4.741924 2.545060 1.562885 0.000000 15 C 5.810788 3.913814 2.553485 1.532995 0.000000 16 C 5.413362 2.953079 2.505769 1.501871 2.481056 17 C 7.162045 4.732495 4.781465 3.914705 4.691985 18 C 6.617671 4.331326 4.226762 3.662040 4.345549 19 C 10.276604 8.882837 8.851085 8.889262 9.228540 20 C 7.318168 5.298785 5.225766 4.916219 5.464046 21 C 8.292585 6.322780 6.462312 6.129743 6.764066 22 C 9.163271 7.398758 7.523036 7.323994 7.872311 23 C 9.165379 7.597206 7.555395 7.514811 7.903338 24 C 8.293614 6.771895 6.533127 6.569728 6.831542 25 C 7.327813 5.581760 5.284440 5.209911 5.523919 26 C 3.187210 2.502790 1.520213 2.534749 3.001529 27 C 3.555859 3.558563 2.529320 3.631784 3.688253 28 C 4.184576 4.691409 3.804238 4.784255 4.697966 29 C 4.495106 5.048622 4.346950 5.135724 5.138535 30 C 4.203063 4.366668 3.844396 4.425733 4.666691 31 C 3.554308 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157677 6.595074 7.551894 33 H 1.080665 2.847929 3.525245 4.801867 5.820943 34 H 4.360292 2.662466 1.921360 2.473355 3.050389 35 H 4.864626 2.745435 2.170178 1.093068 2.158276 36 H 8.080579 5.685855 5.840303 4.953290 5.697779 37 H 8.532643 6.468025 6.753783 6.299234 7.052739 38 H 9.994883 8.253494 8.482996 8.258004 8.858137 39 H 8.549817 7.241495 6.880639 7.045292 7.165088 40 H 6.794015 5.116321 4.578769 4.582251 4.736413 41 H 3.860279 3.802168 2.722791 3.875185 3.838270 42 H 5.319192 6.093753 5.431267 6.189512 6.109928 43 H 4.867421 5.049420 4.694513 5.099548 5.380123 44 H 2.728883 1.090528 2.193458 2.812000 4.226494 45 H 3.310095 1.091126 2.181745 2.752681 4.187711 46 H 5.986665 4.210569 2.772101 2.166400 1.092386 47 H 6.772993 4.711738 3.507613 2.172392 1.092959 48 H 5.769032 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032218 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217454 5.715871 10.202886 6.705506 27 C 4.868911 7.214643 6.516518 10.420475 7.309294 28 C 6.129236 8.515843 7.875812 11.752679 8.693908 29 C 6.577104 8.976993 8.524247 12.810470 9.495459 30 C 5.864677 8.201586 7.933835 12.642360 9.045035 31 C 4.513857 6.829839 6.574511 11.406908 7.713146 32 H 6.755940 7.922136 7.025857 8.792122 7.098733 33 H 5.677228 7.564792 7.155648 11.189754 8.006920 34 H 2.414119 4.133191 3.109911 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824488 2.746924 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409026 39 H 6.175170 5.882376 4.631258 2.673436 3.409732 40 H 3.766758 4.026796 2.681293 4.593474 2.152925 41 H 4.889415 7.110836 6.237090 9.648542 6.840814 42 H 7.644919 10.048518 9.604234 13.825680 10.568111 43 H 6.509880 8.765168 8.638858 13.542565 9.826035 44 H 3.360262 5.081023 4.953754 9.799818 6.063665 45 H 2.558336 3.871793 3.485466 8.044571 4.414993 46 H 2.756293 4.798092 4.169253 8.518654 5.050777 47 H 2.703065 4.532845 4.421249 9.433379 5.597159 48 H 3.435157 5.726939 5.397136 10.189863 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968309 9.000091 8.949855 7.850096 6.650127 27 C 8.627744 9.521514 9.269802 8.058643 6.990216 28 C 10.014043 10.905857 10.628786 9.396882 8.355509 29 C 10.780563 11.773506 11.623183 10.445107 9.320362 30 C 10.267460 11.363722 11.377371 10.291981 9.074173 31 C 8.911802 10.034677 10.111074 9.076999 7.824287 32 H 7.857778 8.289029 8.012363 7.262587 6.775667 33 H 9.011305 9.968469 10.027314 9.136192 8.088049 34 H 5.030845 5.921349 5.768618 4.661700 3.471572 35 H 6.797866 8.064043 8.383722 7.524547 6.151347 36 H 2.940021 4.261493 5.278809 5.290272 4.290409 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175344 8.952794 8.569352 7.307116 6.342397 42 H 11.859154 12.839650 12.659854 11.461984 10.360774 43 H 11.003039 12.152176 12.248667 11.208368 9.957003 44 H 7.009259 8.164457 8.485027 7.726642 6.497995 45 H 5.333802 6.431462 6.739754 6.042075 4.861284 46 H 6.415247 7.394211 7.256320 6.089859 4.862512 47 H 6.811413 7.960730 8.092708 7.110420 5.798603 48 H 7.818389 8.910807 8.889411 7.764957 6.488747 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510015 5.415664 6.192559 6.978527 7.052487 33 H 3.027615 3.504118 3.871780 3.856802 3.417808 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761654 4.047872 5.008921 5.062021 4.101707 36 H 7.271856 8.290299 9.587219 10.018905 9.199184 37 H 8.272490 9.073942 10.447279 11.099681 10.461626 38 H 9.975702 10.540542 11.925854 12.764757 12.310672 39 H 8.076091 8.098274 9.380654 10.521401 10.511085 40 H 5.840851 6.068450 7.411631 8.423095 8.265754 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958910 4.029721 45 H 3.453155 4.465318 5.684102 6.108456 5.413441 46 H 3.330106 3.685637 4.786438 5.491672 5.258173 47 H 4.009355 4.749063 5.679866 6.002822 5.434004 48 H 2.665143 3.207544 3.967097 4.283927 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367493 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980542 4.932098 0.000000 35 H 2.821925 7.100081 4.716068 3.479358 0.000000 36 H 7.828972 8.726839 8.489348 5.173014 5.219205 37 H 9.082134 8.318469 9.186188 5.559768 6.815243 38 H 10.966865 9.037757 10.804988 6.943628 8.936746 39 H 9.374903 7.315672 9.416728 4.961806 8.060795 40 H 7.074135 6.428972 7.512118 2.703601 5.604225 41 H 3.371227 5.059674 4.087971 3.175954 4.531264 42 H 3.392060 7.736227 4.618914 6.934166 6.071244 43 H 2.137743 7.857230 3.942996 6.552919 4.572525 44 H 2.796425 5.163137 2.685923 3.641472 2.566117 45 H 4.096030 4.612442 3.793745 2.552436 3.055016 46 H 4.260372 7.308495 6.156637 2.616853 3.063772 47 H 4.433687 8.528815 6.746338 3.864066 2.517577 48 H 3.080086 7.765521 5.621146 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324875 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757199 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732868 9.992841 7.244908 5.378735 42 H 11.087038 12.184208 13.835374 11.496074 9.443896 43 H 9.714277 11.113969 13.068399 11.479276 9.188708 44 H 5.967031 7.011913 8.965497 8.253138 6.074425 45 H 4.770637 5.427608 7.243588 6.627015 4.574470 46 H 5.814315 6.861340 8.425340 6.309369 3.968365 47 H 5.432842 7.012126 8.900829 7.515773 5.117361 48 H 6.732159 8.111853 9.907822 8.018684 5.635094 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955478 4.508716 0.000000 45 H 4.539951 7.164071 6.067126 1.773242 0.000000 46 H 3.523952 6.455656 6.093240 4.759036 4.400001 47 H 4.917070 6.926144 6.014926 4.912510 4.844437 48 H 3.562908 5.188881 4.586888 4.420658 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969956274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425921762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000010 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 3540. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2400 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3540. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3111 1498. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000260 -0.000003023 -0.000001876 2 9 -0.000000461 -0.000001567 -0.000000882 3 9 0.000002146 0.000002685 0.000001305 4 8 0.000000660 0.000000715 0.000000452 5 7 -0.000002133 0.000000597 0.000000986 6 7 -0.000002294 0.000001490 0.000001275 7 7 -0.000002644 0.000002201 0.000002052 8 7 0.000000442 -0.000000874 -0.000000711 9 7 0.000000095 0.000001887 0.000001181 10 6 -0.000002715 0.000002338 0.000001925 11 6 -0.000002348 0.000001053 0.000001184 12 6 -0.000001384 -0.000000304 0.000000040 13 6 0.000000071 -0.000000143 -0.000000125 14 6 0.000000775 -0.000001237 -0.000000995 15 6 0.000002285 -0.000001126 -0.000001184 16 6 0.000000440 -0.000001651 -0.000001072 17 6 -0.000000396 -0.000002586 -0.000001579 18 6 0.000000010 -0.000001407 -0.000000924 19 6 0.000000075 0.000001320 0.000000840 20 6 0.000000012 -0.000000722 -0.000000484 21 6 -0.000000728 -0.000001126 -0.000000549 22 6 -0.000000733 -0.000000451 -0.000000150 23 6 0.000000114 0.000000607 0.000000380 24 6 0.000000795 0.000001053 0.000000531 25 6 0.000000762 0.000000385 0.000000074 26 6 0.000000486 0.000000215 0.000000006 27 6 0.000001175 0.000001295 0.000000621 28 6 0.000001489 0.000001650 0.000000754 29 6 0.000001133 0.000000932 0.000000366 30 6 0.000000451 -0.000000160 -0.000000160 31 6 0.000000172 -0.000000491 -0.000000350 32 1 -0.000003025 0.000003038 0.000002526 33 1 -0.000002320 0.000000755 0.000000850 34 1 0.000000563 0.000000471 0.000000159 35 1 0.000000361 -0.000001954 -0.000001332 36 1 -0.000000724 -0.000003182 -0.000001915 37 1 -0.000001312 -0.000001967 -0.000000992 38 1 -0.000001265 -0.000000777 -0.000000239 39 1 0.000001365 0.000001899 0.000000942 40 1 0.000001328 0.000000693 0.000000187 41 1 0.000001465 0.000001882 0.000000914 42 1 0.000001391 0.000001226 0.000000506 43 1 0.000000178 -0.000000748 -0.000000513 44 1 -0.000001850 -0.000001010 -0.000000288 45 1 -0.000001706 -0.000000659 -0.000000103 46 1 0.000002720 -0.000000408 -0.000000786 47 1 0.000002736 -0.000001894 -0.000001749 48 1 0.000002605 -0.000000920 -0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003182 RMS 0.000001352 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 0.000000030 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 17 64 DE= -1.09D-11 DEPred=-8.19D-12 R= 1.33D+00 Trust test= 1.33D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00235 0.00289 0.00342 0.00460 0.00725 Eigenvalues --- 0.00871 0.00957 0.01492 0.01583 0.01656 Eigenvalues --- 0.01812 0.01898 0.02044 0.02065 0.02124 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02237 0.02242 0.02270 0.02289 0.02444 Eigenvalues --- 0.02488 0.02540 0.03191 0.03580 0.04699 Eigenvalues --- 0.04799 0.04892 0.05224 0.05519 0.05560 Eigenvalues --- 0.05638 0.06039 0.06440 0.06727 0.07277 Eigenvalues --- 0.07337 0.08458 0.08481 0.09375 0.12651 Eigenvalues --- 0.15231 0.15670 0.15736 0.15898 0.15986 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16015 Eigenvalues --- 0.16026 0.16089 0.16151 0.16999 0.18411 Eigenvalues --- 0.19319 0.20561 0.21164 0.22010 0.22090 Eigenvalues --- 0.22631 0.22956 0.23432 0.23680 0.23956 Eigenvalues --- 0.24339 0.24745 0.24918 0.24969 0.25043 Eigenvalues --- 0.25216 0.25592 0.25786 0.25980 0.27207 Eigenvalues --- 0.27861 0.29234 0.29735 0.30183 0.30547 Eigenvalues --- 0.31863 0.33477 0.34391 0.34468 0.34565 Eigenvalues --- 0.34617 0.34751 0.34915 0.34971 0.35300 Eigenvalues --- 0.35363 0.35387 0.35411 0.35430 0.35449 Eigenvalues --- 0.35677 0.35924 0.35980 0.36545 0.37067 Eigenvalues --- 0.41063 0.41416 0.42018 0.42237 0.42337 Eigenvalues --- 0.42859 0.43741 0.45379 0.46228 0.46506 Eigenvalues --- 0.46839 0.46936 0.47123 0.47312 0.47759 Eigenvalues --- 0.47928 0.48395 0.49585 0.50293 0.52259 Eigenvalues --- 0.52741 0.54144 0.54563 0.56031 0.59389 Eigenvalues --- 0.64000 0.67669 1.25872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.63075549D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35179357D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 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 0.000020 0.000004 NO Predicted change in Energy=-6.600153D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983386 6.705346 2 9 0 -2.015820 10.796394 2.824373 3 9 0 2.461905 9.478490 0.052737 4 8 0 1.049061 8.394235 4.505519 5 7 0 1.083587 11.158336 5.096602 6 7 0 2.107069 10.873407 5.928142 7 7 0 2.704446 12.485581 4.457013 8 7 0 -0.529293 7.361552 6.476196 9 7 0 3.815249 4.266441 11.913518 10 6 0 3.051371 11.696180 5.506344 11 6 0 1.457804 12.111877 4.225240 12 6 0 -0.144641 10.403716 5.144055 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387742 8.321470 4.371862 15 6 0 -1.376300 7.099208 3.446649 16 6 0 -1.519538 7.873713 5.799364 17 6 0 -2.201486 7.296347 8.061288 18 6 0 -0.888086 7.035864 7.764222 19 6 0 3.016504 4.738426 11.211703 20 6 0 0.111994 6.451377 8.664037 21 6 0 -0.089778 6.418172 10.052226 22 6 0 0.857426 5.854162 10.892027 23 6 0 2.034943 5.317660 10.349718 24 6 0 2.252419 5.352693 8.965000 25 6 0 1.295660 5.916000 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202549 9.324512 2.032176 28 6 0 1.349007 9.801973 0.737666 29 6 0 0.392144 10.601094 0.127931 30 6 0 -0.751299 10.927089 0.851522 31 6 0 -0.895476 10.448479 2.144773 32 1 0 4.023665 11.731591 5.978946 33 1 0 0.798771 12.498480 3.461008 34 1 0 0.851649 7.943414 5.351500 35 1 0 -2.242824 8.955949 4.124739 36 1 0 -2.739600 7.103857 8.978920 37 1 0 -0.985788 6.852589 10.484246 38 1 0 0.697613 5.833792 11.965112 39 1 0 3.164680 4.936676 8.549749 40 1 0 1.455254 5.938351 7.061681 41 1 0 1.971918 8.707466 2.479581 42 1 0 0.541090 10.957475 -0.885619 43 1 0 -1.532121 11.548539 0.425908 44 1 0 -0.974359 11.057414 4.872950 45 1 0 -0.277746 10.078348 6.176999 46 1 0 -0.497673 6.482885 3.650285 47 1 0 -2.273080 6.493711 3.600654 48 1 0 -1.346263 7.412249 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892338 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622499 4.241476 4.795728 0.000000 5 N 5.413715 3.860098 5.492014 2.826805 0.000000 6 N 5.915549 5.161155 6.049139 3.047872 1.349132 7 N 7.603653 5.272550 5.338452 4.413815 2.190396 8 N 2.553814 5.229122 7.395236 2.727857 4.349739 9 N 9.344983 12.619597 13.025941 8.920142 10.071273 10 C 7.196427 5.803362 5.916710 3.989202 2.080706 11 C 6.559602 3.969760 5.035149 3.750532 1.344824 12 C 4.052619 3.006066 5.794104 2.422946 1.442306 13 C 4.016751 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900282 2.441551 3.831518 15 C 3.744740 3.803340 5.649021 2.946299 5.024929 16 C 1.735412 4.199872 7.172929 2.922787 4.249575 17 C 1.715008 6.301593 9.520811 4.941144 5.873332 18 C 2.541795 6.309950 8.755333 4.027016 5.291358 19 C 8.184294 11.505241 12.136652 7.887248 9.074463 20 C 3.980050 7.583432 9.425497 4.684663 5.985487 21 C 4.700577 8.667198 10.764126 5.997311 6.957309 22 C 6.075184 9.887782 11.541244 6.875768 7.859539 23 C 6.759743 10.151651 11.114074 6.677720 7.912889 24 C 6.290351 9.249813 9.823162 5.530463 7.073624 25 C 4.973048 7.935986 8.908633 4.401226 6.062583 26 C 5.254621 2.376095 3.627787 2.357451 2.959187 27 C 6.423533 3.626557 2.351142 2.646960 3.573201 28 C 7.602386 4.082314 1.346221 4.033412 4.572799 29 C 7.848041 3.620392 2.355802 4.946215 5.047406 30 C 6.926011 2.346963 3.614025 4.796701 4.630442 31 C 5.593401 1.355755 4.073021 3.684327 3.624070 32 H 7.990437 6.877595 6.529588 4.707143 3.122692 33 H 6.731213 3.350273 4.847955 4.242461 2.133606 34 H 4.078724 4.769512 5.746849 0.978721 3.233341 35 H 2.858691 2.264888 6.244095 3.361105 4.106098 36 H 2.451174 7.213676 10.600532 6.002528 6.791756 37 H 4.426988 8.676878 11.295943 6.500959 7.200589 38 H 6.776863 10.749104 12.581782 7.894613 8.699205 39 H 7.115728 9.692977 9.660289 5.725937 7.413786 40 H 4.911154 7.321456 7.916516 3.567958 5.589983 41 H 6.561847 4.514926 2.593094 2.248155 3.693873 42 H 8.886861 4.508634 2.599507 5.991044 6.010126 43 H 7.367734 2.559751 4.514045 5.766747 5.367455 44 H 4.110089 2.312886 6.126611 3.364782 2.072522 45 H 3.472012 3.844034 6.735882 2.718547 2.046182 46 H 4.221925 4.646854 5.538511 2.603281 5.143156 47 H 3.518566 4.379711 6.626968 3.932861 5.938333 48 H 4.645932 3.475780 4.927474 3.337082 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425369 6.386693 0.000000 9 N 9.077148 11.152920 7.617035 0.000000 10 C 1.321581 1.358163 5.705328 9.840550 0.000000 11 C 2.203458 1.321926 5.619693 11.234681 2.086501 12 C 2.430143 3.594925 3.343250 9.958540 3.466440 13 C 3.268895 4.341826 2.936433 9.933075 4.233641 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704054 6.832740 3.156644 10.327857 6.706621 16 C 4.708187 6.396349 1.304223 8.880048 5.965763 17 C 5.992438 7.999195 2.304994 7.760226 7.312918 18 C 5.202776 7.317331 1.376160 6.856218 6.506603 19 C 8.147459 10.283075 6.471359 1.163318 8.997926 20 C 5.569542 7.799454 2.454855 5.389543 6.791092 21 C 6.456262 8.713642 3.724396 4.831521 7.641284 22 C 7.169001 9.423195 4.867728 3.508992 8.243067 23 C 7.100836 9.303295 5.075133 2.592301 8.073222 24 C 6.302532 8.450110 4.238818 3.509436 7.269144 25 C 5.486490 7.659425 2.858236 4.832347 6.587819 26 C 3.959617 4.231509 4.394710 11.254136 4.543516 27 C 4.289030 4.257685 5.157694 11.404000 4.594866 28 C 5.353846 4.782521 6.512633 12.713148 5.406140 29 C 6.054549 5.257279 7.186387 13.811066 6.099019 30 C 5.826252 5.231695 6.663280 13.696180 6.059635 31 C 4.848682 4.738742 5.331458 12.483466 5.332403 32 H 2.100572 2.150610 6.330397 9.538923 1.081648 33 H 3.230983 2.150299 6.102716 12.178282 3.146632 34 H 3.239360 4.986406 1.873635 8.084748 4.352701 35 H 5.084336 6.086394 3.317776 10.925054 6.119330 36 H 6.856161 8.890907 3.348953 7.721971 8.166000 37 H 6.818418 9.037476 4.065944 5.637458 8.033588 38 H 7.989324 10.229625 5.828168 3.489828 9.034570 39 H 6.575419 8.599318 4.881094 3.491046 7.413909 40 H 5.105345 7.156186 2.511318 5.648467 6.174079 41 H 4.074572 4.326776 4.903108 10.588661 4.388500 42 H 6.991902 5.963131 8.262730 14.809051 6.906836 43 H 6.631296 5.922530 7.425801 14.614668 6.844051 44 H 3.262282 3.968157 4.053132 10.891615 4.125010 45 H 2.526141 4.200785 2.744772 9.134469 3.761672 46 H 5.590169 6.851039 2.959532 9.580968 6.574125 47 H 6.616996 7.836556 3.473137 10.541925 7.684212 48 H 6.029479 6.810231 4.157809 11.271601 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413361 2.953081 2.505770 1.501871 2.481056 17 C 7.162053 4.732505 4.781469 3.914705 4.691981 18 C 6.617666 4.331329 4.226764 3.662041 4.345549 19 C 10.276575 8.882832 8.851084 8.889264 9.228547 20 C 7.318155 5.298785 5.225766 4.916220 5.464050 21 C 8.292591 6.322793 6.462321 6.129746 6.764066 22 C 9.163270 7.398768 7.523043 7.323997 7.872313 23 C 9.165354 7.597202 7.555394 7.514813 7.903344 24 C 8.293570 6.771879 6.533119 6.569728 6.831552 25 C 7.327772 5.581744 5.284431 5.209910 5.523928 26 C 3.187208 2.502791 1.520213 2.534748 3.001527 27 C 3.555852 3.558566 2.529320 3.631781 3.688248 28 C 4.184574 4.691411 3.804238 4.784252 4.697960 29 C 4.495113 5.048623 4.346950 5.135721 5.138530 30 C 4.203074 4.366668 3.844396 4.425732 4.666688 31 C 3.554316 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157680 6.595072 7.551895 33 H 1.080665 2.847931 3.525235 4.801866 5.820935 34 H 4.360272 2.662464 1.921360 2.473356 3.050393 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080591 5.685866 5.840307 4.953290 5.697773 37 H 8.532668 6.468051 6.753799 6.299239 7.052736 38 H 9.994892 8.253510 8.483006 8.258008 8.858137 39 H 8.549756 7.241470 6.880625 7.045290 7.165101 40 H 6.793955 5.116291 4.578750 4.582249 4.736427 41 H 3.860266 3.802171 2.722792 3.875182 3.838265 42 H 5.319200 6.093754 5.431267 6.189510 6.109923 43 H 4.867435 5.049419 4.694513 5.099547 5.380122 44 H 2.728890 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187709 46 H 5.986653 4.210569 2.772100 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971915 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202886 6.705507 27 C 4.868909 7.214644 6.516518 10.420477 7.309295 28 C 6.129235 8.515844 7.875813 11.752681 8.693909 29 C 6.577103 8.976994 8.524247 12.810470 9.495459 30 C 5.864676 8.201588 7.933836 12.642359 9.045035 31 C 4.513857 6.829843 6.574512 11.406907 7.713147 32 H 6.755929 7.922123 7.025835 8.792069 7.098700 33 H 5.677230 7.564807 7.155649 11.189730 8.006912 34 H 2.414119 4.133193 3.109912 7.021433 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611605 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648544 6.840815 42 H 7.644918 10.048519 9.604235 13.825681 10.568111 43 H 6.509880 8.765171 8.638858 13.542563 9.826035 44 H 3.360270 5.081040 4.953763 9.799816 6.063670 45 H 2.558334 3.871801 3.485469 8.044569 4.414994 46 H 2.756293 4.798088 4.169255 8.518663 5.050782 47 H 2.703063 4.532836 4.421248 9.433387 5.597161 48 H 3.435157 5.726934 5.397136 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968317 9.000098 8.949855 7.850088 6.650118 27 C 8.627753 9.521523 9.269803 8.058636 6.990208 28 C 10.014052 10.905866 10.628787 9.396875 8.355501 29 C 10.780571 11.773513 11.623184 10.445100 9.320355 30 C 10.267468 11.363728 11.377371 10.291974 9.074165 31 C 8.911809 10.034683 10.111073 9.076992 7.824279 32 H 7.857763 8.289005 8.012314 7.262518 6.775605 33 H 9.011316 9.968473 10.027294 9.136153 8.088014 34 H 5.030852 5.921355 5.768618 4.661692 3.471562 35 H 6.797869 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290414 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175354 8.952803 8.569353 7.307109 6.342388 42 H 11.859162 12.839658 12.659855 11.461977 10.360767 43 H 11.003046 12.152182 12.248666 11.208361 9.956995 44 H 7.009276 8.164469 8.485026 7.726630 6.497983 45 H 5.333816 6.431473 6.739752 6.042060 4.861268 46 H 6.415249 7.394215 7.256328 6.089872 4.862524 47 H 6.811409 7.960729 8.092714 7.110434 5.798616 48 H 7.818391 8.910810 8.889418 7.764966 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510032 5.415691 6.192595 6.978564 7.052516 33 H 3.027600 3.504093 3.871757 3.856790 3.417808 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761654 4.047871 5.008919 5.062019 4.101706 36 H 7.271860 8.290301 9.587221 10.018907 9.199187 37 H 8.272505 9.073958 10.447295 11.099696 10.461640 38 H 9.975713 10.540555 11.925868 12.764769 12.310682 39 H 8.076077 8.098260 9.380641 10.521388 10.511072 40 H 5.840835 6.068432 7.411615 8.423079 8.265740 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976414 4.906601 4.958907 4.029717 45 H 3.453155 4.465322 5.684105 6.108457 5.413439 46 H 3.330103 3.685631 4.786431 5.491666 5.258169 47 H 4.009353 4.749059 5.679860 6.002818 5.434002 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367512 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428419 4.980528 4.932077 0.000000 35 H 2.821925 7.100081 4.716076 3.479358 0.000000 36 H 7.828976 8.726827 8.489369 5.173017 5.219205 37 H 9.082148 8.318474 9.186219 5.559781 6.815247 38 H 10.966875 9.037745 10.805003 6.943637 8.936749 39 H 9.374890 7.315583 9.416671 4.961792 8.060792 40 H 7.074120 6.428894 7.512064 2.703578 5.604222 41 H 3.371227 5.059699 4.087941 3.175956 4.531262 42 H 3.392060 7.736268 4.618903 6.934166 6.071242 43 H 2.137743 7.857258 3.943004 6.552919 4.572525 44 H 2.796422 5.163137 2.685934 3.641471 2.566122 45 H 4.096027 4.612437 3.793750 2.552435 3.055009 46 H 4.260370 7.308493 6.156621 2.616858 3.063773 47 H 4.433686 8.528813 6.746334 3.864069 2.517577 48 H 3.080085 7.765529 5.621137 3.718299 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304077 4.963808 4.307661 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732884 9.992855 7.244893 5.378715 42 H 11.087039 12.184223 13.835386 11.496061 9.443881 43 H 9.714279 11.113983 13.068408 11.479263 9.188695 44 H 5.967050 7.011942 8.965517 8.253117 6.074403 45 H 4.770648 5.427635 7.243606 6.626992 4.574442 46 H 5.814309 6.861339 8.425342 6.309385 3.968384 47 H 5.432831 7.012115 8.900824 7.515792 5.117383 48 H 6.732153 8.111852 9.907824 8.018695 5.635106 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955476 4.508712 0.000000 45 H 4.539957 7.164073 6.067123 1.773242 0.000000 46 H 3.523944 6.455649 6.093237 4.759039 4.400000 47 H 4.917064 6.926138 6.014925 4.912514 4.844433 48 H 3.562904 5.188875 4.586886 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970542273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426507900 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000010 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3450. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2849 1482. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3450. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3617 722. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000165 -0.000003046 -0.000001895 2 9 -0.000000478 -0.000001559 -0.000000953 3 9 0.000002176 0.000002700 0.000001284 4 8 0.000000617 0.000000811 0.000000196 5 7 -0.000002014 0.000000811 0.000000740 6 7 -0.000002139 0.000001371 0.000001395 7 7 -0.000002876 0.000002132 0.000001908 8 7 0.000000365 -0.000000897 -0.000000680 9 7 0.000000099 0.000001877 0.000001187 10 6 -0.000002702 0.000002270 0.000002046 11 6 -0.000002447 0.000001208 0.000001261 12 6 -0.000001460 -0.000000468 0.000000019 13 6 0.000000221 -0.000000094 -0.000000142 14 6 0.000000750 -0.000001345 -0.000000919 15 6 0.000002317 -0.000001046 -0.000001094 16 6 0.000000331 -0.000001654 -0.000001168 17 6 -0.000000444 -0.000002527 -0.000001620 18 6 0.000000026 -0.000001442 -0.000000866 19 6 -0.000000055 0.000001409 0.000000699 20 6 0.000000030 -0.000000720 -0.000000406 21 6 -0.000000715 -0.000001104 -0.000000606 22 6 -0.000000465 -0.000000547 -0.000000233 23 6 0.000000027 0.000000631 0.000000484 24 6 0.000000745 0.000001032 0.000000651 25 6 0.000000802 0.000000333 0.000000100 26 6 0.000000525 0.000000213 0.000000081 27 6 0.000001243 0.000001302 0.000000565 28 6 0.000001378 0.000001640 0.000000873 29 6 0.000001173 0.000000941 0.000000343 30 6 0.000000520 -0.000000170 -0.000000219 31 6 0.000000089 -0.000000478 -0.000000307 32 1 -0.000002987 0.000003049 0.000002531 33 1 -0.000002267 0.000000723 0.000000944 34 1 0.000000554 0.000000394 0.000000279 35 1 0.000000348 -0.000001960 -0.000001332 36 1 -0.000000672 -0.000003195 -0.000001884 37 1 -0.000001326 -0.000001918 -0.000000995 38 1 -0.000001262 -0.000000745 -0.000000273 39 1 0.000001324 0.000001879 0.000000942 40 1 0.000001299 0.000000678 0.000000155 41 1 0.000001460 0.000001881 0.000000926 42 1 0.000001378 0.000001224 0.000000532 43 1 0.000000162 -0.000000750 -0.000000517 44 1 -0.000001814 -0.000001002 -0.000000332 45 1 -0.000001705 -0.000000586 -0.000000031 46 1 0.000002708 -0.000000408 -0.000000797 47 1 0.000002722 -0.000001926 -0.000001767 48 1 0.000002607 -0.000000919 -0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003195 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000044 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 17 65 DE= 2.59D-11 DEPred=-6.60D-12 R=-3.93D+00 Trust test=-3.93D+00 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00296 0.00353 0.00499 0.00657 Eigenvalues --- 0.00877 0.00964 0.01503 0.01584 0.01655 Eigenvalues --- 0.01812 0.01899 0.02044 0.02065 0.02124 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02234 Eigenvalues --- 0.02238 0.02241 0.02272 0.02290 0.02442 Eigenvalues --- 0.02490 0.02558 0.03194 0.03578 0.04700 Eigenvalues --- 0.04802 0.04906 0.05223 0.05513 0.05554 Eigenvalues --- 0.05638 0.06036 0.06448 0.06709 0.07203 Eigenvalues --- 0.07320 0.08450 0.08486 0.09381 0.12626 Eigenvalues --- 0.15094 0.15658 0.15742 0.15894 0.15986 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16015 Eigenvalues --- 0.16026 0.16091 0.16142 0.16952 0.18401 Eigenvalues --- 0.19254 0.20629 0.21141 0.22008 0.22125 Eigenvalues --- 0.22664 0.22960 0.23421 0.23682 0.23948 Eigenvalues --- 0.24348 0.24745 0.24918 0.24970 0.25045 Eigenvalues --- 0.25210 0.25585 0.25788 0.25973 0.27260 Eigenvalues --- 0.27859 0.29253 0.29749 0.30193 0.30537 Eigenvalues --- 0.31867 0.33483 0.34384 0.34467 0.34554 Eigenvalues --- 0.34618 0.34752 0.34902 0.34973 0.35300 Eigenvalues --- 0.35362 0.35387 0.35414 0.35431 0.35449 Eigenvalues --- 0.35677 0.35924 0.35976 0.36548 0.37053 Eigenvalues --- 0.40839 0.41422 0.42075 0.42197 0.42328 Eigenvalues --- 0.42872 0.43712 0.45377 0.46300 0.46514 Eigenvalues --- 0.46826 0.46944 0.47120 0.47288 0.47748 Eigenvalues --- 0.47922 0.48342 0.49593 0.50181 0.52261 Eigenvalues --- 0.52746 0.54143 0.54600 0.56020 0.59385 Eigenvalues --- 0.63924 0.67624 1.25841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-3.56589645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52451059D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 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0.00000 3.14020 D85 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00686 D86 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D87 -3.11517 0.00000 0.00000 0.00000 0.00000 -3.11517 D88 0.01639 0.00000 0.00000 0.00000 0.00000 0.01639 D89 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D90 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D91 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D94 0.00359 0.00000 0.00000 0.00000 0.00000 0.00359 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13286 0.00000 0.00000 -0.00000 -0.00000 -3.13286 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.10343 0.00000 0.00000 0.00000 0.00000 -3.10343 D102 0.03222 0.00000 0.00000 0.00000 0.00000 0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000023 0.000004 NO Predicted change in Energy=-1.204156D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995616 7.983399 6.705351 2 9 0 -2.015821 10.796382 2.824368 3 9 0 2.461923 9.478506 0.052750 4 8 0 1.049064 8.394233 4.505522 5 7 0 1.083578 11.158343 5.096598 6 7 0 2.107073 10.873414 5.928121 7 7 0 2.704414 12.485613 4.457004 8 7 0 -0.529293 7.361543 6.476195 9 7 0 3.815240 4.266417 11.913514 10 6 0 3.051361 11.696203 5.506321 11 6 0 1.457774 12.111900 4.225243 12 6 0 -0.144643 10.403712 5.144057 13 6 0 -0.084434 9.167516 4.203925 14 6 0 -1.387739 8.321463 4.371862 15 6 0 -1.376290 7.099201 3.446651 16 6 0 -1.519537 7.873709 5.799363 17 6 0 -2.201481 7.296361 8.061293 18 6 0 -0.888084 7.035866 7.764224 19 6 0 3.016496 4.738407 11.211700 20 6 0 0.111994 6.451373 8.664038 21 6 0 -0.089763 6.418199 10.052230 22 6 0 0.857439 5.854184 10.892030 23 6 0 2.034937 5.317646 10.349717 24 6 0 2.252399 5.352649 8.964995 25 6 0 1.295643 5.915962 8.134335 26 6 0 0.061841 9.644872 2.768034 27 6 0 1.202559 9.324518 2.032184 28 6 0 1.349020 9.801981 0.737675 29 6 0 0.392155 10.601098 0.127936 30 6 0 -0.751292 10.927085 0.851523 31 6 0 -0.895473 10.448474 2.144773 32 1 0 4.023661 11.731617 5.978911 33 1 0 0.798726 12.498506 3.461025 34 1 0 0.851651 7.943409 5.351501 35 1 0 -2.242821 8.955940 4.124735 36 1 0 -2.739592 7.103878 8.978928 37 1 0 -0.985758 6.852644 10.484252 38 1 0 0.697639 5.833837 11.965117 39 1 0 3.164646 4.936605 8.549741 40 1 0 1.455224 5.938292 7.061675 41 1 0 1.971929 8.707475 2.479591 42 1 0 0.541104 10.957481 -0.885612 43 1 0 -1.532116 11.548532 0.425906 44 1 0 -0.974367 11.057404 4.872954 45 1 0 -0.277742 10.078344 6.177002 46 1 0 -0.497663 6.482879 3.650290 47 1 0 -2.273070 6.493702 3.600653 48 1 0 -1.346250 7.412240 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892330 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622496 4.241476 4.795727 0.000000 5 N 5.413703 3.860093 5.492002 2.826812 0.000000 6 N 5.915548 5.161150 6.049104 3.047869 1.349132 7 N 7.603640 5.272535 5.338440 4.413833 2.190396 8 N 2.553814 5.229123 7.395238 2.727859 4.349751 9 N 9.344981 12.619600 13.025938 8.920142 10.071295 10 C 7.196424 5.803351 5.916676 3.989209 2.080706 11 C 6.559583 3.969748 5.035154 3.750552 1.344824 12 C 4.052604 3.006069 5.794100 2.422946 1.442306 13 C 4.016746 2.878652 4.879846 1.404900 2.474774 14 C 2.853897 2.985707 5.900285 2.441551 3.831519 15 C 3.744749 3.803339 5.649030 2.946297 5.024929 16 C 1.735412 4.199870 7.172932 2.922787 4.249577 17 C 1.715008 6.301587 9.520812 4.941141 5.873324 18 C 2.541795 6.309948 8.755333 4.027014 5.291361 19 C 8.184293 11.505243 12.136649 7.887248 9.074483 20 C 3.980050 7.583432 9.425496 4.684662 5.985497 21 C 4.700578 8.667189 10.764115 5.997300 6.957297 22 C 6.075185 9.887776 11.541233 6.875758 7.859534 23 C 6.759742 10.151653 11.114071 6.677720 7.912906 24 C 6.290349 9.249823 9.823171 5.530474 7.073664 25 C 4.973046 7.935996 8.908644 4.401240 6.062621 26 C 5.254617 2.376096 3.627787 2.357450 2.959181 27 C 6.423532 3.626557 2.351142 2.646959 3.573192 28 C 7.602385 4.082313 1.346221 4.033411 4.572787 29 C 7.848039 3.620391 2.355802 4.946214 5.047393 30 C 6.926007 2.346963 3.614024 4.796700 4.630431 31 C 5.593395 1.355755 4.073021 3.684327 3.624062 32 H 7.990438 6.877583 6.529542 4.707147 3.122692 33 H 6.731187 3.350259 4.847985 4.242487 2.133606 34 H 4.078722 4.769513 5.746848 0.978721 3.233352 35 H 2.858690 2.264887 6.244098 3.361105 4.106097 36 H 2.451175 7.213670 10.600532 6.002524 6.791746 37 H 4.426989 8.676861 11.295923 6.500939 7.200557 38 H 6.776864 10.749093 12.581764 7.894598 8.699188 39 H 7.115726 9.692993 9.660307 5.725957 7.413843 40 H 4.911151 7.321473 7.916539 3.567987 5.590043 41 H 6.561847 4.514926 2.593094 2.248154 3.693866 42 H 8.886860 4.508634 2.599507 5.991043 6.010113 43 H 7.367729 2.559751 4.514045 5.766746 5.367445 44 H 4.110065 2.312890 6.126611 3.364782 2.072521 45 H 3.472000 3.844041 6.735877 2.718546 2.046183 46 H 4.221933 4.646854 5.538521 2.603279 5.143160 47 H 3.518582 4.379709 6.626977 3.932860 5.938334 48 H 4.645941 3.475779 4.927482 3.337078 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425386 6.386712 0.000000 9 N 9.077179 11.152967 7.617034 0.000000 10 C 1.321581 1.358163 5.705349 9.840597 0.000000 11 C 2.203459 1.321926 5.619707 11.234713 2.086501 12 C 2.430144 3.594924 3.343253 9.958545 3.466441 13 C 3.268890 4.341830 2.936435 9.933076 4.233639 14 C 4.598706 5.838930 2.467102 10.019526 5.690472 15 C 5.704051 6.832745 3.156639 10.327847 6.706621 16 C 4.708195 6.396354 1.304223 8.880047 5.965772 17 C 5.992443 7.999190 2.304994 7.760225 7.312923 18 C 5.202789 7.317342 1.376159 6.856217 6.506619 19 C 8.147489 10.283118 6.471358 1.163318 8.997971 20 C 5.569562 7.799476 2.454855 5.389542 6.791118 21 C 6.456261 8.713638 3.724394 4.831521 7.641287 22 C 7.169006 9.423202 4.867726 3.508992 8.243078 23 C 7.100864 9.303333 5.075132 2.592301 8.073263 24 C 6.302584 8.450176 4.238819 3.509436 7.269211 25 C 5.486541 7.659485 2.858237 4.832346 6.587882 26 C 3.959601 4.231504 4.394711 11.254136 4.543502 27 C 4.289003 4.257680 5.157695 11.403998 4.594843 28 C 5.353815 4.782508 6.512635 12.713146 5.406110 29 C 6.054522 5.257258 7.186388 13.811066 6.098988 30 C 5.826232 5.231674 6.663281 13.696181 6.059609 31 C 4.848667 4.738727 5.331458 12.483467 5.332385 32 H 2.100572 2.150610 6.330421 9.538982 1.081648 33 H 3.230984 2.150300 6.102726 12.178309 3.146632 34 H 3.239368 4.986429 1.873636 8.084747 4.352718 35 H 5.084337 6.086390 3.317777 10.925054 6.119329 36 H 6.856164 8.890899 3.348953 7.721969 8.166002 37 H 6.818396 9.037446 4.065939 5.637459 8.033566 38 H 7.989316 10.229615 5.828165 3.489828 9.034566 39 H 6.575489 8.599409 4.881096 3.491045 7.414000 40 H 5.105417 7.156270 2.511322 5.648467 6.174165 41 H 4.074544 4.326780 4.903110 10.588659 4.388481 42 H 6.991872 5.963107 8.262731 14.809049 6.906802 43 H 6.631278 5.922505 7.425802 14.614669 6.844026 44 H 3.262284 3.968152 4.053130 10.891618 4.125010 45 H 2.526147 4.200785 2.744777 9.134472 3.761676 46 H 5.590166 6.851051 2.959525 9.580956 6.574128 47 H 6.616996 7.836561 3.473133 10.541916 7.684214 48 H 6.029470 6.810232 4.157804 11.271590 6.880556 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323892 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810790 3.913814 2.553485 1.532995 0.000000 16 C 5.413362 2.953078 2.505769 1.501871 2.481056 17 C 7.162042 4.732492 4.781464 3.914705 4.691987 18 C 6.617670 4.331324 4.226762 3.662040 4.345549 19 C 10.276605 8.882837 8.851084 8.889261 9.228538 20 C 7.318168 5.298784 5.225765 4.916219 5.464046 21 C 8.292580 6.322776 6.462309 6.129742 6.764066 22 C 9.163267 7.398755 7.523034 7.323993 7.872311 23 C 9.165380 7.597206 7.555395 7.514811 7.903337 24 C 8.293621 6.771899 6.533129 6.569728 6.831541 25 C 7.327819 5.581764 5.284443 5.209911 5.523917 26 C 3.187211 2.502790 1.520213 2.534749 3.001530 27 C 3.555860 3.558562 2.529320 3.631784 3.688254 28 C 4.184576 4.691408 3.804238 4.784255 4.697967 29 C 4.495107 5.048621 4.346950 5.135724 5.138536 30 C 4.203064 4.366668 3.844396 4.425733 4.666692 31 C 3.554309 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157677 6.595074 7.551894 33 H 1.080665 2.847929 3.525247 4.801868 5.820945 34 H 4.360293 2.662466 1.921360 2.473355 3.050388 35 H 4.864626 2.745435 2.170178 1.093068 2.158276 36 H 8.080575 5.685851 5.840302 4.953290 5.697781 37 H 8.532632 6.468017 6.753779 6.299233 7.052740 38 H 9.994875 8.253488 8.482992 8.258003 8.858137 39 H 8.549828 7.241501 6.880643 7.045292 7.165086 40 H 6.794026 5.116328 4.578774 4.582252 4.736410 41 H 3.860280 3.802167 2.722791 3.875185 3.838271 42 H 5.319192 6.093752 5.431267 6.189512 6.109929 43 H 4.867420 5.049420 4.694513 5.099548 5.380124 44 H 2.728882 1.090528 2.193458 2.811999 4.226495 45 H 3.310095 1.091126 2.181745 2.752681 4.187711 46 H 5.986666 4.210569 2.772101 2.166400 1.092386 47 H 6.772994 4.711738 3.507613 2.172392 1.092959 48 H 5.769034 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692904 0.000000 20 C 3.590444 2.535640 1.466783 4.226224 0.000000 21 C 4.716952 3.032219 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451260 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451290 2.424686 25 C 4.148506 3.760413 2.481900 3.717278 1.402952 26 C 3.850549 6.217453 5.715871 10.202886 6.705506 27 C 4.868911 7.214643 6.516517 10.420475 7.309294 28 C 6.129237 8.515843 7.875812 11.752679 8.693908 29 C 6.577104 8.976992 8.524246 12.810469 9.495458 30 C 5.864676 8.201585 7.933835 12.642359 9.045035 31 C 4.513857 6.829838 6.574510 11.406908 7.713146 32 H 6.755940 7.922134 7.025857 8.792125 7.098734 33 H 5.677227 7.564788 7.155647 11.189754 8.006919 34 H 2.414119 4.133190 3.109910 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611602 2.942187 37 H 4.824487 2.746925 2.727942 4.584454 2.163159 38 H 6.862468 5.077767 4.648322 2.672958 3.409025 39 H 6.175170 5.882376 4.631258 2.673435 3.409732 40 H 3.766759 4.026795 2.681293 4.593474 2.152925 41 H 4.889416 7.110836 6.237090 9.648541 6.840814 42 H 7.644919 10.048517 9.604234 13.825680 10.568111 43 H 6.509879 8.765167 8.638857 13.542564 9.826034 44 H 3.360261 5.081020 4.953752 9.799818 6.063664 45 H 2.558335 3.871789 3.485465 8.044571 4.414992 46 H 2.756293 4.798093 4.169253 8.518652 5.050776 47 H 2.703065 4.532847 4.421250 9.433378 5.597159 48 H 3.435157 5.726940 5.397136 10.189861 6.503149 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968306 9.000089 8.949855 7.850098 6.650129 27 C 8.627741 9.521512 9.269802 8.058646 6.990219 28 C 10.014041 10.905855 10.628786 9.396884 8.355511 29 C 10.780561 11.773503 11.623183 10.445110 9.320365 30 C 10.267458 11.363719 11.377371 10.291983 9.074175 31 C 8.911799 10.034675 10.111073 9.077001 7.824289 32 H 7.857773 8.289024 8.012365 7.262596 6.775676 33 H 9.011300 9.968465 10.027314 9.136198 8.088055 34 H 5.030842 5.921347 5.768618 4.661702 3.471575 35 H 6.797866 8.064042 8.383722 7.524547 6.151348 36 H 2.940022 4.261493 5.278809 5.290271 4.290408 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175342 8.952792 8.569351 7.307118 6.342400 42 H 11.859151 12.839648 12.659854 11.461986 10.360776 43 H 11.003037 12.152174 12.248667 11.208370 9.957005 44 H 7.009255 8.164453 8.485026 7.726645 6.497998 45 H 5.333797 6.431458 6.739754 6.042078 4.861287 46 H 6.415247 7.394211 7.256318 6.089856 4.862509 47 H 6.811415 7.960732 8.092707 7.110417 5.798600 48 H 7.818389 8.910806 8.889410 7.764955 6.488746 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510014 5.415662 6.192556 6.978525 7.052486 33 H 3.027617 3.504121 3.871783 3.856804 3.417809 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761654 4.047872 5.008921 5.062020 4.101706 36 H 7.271855 8.290299 9.587219 10.018904 9.199183 37 H 8.272486 9.073938 10.447275 11.099677 10.461621 38 H 9.975698 10.540539 11.925851 12.764754 12.310668 39 H 8.076095 8.098279 9.380659 10.521406 10.511089 40 H 5.840856 6.068455 7.411636 8.423099 8.265758 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958910 4.029721 45 H 3.453155 4.465318 5.684102 6.108456 5.413441 46 H 3.330107 3.685639 4.786440 5.491673 5.258174 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665144 3.207545 3.967098 4.283928 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367491 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428420 4.980543 4.932100 0.000000 35 H 2.821925 7.100081 4.716068 3.479358 0.000000 36 H 7.828971 8.726836 8.489344 5.173013 5.219205 37 H 9.082129 8.318459 9.186178 5.559764 6.815241 38 H 10.966861 9.037748 10.804981 6.943625 8.936745 39 H 9.374907 7.315687 9.416738 4.961809 8.060796 40 H 7.074139 6.428987 7.512128 2.703607 5.604226 41 H 3.371227 5.059672 4.087974 3.175955 4.531264 42 H 3.392060 7.736224 4.618915 6.934166 6.071243 43 H 2.137743 7.857229 3.942996 6.552919 4.572524 44 H 2.796425 5.163137 2.685922 3.641472 2.566118 45 H 4.096030 4.612442 3.793745 2.552436 3.055017 46 H 4.260372 7.308495 6.156639 2.616852 3.063773 47 H 4.433687 8.528815 6.746339 3.864066 2.517576 48 H 3.080087 7.765520 5.621148 3.718293 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324877 0.000000 38 H 4.727038 2.462672 0.000000 39 H 6.304070 4.963808 4.307660 0.000000 40 H 4.757198 4.302147 4.962720 2.477870 0.000000 41 H 8.186045 8.732864 9.992838 7.244912 5.378741 42 H 11.087037 12.184204 13.835370 11.496078 9.443900 43 H 9.714275 11.113964 13.068395 11.479279 9.188712 44 H 5.967027 7.011905 8.965492 8.253143 6.074432 45 H 4.770633 5.427599 7.243582 6.627021 4.574478 46 H 5.814316 6.861341 8.425340 6.309365 3.968361 47 H 5.432845 7.012129 8.900831 7.515769 5.117356 48 H 6.732160 8.111853 9.907822 8.018681 5.635091 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955478 4.508717 0.000000 45 H 4.539951 7.164071 6.067126 1.773242 0.000000 46 H 3.523953 6.455657 6.093241 4.759036 4.400001 47 H 4.917071 6.926144 6.014926 4.912510 4.844437 48 H 3.562909 5.188882 4.586889 4.420658 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970540801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426506270 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000013 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 3.55D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2770 367. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000301 -0.000003012 -0.000001870 2 9 -0.000000442 -0.000001563 -0.000000895 3 9 0.000002180 0.000002674 0.000001284 4 8 0.000000674 0.000000709 0.000000442 5 7 -0.000002064 0.000000744 0.000000959 6 7 -0.000002292 0.000001474 0.000001295 7 7 -0.000002699 0.000002249 0.000001965 8 7 0.000000377 -0.000000855 -0.000000694 9 7 0.000000092 0.000001889 0.000001176 10 6 -0.000002723 0.000002252 0.000002005 11 6 -0.000002433 0.000000976 0.000001168 12 6 -0.000001371 -0.000000322 0.000000017 13 6 0.000000017 -0.000000121 -0.000000157 14 6 0.000000796 -0.000001227 -0.000001003 15 6 0.000002282 -0.000001113 -0.000001173 16 6 0.000000515 -0.000001694 -0.000001057 17 6 -0.000000347 -0.000002592 -0.000001598 18 6 0.000000045 -0.000001424 -0.000000902 19 6 0.000000147 0.000001277 0.000000908 20 6 -0.000000001 -0.000000710 -0.000000522 21 6 -0.000000726 -0.000001126 -0.000000584 22 6 -0.000000779 -0.000000428 -0.000000140 23 6 0.000000094 0.000000618 0.000000373 24 6 0.000000783 0.000001067 0.000000468 25 6 0.000000724 0.000000406 0.000000084 26 6 0.000000499 0.000000195 0.000000016 27 6 0.000001177 0.000001291 0.000000636 28 6 0.000001425 0.000001668 0.000000788 29 6 0.000001164 0.000000927 0.000000345 30 6 0.000000451 -0.000000161 -0.000000150 31 6 0.000000150 -0.000000492 -0.000000336 32 1 -0.000002987 0.000003049 0.000002541 33 1 -0.000002280 0.000000757 0.000000886 34 1 0.000000569 0.000000459 0.000000169 35 1 0.000000357 -0.000001953 -0.000001328 36 1 -0.000000733 -0.000003181 -0.000001912 37 1 -0.000001314 -0.000001977 -0.000000986 38 1 -0.000001266 -0.000000782 -0.000000234 39 1 0.000001376 0.000001898 0.000000940 40 1 0.000001335 0.000000692 0.000000198 41 1 0.000001463 0.000001882 0.000000908 42 1 0.000001385 0.000001226 0.000000511 43 1 0.000000174 -0.000000747 -0.000000515 44 1 -0.000001851 -0.000001008 -0.000000285 45 1 -0.000001701 -0.000000661 -0.000000105 46 1 0.000002720 -0.000000406 -0.000000785 47 1 0.000002733 -0.000001900 -0.000001750 48 1 0.000002606 -0.000000922 -0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003181 RMS 0.000001352 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 0.000000033 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 17 66 DE= 9.55D-12 DEPred=-1.20D-11 R=-7.93D-01 Trust test=-7.93D-01 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00237 0.00289 0.00342 0.00461 0.00724 Eigenvalues --- 0.00871 0.00958 0.01492 0.01586 0.01656 Eigenvalues --- 0.01812 0.01898 0.02044 0.02065 0.02124 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02237 0.02242 0.02273 0.02289 0.02444 Eigenvalues --- 0.02488 0.02542 0.03193 0.03581 0.04699 Eigenvalues --- 0.04797 0.04896 0.05224 0.05518 0.05561 Eigenvalues --- 0.05638 0.06039 0.06442 0.06727 0.07275 Eigenvalues --- 0.07341 0.08457 0.08483 0.09373 0.12659 Eigenvalues --- 0.15254 0.15669 0.15737 0.15896 0.15985 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16015 Eigenvalues --- 0.16026 0.16085 0.16154 0.17028 0.18418 Eigenvalues --- 0.19312 0.20557 0.21154 0.22008 0.22090 Eigenvalues --- 0.22632 0.22960 0.23430 0.23685 0.23955 Eigenvalues --- 0.24344 0.24745 0.24917 0.24969 0.25044 Eigenvalues --- 0.25212 0.25589 0.25784 0.25974 0.27252 Eigenvalues --- 0.27849 0.29269 0.29736 0.30184 0.30550 Eigenvalues --- 0.31856 0.33474 0.34388 0.34467 0.34563 Eigenvalues --- 0.34617 0.34752 0.34914 0.34974 0.35300 Eigenvalues --- 0.35362 0.35387 0.35410 0.35429 0.35449 Eigenvalues --- 0.35677 0.35924 0.35977 0.36548 0.37073 Eigenvalues --- 0.40934 0.41425 0.42064 0.42229 0.42326 Eigenvalues --- 0.42864 0.43734 0.45379 0.46242 0.46528 Eigenvalues --- 0.46843 0.46954 0.47118 0.47319 0.47753 Eigenvalues --- 0.47914 0.48384 0.49590 0.50267 0.52256 Eigenvalues --- 0.52727 0.54126 0.54553 0.56030 0.59388 Eigenvalues --- 0.64007 0.67667 1.25828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.36947744D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37314684D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 -0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 -0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 -0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 -0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A61 2.09289 -0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 -0.00000 0.00000 -0.00000 -0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00001 -0.00001 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D9 3.06121 -0.00000 0.00000 -0.00000 -0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05365 0.00000 0.00000 0.00000 0.00000 -3.05365 D13 0.09598 0.00000 0.00000 0.00000 0.00000 0.09598 D14 -1.55612 -0.00000 0.00000 -0.00001 -0.00001 -1.55613 D15 2.58756 -0.00000 0.00000 -0.00002 -0.00002 2.58754 D16 0.53857 -0.00000 0.00000 -0.00002 -0.00002 0.53855 D17 1.47769 -0.00000 0.00000 -0.00002 -0.00002 1.47768 D18 -0.66181 -0.00000 0.00000 -0.00002 -0.00002 -0.66183 D19 -2.71080 -0.00000 0.00000 -0.00002 -0.00002 -2.71082 D20 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 -0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00878 D27 3.13441 0.00000 0.00000 0.00001 0.00001 3.13441 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 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0.03222 0.00000 0.00000 -0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000023 0.000004 NO Predicted change in Energy=-9.679997D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995621 7.983386 6.705346 2 9 0 -2.015821 10.796393 2.824373 3 9 0 2.461905 9.478491 0.052737 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083587 11.158336 5.096602 6 7 0 2.107068 10.873407 5.928142 7 7 0 2.704445 12.485581 4.457013 8 7 0 -0.529293 7.361552 6.476196 9 7 0 3.815249 4.266441 11.913519 10 6 0 3.051370 11.696181 5.506344 11 6 0 1.457804 12.111878 4.225240 12 6 0 -0.144641 10.403716 5.144055 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387742 8.321470 4.371862 15 6 0 -1.376300 7.099208 3.446649 16 6 0 -1.519538 7.873713 5.799363 17 6 0 -2.201486 7.296348 8.061288 18 6 0 -0.888086 7.035864 7.764222 19 6 0 3.016504 4.738426 11.211703 20 6 0 0.111994 6.451376 8.664037 21 6 0 -0.089777 6.418173 10.052226 22 6 0 0.857426 5.854163 10.892027 23 6 0 2.034943 5.317660 10.349718 24 6 0 2.252419 5.352692 8.965000 25 6 0 1.295660 5.915999 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202549 9.324513 2.032176 28 6 0 1.349007 9.801973 0.737666 29 6 0 0.392144 10.601094 0.127931 30 6 0 -0.751299 10.927089 0.851522 31 6 0 -0.895476 10.448479 2.144773 32 1 0 4.023664 11.731591 5.978947 33 1 0 0.798771 12.498481 3.461008 34 1 0 0.851649 7.943414 5.351500 35 1 0 -2.242824 8.955948 4.124739 36 1 0 -2.739600 7.103857 8.978920 37 1 0 -0.985787 6.852591 10.484247 38 1 0 0.697614 5.833793 11.965112 39 1 0 3.164679 4.936674 8.549749 40 1 0 1.455253 5.938350 7.061681 41 1 0 1.971918 8.707466 2.479581 42 1 0 0.541090 10.957475 -0.885619 43 1 0 -1.532121 11.548539 0.425908 44 1 0 -0.974359 11.057414 4.872950 45 1 0 -0.277745 10.078347 6.176999 46 1 0 -0.497673 6.482885 3.650285 47 1 0 -2.273080 6.493711 3.600654 48 1 0 -1.346263 7.412248 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892338 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622499 4.241476 4.795728 0.000000 5 N 5.413715 3.860098 5.492014 2.826805 0.000000 6 N 5.915548 5.161155 6.049139 3.047872 1.349132 7 N 7.603652 5.272550 5.338452 4.413815 2.190396 8 N 2.553814 5.229122 7.395236 2.727857 4.349739 9 N 9.344982 12.619596 13.025941 8.920142 10.071273 10 C 7.196427 5.803362 5.916710 3.989202 2.080706 11 C 6.559601 3.969760 5.035149 3.750532 1.344824 12 C 4.052619 3.006066 5.794104 2.422946 1.442306 13 C 4.016751 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900282 2.441551 3.831518 15 C 3.744740 3.803340 5.649021 2.946299 5.024929 16 C 1.735412 4.199872 7.172929 2.922787 4.249575 17 C 1.715008 6.301593 9.520811 4.941144 5.873331 18 C 2.541795 6.309950 8.755333 4.027016 5.291357 19 C 8.184294 11.505241 12.136652 7.887248 9.074463 20 C 3.980050 7.583432 9.425497 4.684663 5.985487 21 C 4.700577 8.667198 10.764126 5.997311 6.957308 22 C 6.075184 9.887782 11.541244 6.875767 7.859539 23 C 6.759743 10.151651 11.114074 6.677720 7.912889 24 C 6.290351 9.249813 9.823163 5.530463 7.073625 25 C 4.973048 7.935987 8.908634 4.401227 6.062583 26 C 5.254620 2.376095 3.627787 2.357451 2.959187 27 C 6.423533 3.626557 2.351142 2.646960 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848041 3.620392 2.355802 4.946215 5.047406 30 C 6.926011 2.346963 3.614025 4.796701 4.630442 31 C 5.593400 1.355755 4.073021 3.684327 3.624070 32 H 7.990436 6.877595 6.529588 4.707143 3.122692 33 H 6.731212 3.350273 4.847955 4.242461 2.133606 34 H 4.078724 4.769512 5.746849 0.978721 3.233341 35 H 2.858691 2.264889 6.244095 3.361105 4.106098 36 H 2.451174 7.213676 10.600532 6.002528 6.791756 37 H 4.426988 8.676878 11.295943 6.500958 7.200588 38 H 6.776863 10.749104 12.581781 7.894613 8.699204 39 H 7.115728 9.692978 9.660290 5.725938 7.413787 40 H 4.911154 7.321456 7.916517 3.567959 5.589985 41 H 6.561847 4.514926 2.593094 2.248155 3.693873 42 H 8.886861 4.508634 2.599507 5.991044 6.010126 43 H 7.367734 2.559751 4.514045 5.766747 5.367455 44 H 4.110088 2.312886 6.126611 3.364782 2.072522 45 H 3.472011 3.844034 6.735882 2.718547 2.046182 46 H 4.221925 4.646855 5.538511 2.603281 5.143156 47 H 3.518566 4.379711 6.626968 3.932861 5.938333 48 H 4.645932 3.475780 4.927474 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425369 6.386693 0.000000 9 N 9.077148 11.152921 7.617035 0.000000 10 C 1.321581 1.358163 5.705328 9.840550 0.000000 11 C 2.203459 1.321926 5.619693 11.234681 2.086501 12 C 2.430143 3.594925 3.343250 9.958540 3.466440 13 C 3.268895 4.341826 2.936434 9.933075 4.233641 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704054 6.832740 3.156643 10.327856 6.706621 16 C 4.708187 6.396348 1.304223 8.880048 5.965763 17 C 5.992437 7.999194 2.304994 7.760226 7.312918 18 C 5.202775 7.317331 1.376160 6.856218 6.506602 19 C 8.147459 10.283075 6.471359 1.163318 8.997927 20 C 5.569542 7.799454 2.454855 5.389543 6.791092 21 C 6.456262 8.713641 3.724396 4.831520 7.641284 22 C 7.169001 9.423195 4.867728 3.508992 8.243066 23 C 7.100836 9.303296 5.075133 2.592301 8.073223 24 C 6.302533 8.450111 4.238818 3.509436 7.269145 25 C 5.486491 7.659427 2.858236 4.832346 6.587820 26 C 3.959617 4.231509 4.394710 11.254136 4.543516 27 C 4.289030 4.257685 5.157694 11.404000 4.594866 28 C 5.353846 4.782521 6.512634 12.713149 5.406141 29 C 6.054549 5.257279 7.186387 13.811067 6.099019 30 C 5.826252 5.231695 6.663280 13.696180 6.059635 31 C 4.848682 4.738742 5.331458 12.483466 5.332403 32 H 2.100572 2.150610 6.330397 9.538923 1.081648 33 H 3.230984 2.150300 6.102716 12.178282 3.146632 34 H 3.239360 4.986406 1.873635 8.084748 4.352701 35 H 5.084336 6.086394 3.317776 10.925054 6.119330 36 H 6.856161 8.890907 3.348953 7.721971 8.166000 37 H 6.818417 9.037474 4.065944 5.637458 8.033587 38 H 7.989323 10.229624 5.828168 3.489828 9.034569 39 H 6.575421 8.599320 4.881094 3.491046 7.413911 40 H 5.105347 7.156187 2.511318 5.648467 6.174081 41 H 4.074572 4.326776 4.903108 10.588662 4.388500 42 H 6.991902 5.963131 8.262730 14.809051 6.906837 43 H 6.631296 5.922529 7.425801 14.614668 6.844051 44 H 3.262282 3.968157 4.053132 10.891614 4.125010 45 H 2.526141 4.200785 2.744772 9.134468 3.761672 46 H 5.590169 6.851039 2.959532 9.580968 6.574125 47 H 6.616996 7.836556 3.473137 10.541925 7.684212 48 H 6.029479 6.810231 4.157809 11.271600 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162052 4.732504 4.781469 3.914705 4.691981 18 C 6.617666 4.331329 4.226764 3.662041 4.345549 19 C 10.276576 8.882832 8.851084 8.889263 9.228547 20 C 7.318155 5.298785 5.225766 4.916220 5.464050 21 C 8.292590 6.322793 6.462320 6.129746 6.764066 22 C 9.163269 7.398767 7.523043 7.323997 7.872313 23 C 9.165355 7.597202 7.555395 7.514813 7.903344 24 C 8.293571 6.771880 6.533119 6.569728 6.831552 25 C 7.327773 5.581744 5.284432 5.209910 5.523928 26 C 3.187208 2.502791 1.520213 2.534748 3.001528 27 C 3.555852 3.558566 2.529320 3.631781 3.688248 28 C 4.184574 4.691411 3.804238 4.784252 4.697960 29 C 4.495113 5.048623 4.346950 5.135721 5.138530 30 C 4.203074 4.366668 3.844396 4.425732 4.666688 31 C 3.554316 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157680 6.595072 7.551895 33 H 1.080665 2.847931 3.525235 4.801865 5.820935 34 H 4.360272 2.662464 1.921359 2.473356 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080590 5.685866 5.840307 4.953290 5.697774 37 H 8.532667 6.468049 6.753798 6.299239 7.052737 38 H 9.994891 8.253509 8.483006 8.258007 8.858137 39 H 8.549757 7.241470 6.880625 7.045290 7.165101 40 H 6.793957 5.116292 4.578751 4.582249 4.736427 41 H 3.860266 3.802171 2.722792 3.875182 3.838265 42 H 5.319200 6.093755 5.431267 6.189510 6.109923 43 H 4.867435 5.049420 4.694513 5.099547 5.380122 44 H 2.728890 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187709 46 H 5.986653 4.210569 2.772100 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451260 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715873 10.202886 6.705507 27 C 4.868909 7.214644 6.516518 10.420477 7.309295 28 C 6.129235 8.515844 7.875813 11.752681 8.693909 29 C 6.577103 8.976994 8.524247 12.810470 9.495459 30 C 5.864676 8.201588 7.933836 12.642359 9.045035 31 C 4.513857 6.829842 6.574512 11.406907 7.713147 32 H 6.755929 7.922123 7.025835 8.792069 7.098700 33 H 5.677230 7.564806 7.155649 11.189730 8.006912 34 H 2.414119 4.133193 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648544 6.840815 42 H 7.644918 10.048519 9.604235 13.825681 10.568112 43 H 6.509880 8.765171 8.638858 13.542563 9.826035 44 H 3.360270 5.081039 4.953762 9.799815 6.063669 45 H 2.558333 3.871801 3.485469 8.044568 4.414994 46 H 2.756293 4.798088 4.169255 8.518663 5.050782 47 H 2.703063 4.532836 4.421248 9.433387 5.597161 48 H 3.435157 5.726935 5.397136 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968317 9.000098 8.949855 7.850089 6.650119 27 C 8.627753 9.521522 9.269803 8.058636 6.990209 28 C 10.014052 10.905866 10.628788 9.396876 8.355501 29 C 10.780571 11.773513 11.623184 10.445101 9.320355 30 C 10.267467 11.363728 11.377371 10.291974 9.074165 31 C 8.911809 10.034683 10.111073 9.076992 7.824280 32 H 7.857762 8.289004 8.012314 7.262519 6.775606 33 H 9.011316 9.968472 10.027294 9.136154 8.088014 34 H 5.030852 5.921355 5.768618 4.661693 3.471563 35 H 6.797868 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175354 8.952803 8.569354 7.307109 6.342389 42 H 11.859162 12.839658 12.659855 11.461978 10.360767 43 H 11.003046 12.152181 12.248666 11.208361 9.956996 44 H 7.009275 8.164468 8.485026 7.726630 6.497984 45 H 5.333816 6.431472 6.739752 6.042060 4.861268 46 H 6.415249 7.394215 7.256328 6.089871 4.862524 47 H 6.811409 7.960729 8.092714 7.110433 5.798616 48 H 7.818391 8.910810 8.889418 7.764966 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510032 5.415691 6.192595 6.978564 7.052516 33 H 3.027600 3.504093 3.871757 3.856790 3.417807 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761654 4.047870 5.008919 5.062019 4.101706 36 H 7.271859 8.290301 9.587221 10.018906 9.199186 37 H 8.272505 9.073957 10.447294 11.099696 10.461639 38 H 9.975712 10.540555 11.925867 12.764769 12.310682 39 H 8.076078 8.098261 9.380642 10.521389 10.511073 40 H 5.840835 6.068433 7.411615 8.423080 8.265741 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976415 4.906602 4.958908 4.029718 45 H 3.453155 4.465322 5.684105 6.108457 5.413439 46 H 3.330104 3.685631 4.786431 5.491666 5.258169 47 H 4.009353 4.749059 5.679861 6.002818 5.434002 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367512 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428419 4.980528 4.932077 0.000000 35 H 2.821925 7.100081 4.716076 3.479358 0.000000 36 H 7.828975 8.726827 8.489368 5.173017 5.219205 37 H 9.082147 8.318472 9.186217 5.559780 6.815247 38 H 10.966874 9.037744 10.805002 6.943637 8.936749 39 H 9.374891 7.315585 9.416672 4.961793 8.060792 40 H 7.074121 6.428896 7.512066 2.703579 5.604222 41 H 3.371227 5.059699 4.087941 3.175956 4.531262 42 H 3.392060 7.736268 4.618903 6.934166 6.071242 43 H 2.137743 7.857258 3.943004 6.552919 4.572525 44 H 2.796422 5.163137 2.685934 3.641471 2.566122 45 H 4.096028 4.612436 3.793750 2.552434 3.055010 46 H 4.260370 7.308493 6.156621 2.616858 3.063773 47 H 4.433686 8.528813 6.746334 3.864069 2.517577 48 H 3.080085 7.765529 5.621137 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304077 4.963808 4.307661 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732883 9.992855 7.244894 5.378716 42 H 11.087039 12.184222 13.835386 11.496062 9.443882 43 H 9.714279 11.113982 13.068408 11.479264 9.188696 44 H 5.967049 7.011941 8.965515 8.253117 6.074404 45 H 4.770647 5.427633 7.243605 6.626992 4.574443 46 H 5.814309 6.861339 8.425342 6.309385 3.968383 47 H 5.432831 7.012115 8.900824 7.515792 5.117382 48 H 6.732153 8.111852 9.907824 8.018695 5.635105 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955476 4.508713 0.000000 45 H 4.539956 7.164073 6.067123 1.773242 0.000000 46 H 3.523945 6.455650 6.093238 4.759040 4.400000 47 H 4.917064 6.926138 6.014925 4.912515 4.844433 48 H 3.562904 5.188875 4.586886 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970666353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426631984 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000013 -0.000007 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 3324. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2252 852. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2252 852. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000130 -0.000003060 -0.000001889 2 9 -0.000000481 -0.000001561 -0.000000945 3 9 0.000002171 0.000002701 0.000001288 4 8 0.000000641 0.000000808 0.000000179 5 7 -0.000002159 0.000000851 0.000000653 6 7 -0.000001998 0.000001324 0.000001509 7 7 -0.000002971 0.000002058 0.000001941 8 7 0.000000386 -0.000000905 -0.000000689 9 7 0.000000014 0.000001927 0.000001111 10 6 -0.000002690 0.000002336 0.000001980 11 6 -0.000002275 0.000001293 0.000001251 12 6 -0.000001520 -0.000000552 0.000000000 13 6 0.000000231 -0.000000095 -0.000000130 14 6 0.000000745 -0.000001353 -0.000000902 15 6 0.000002322 -0.000001033 -0.000001079 16 6 0.000000271 -0.000001626 -0.000001212 17 6 -0.000000439 -0.000002519 -0.000001643 18 6 -0.000000000 -0.000001461 -0.000000777 19 6 0.000000346 0.000001172 0.000001050 20 6 0.000000031 -0.000000721 -0.000000386 21 6 -0.000000731 -0.000001083 -0.000000698 22 6 -0.000000672 -0.000000448 -0.000000165 23 6 -0.000000132 0.000000721 0.000000368 24 6 0.000000768 0.000001045 0.000000401 25 6 0.000000730 0.000000363 0.000000101 26 6 0.000000512 0.000000219 0.000000104 27 6 0.000001292 0.000001295 0.000000527 28 6 0.000001355 0.000001652 0.000000876 29 6 0.000001181 0.000000933 0.000000350 30 6 0.000000547 -0.000000175 -0.000000240 31 6 0.000000051 -0.000000448 -0.000000318 32 1 -0.000003013 0.000003042 0.000002525 33 1 -0.000002273 0.000000707 0.000000958 34 1 0.000000557 0.000000379 0.000000303 35 1 0.000000342 -0.000001954 -0.000001335 36 1 -0.000000655 -0.000003193 -0.000001898 37 1 -0.000001304 -0.000001927 -0.000000991 38 1 -0.000001235 -0.000000760 -0.000000228 39 1 0.000001371 0.000001851 0.000000959 40 1 0.000001310 0.000000673 0.000000162 41 1 0.000001459 0.000001878 0.000000932 42 1 0.000001374 0.000001222 0.000000542 43 1 0.000000161 -0.000000753 -0.000000512 44 1 -0.000001826 -0.000000985 -0.000000351 45 1 -0.000001704 -0.000000587 -0.000000004 46 1 0.000002710 -0.000000410 -0.000000798 47 1 0.000002721 -0.000001927 -0.000001767 48 1 0.000002608 -0.000000917 -0.000001112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003193 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000052 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 17 67 DE= 9.09D-13 DEPred=-9.68D-12 R=-9.40D-02 Trust test=-9.40D-02 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00253 0.00296 0.00356 0.00506 0.00647 Eigenvalues --- 0.00878 0.00966 0.01509 0.01588 0.01655 Eigenvalues --- 0.01812 0.01899 0.02043 0.02065 0.02124 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02205 0.02216 0.02225 0.02234 Eigenvalues --- 0.02238 0.02241 0.02275 0.02290 0.02442 Eigenvalues --- 0.02491 0.02561 0.03194 0.03579 0.04700 Eigenvalues --- 0.04803 0.04911 0.05222 0.05514 0.05554 Eigenvalues --- 0.05638 0.06036 0.06453 0.06707 0.07193 Eigenvalues --- 0.07320 0.08445 0.08486 0.09381 0.12628 Eigenvalues --- 0.15103 0.15643 0.15740 0.15895 0.15986 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16015 Eigenvalues --- 0.16025 0.16091 0.16145 0.16958 0.18405 Eigenvalues --- 0.19264 0.20639 0.21130 0.22008 0.22131 Eigenvalues --- 0.22675 0.22962 0.23420 0.23681 0.23946 Eigenvalues --- 0.24353 0.24746 0.24917 0.24969 0.25048 Eigenvalues --- 0.25219 0.25586 0.25787 0.25970 0.27291 Eigenvalues --- 0.27851 0.29292 0.29744 0.30187 0.30536 Eigenvalues --- 0.31846 0.33484 0.34389 0.34468 0.34558 Eigenvalues --- 0.34620 0.34757 0.34906 0.34971 0.35300 Eigenvalues --- 0.35362 0.35387 0.35406 0.35432 0.35449 Eigenvalues --- 0.35677 0.35924 0.35974 0.36556 0.37055 Eigenvalues --- 0.41118 0.41431 0.42054 0.42227 0.42313 Eigenvalues --- 0.42870 0.43709 0.45379 0.46160 0.46500 Eigenvalues --- 0.46818 0.46903 0.47119 0.47291 0.47748 Eigenvalues --- 0.47933 0.48322 0.49599 0.50171 0.52243 Eigenvalues --- 0.52829 0.54142 0.54645 0.56023 0.59361 Eigenvalues --- 0.63891 0.67607 1.25884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-4.43250450D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53073675D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 -0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 -0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 -0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 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 0.000145 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.410269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995615 7.983400 6.705351 2 9 0 -2.015822 10.796381 2.824368 3 9 0 2.461924 9.478507 0.052751 4 8 0 1.049065 8.394234 4.505523 5 7 0 1.083577 11.158344 5.096597 6 7 0 2.107072 10.873416 5.928120 7 7 0 2.704412 12.485616 4.457004 8 7 0 -0.529293 7.361543 6.476195 9 7 0 3.815239 4.266414 11.913514 10 6 0 3.051359 11.696206 5.506321 11 6 0 1.457771 12.111901 4.225243 12 6 0 -0.144644 10.403712 5.144057 13 6 0 -0.084434 9.167516 4.203925 14 6 0 -1.387738 8.321463 4.371862 15 6 0 -1.376289 7.099200 3.446651 16 6 0 -1.519536 7.873709 5.799363 17 6 0 -2.201480 7.296363 8.061294 18 6 0 -0.888084 7.035866 7.764224 19 6 0 3.016496 4.738404 11.211700 20 6 0 0.111994 6.451373 8.664038 21 6 0 -0.089761 6.418202 10.052230 22 6 0 0.857440 5.854186 10.892030 23 6 0 2.034937 5.317644 10.349716 24 6 0 2.252397 5.352645 8.964994 25 6 0 1.295641 5.915958 8.134334 26 6 0 0.061841 9.644871 2.768034 27 6 0 1.202560 9.324519 2.032184 28 6 0 1.349021 9.801982 0.737675 29 6 0 0.392156 10.601098 0.127937 30 6 0 -0.751292 10.927085 0.851523 31 6 0 -0.895472 10.448473 2.144773 32 1 0 4.023659 11.731621 5.978910 33 1 0 0.798724 12.498506 3.461025 34 1 0 0.851651 7.943409 5.351502 35 1 0 -2.242821 8.955939 4.124735 36 1 0 -2.739592 7.103880 8.978929 37 1 0 -0.985755 6.852650 10.484253 38 1 0 0.697642 5.833841 11.965117 39 1 0 3.164642 4.936597 8.549740 40 1 0 1.455220 5.938286 7.061674 41 1 0 1.971930 8.707476 2.479592 42 1 0 0.541105 10.957482 -0.885612 43 1 0 -1.532116 11.548532 0.425906 44 1 0 -0.974368 11.057403 4.872954 45 1 0 -0.277742 10.078344 6.177002 46 1 0 -0.497662 6.482879 3.650291 47 1 0 -2.273069 6.493701 3.600652 48 1 0 -1.346248 7.412239 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892329 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622496 4.241476 4.795727 0.000000 5 N 5.413702 3.860092 5.492001 2.826812 0.000000 6 N 5.915547 5.161149 6.049103 3.047869 1.349132 7 N 7.603638 5.272534 5.338440 4.413834 2.190396 8 N 2.553814 5.229122 7.395238 2.727859 4.349751 9 N 9.344982 12.619600 13.025938 8.920143 10.071297 10 C 7.196423 5.803350 5.916675 3.989210 2.080706 11 C 6.559582 3.969747 5.035154 3.750553 1.344824 12 C 4.052603 3.006069 5.794100 2.422946 1.442306 13 C 4.016745 2.878652 4.879846 1.404900 2.474775 14 C 2.853897 2.985707 5.900285 2.441551 3.831519 15 C 3.744750 3.803339 5.649030 2.946297 5.024929 16 C 1.735412 4.199870 7.172932 2.922787 4.249577 17 C 1.715008 6.301586 9.520812 4.941141 5.873323 18 C 2.541795 6.309948 8.755333 4.027014 5.291361 19 C 8.184293 11.505244 12.136650 7.887248 9.074485 20 C 3.980050 7.583432 9.425496 4.684662 5.985498 21 C 4.700578 8.667188 10.764114 5.997299 6.957296 22 C 6.075185 9.887775 11.541232 6.875757 7.859534 23 C 6.759742 10.151653 11.114072 6.677720 7.912908 24 C 6.290349 9.249824 9.823172 5.530475 7.073668 25 C 4.973046 7.935997 8.908645 4.401241 6.062625 26 C 5.254616 2.376096 3.627787 2.357450 2.959180 27 C 6.423532 3.626557 2.351142 2.646959 3.573192 28 C 7.602385 4.082314 1.346221 4.033411 4.572787 29 C 7.848039 3.620391 2.355802 4.946215 5.047393 30 C 6.926007 2.346963 3.614024 4.796700 4.630430 31 C 5.593394 1.355755 4.073021 3.684327 3.624061 32 H 7.990438 6.877582 6.529541 4.707148 3.122692 33 H 6.731184 3.350257 4.847985 4.242487 2.133606 34 H 4.078721 4.769513 5.746848 0.978721 3.233353 35 H 2.858690 2.264886 6.244098 3.361105 4.106097 36 H 2.451175 7.213669 10.600532 6.002524 6.791745 37 H 4.426989 8.676859 11.295922 6.500937 7.200553 38 H 6.776865 10.749092 12.581763 7.894597 8.699186 39 H 7.115725 9.692995 9.660309 5.725959 7.413849 40 H 4.911150 7.321474 7.916541 3.567990 5.590049 41 H 6.561847 4.514926 2.593094 2.248154 3.693866 42 H 8.886859 4.508634 2.599507 5.991043 6.010112 43 H 7.367729 2.559751 4.514045 5.766746 5.367444 44 H 4.110063 2.312890 6.126612 3.364782 2.072521 45 H 3.471999 3.844041 6.735876 2.718545 2.046183 46 H 4.221934 4.646855 5.538522 2.603279 5.143160 47 H 3.518583 4.379709 6.626977 3.932860 5.938334 48 H 4.645942 3.475779 4.927482 3.337077 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425388 6.386713 0.000000 9 N 9.077183 11.152971 7.617035 0.000000 10 C 1.321581 1.358163 5.705351 9.840602 0.000000 11 C 2.203459 1.321926 5.619708 11.234716 2.086501 12 C 2.430144 3.594924 3.343253 9.958546 3.466441 13 C 3.268890 4.341831 2.936435 9.933076 4.233640 14 C 4.598707 5.838931 2.467102 10.019527 5.690472 15 C 5.704051 6.832745 3.156638 10.327846 6.706622 16 C 4.708196 6.396354 1.304223 8.880048 5.965772 17 C 5.992442 7.999190 2.304994 7.760226 7.312922 18 C 5.202790 7.317343 1.376159 6.856218 6.506620 19 C 8.147492 10.283122 6.471358 1.163318 8.997976 20 C 5.569564 7.799478 2.454855 5.389542 6.791120 21 C 6.456260 8.713637 3.724394 4.831521 7.641286 22 C 7.169006 9.423202 4.867725 3.508992 8.243078 23 C 7.100867 9.303336 5.075132 2.592301 8.073267 24 C 6.302589 8.450181 4.238819 3.509436 7.269218 25 C 5.486546 7.659490 2.858238 4.832346 6.587887 26 C 3.959600 4.231504 4.394711 11.254137 4.543501 27 C 4.289002 4.257680 5.157695 11.403999 4.594843 28 C 5.353814 4.782507 6.512635 12.713147 5.406109 29 C 6.054521 5.257257 7.186388 13.811066 6.098987 30 C 5.826231 5.231673 6.663281 13.696181 6.059608 31 C 4.848667 4.738726 5.331458 12.483468 5.332384 32 H 2.100572 2.150609 6.330423 9.538987 1.081648 33 H 3.230984 2.150300 6.102727 12.178312 3.146632 34 H 3.239369 4.986431 1.873636 8.084748 4.352719 35 H 5.084337 6.086389 3.317777 10.925054 6.119329 36 H 6.856164 8.890897 3.348953 7.721969 8.166001 37 H 6.818393 9.037442 4.065939 5.637459 8.033563 38 H 7.989314 10.229614 5.828165 3.489829 9.034564 39 H 6.575497 8.599417 4.881097 3.491045 7.414009 40 H 5.105425 7.156278 2.511322 5.648468 6.174174 41 H 4.074544 4.326780 4.903110 10.588659 4.388481 42 H 6.991871 5.963106 8.262731 14.809050 6.906801 43 H 6.631277 5.922503 7.425802 14.614670 6.844024 44 H 3.262284 3.968151 4.053130 10.891619 4.125009 45 H 2.526147 4.200785 2.744777 9.134473 3.761676 46 H 5.590167 6.851052 2.959525 9.580954 6.574129 47 H 6.616996 7.836561 3.473133 10.541915 7.684215 48 H 6.029470 6.810232 4.157804 11.271589 6.880557 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323892 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810790 3.913814 2.553485 1.532995 0.000000 16 C 5.413362 2.953078 2.505769 1.501871 2.481056 17 C 7.162041 4.732491 4.781464 3.914705 4.691987 18 C 6.617670 4.331324 4.226761 3.662040 4.345549 19 C 10.276608 8.882838 8.851085 8.889262 9.228537 20 C 7.318169 5.298784 5.225765 4.916219 5.464046 21 C 8.292578 6.322774 6.462308 6.129742 6.764066 22 C 9.163267 7.398754 7.523033 7.323993 7.872311 23 C 9.165382 7.597206 7.555395 7.514811 7.903336 24 C 8.293625 6.771901 6.533130 6.569728 6.831539 25 C 7.327823 5.581766 5.284444 5.209911 5.523916 26 C 3.187211 2.502790 1.520213 2.534749 3.001530 27 C 3.555860 3.558562 2.529320 3.631784 3.688255 28 C 4.184576 4.691408 3.804238 4.784255 4.697967 29 C 4.495106 5.048621 4.346950 5.135724 5.138536 30 C 4.203063 4.366668 3.844396 4.425733 4.666692 31 C 3.554308 3.092160 2.557097 3.118722 3.625425 32 H 3.131093 4.453658 5.157677 6.595075 7.551894 33 H 1.080665 2.847929 3.525247 4.801867 5.820944 34 H 4.360295 2.662467 1.921360 2.473355 3.050388 35 H 4.864626 2.745435 2.170178 1.093068 2.158276 36 H 8.080573 5.685850 5.840301 4.953290 5.697782 37 H 8.532629 6.468014 6.753777 6.299232 7.052740 38 H 9.994874 8.253486 8.482991 8.258002 8.858137 39 H 8.549835 7.241505 6.880645 7.045293 7.165084 40 H 6.794033 5.116332 4.578776 4.582253 4.736408 41 H 3.860281 3.802167 2.722791 3.875185 3.838271 42 H 5.319191 6.093752 5.431267 6.189512 6.109930 43 H 4.867419 5.049420 4.694513 5.099548 5.380124 44 H 2.728882 1.090528 2.193458 2.811999 4.226494 45 H 3.310095 1.091126 2.181745 2.752682 4.187711 46 H 5.986667 4.210569 2.772101 2.166400 1.092386 47 H 6.772994 4.711738 3.507613 2.172392 1.092959 48 H 5.769034 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032219 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451291 2.424686 25 C 4.148506 3.760413 2.481900 3.717278 1.402952 26 C 3.850549 6.217452 5.715871 10.202886 6.705506 27 C 4.868911 7.214643 6.516517 10.420476 7.309294 28 C 6.129237 8.515843 7.875812 11.752680 8.693908 29 C 6.577104 8.976992 8.524246 12.810470 9.495458 30 C 5.864676 8.201584 7.933835 12.642360 9.045034 31 C 4.513856 6.829838 6.574510 11.406908 7.713146 32 H 6.755941 7.922134 7.025858 8.792130 7.098736 33 H 5.677227 7.564787 7.155647 11.189757 8.006920 34 H 2.414119 4.133190 3.109910 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611602 2.942187 37 H 4.824487 2.746926 2.727942 4.584455 2.163159 38 H 6.862468 5.077767 4.648322 2.672958 3.409025 39 H 6.175170 5.882376 4.631258 2.673436 3.409732 40 H 3.766759 4.026794 2.681293 4.593474 2.152925 41 H 4.889416 7.110836 6.237090 9.648542 6.840814 42 H 7.644919 10.048517 9.604234 13.825680 10.568111 43 H 6.509879 8.765166 8.638857 13.542565 9.826034 44 H 3.360260 5.081018 4.953751 9.799818 6.063663 45 H 2.558335 3.871788 3.485464 8.044572 4.414992 46 H 2.756293 4.798094 4.169253 8.518650 5.050776 47 H 2.703066 4.532848 4.421250 9.433377 5.597159 48 H 3.435157 5.726940 5.397135 10.189860 6.503149 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968305 9.000088 8.949855 7.850099 6.650130 27 C 8.627741 9.521511 9.269802 8.058647 6.990220 28 C 10.014040 10.905854 10.628786 9.396886 8.355513 29 C 10.780560 11.773503 11.623183 10.445111 9.320366 30 C 10.267457 11.363719 11.377371 10.291984 9.074176 31 C 8.911798 10.034674 10.111073 9.077002 7.824290 32 H 7.857773 8.289025 8.012369 7.262603 6.775683 33 H 9.011298 9.968464 10.027316 9.136201 8.088058 34 H 5.030841 5.921346 5.768618 4.661703 3.471576 35 H 6.797866 8.064042 8.383722 7.524548 6.151348 36 H 2.940023 4.261494 5.278809 5.290271 4.290408 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150553 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175341 8.952791 8.569352 7.307120 6.342401 42 H 11.859150 12.839647 12.659854 11.461987 10.360777 43 H 11.003036 12.152173 12.248667 11.208371 9.957006 44 H 7.009253 8.164451 8.485026 7.726647 6.497999 45 H 5.333795 6.431457 6.739754 6.042080 4.861289 46 H 6.415247 7.394210 7.256317 6.089854 4.862508 47 H 6.811416 7.960732 8.092706 7.110416 5.798599 48 H 7.818389 8.910806 8.889409 7.764954 6.488744 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510014 5.415662 6.192555 6.978524 7.052485 33 H 3.027617 3.504121 3.871783 3.856803 3.417808 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761654 4.047872 5.008921 5.062020 4.101706 36 H 7.271855 8.290299 9.587219 10.018904 9.199182 37 H 8.272484 9.073936 10.447273 11.099675 10.461619 38 H 9.975697 10.540537 11.925850 12.764752 12.310667 39 H 8.076097 8.098281 9.380661 10.521408 10.511091 40 H 5.840858 6.068458 7.411639 8.423102 8.265760 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958910 4.029721 45 H 3.453155 4.465318 5.684102 6.108456 5.413441 46 H 3.330108 3.685640 4.786441 5.491674 5.258174 47 H 4.009355 4.749065 5.679867 6.002823 5.434005 48 H 2.665144 3.207545 3.967098 4.283928 3.886534 31 32 33 34 35 31 C 0.000000 32 H 6.367491 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428420 4.980545 4.932100 0.000000 35 H 2.821925 7.100081 4.716067 3.479358 0.000000 36 H 7.828970 8.726836 8.489342 5.173013 5.219205 37 H 9.082127 8.318456 9.186174 5.559762 6.815241 38 H 10.966860 9.037747 10.804979 6.943624 8.936745 39 H 9.374909 7.315697 9.416743 4.961811 8.060796 40 H 7.074141 6.428996 7.512134 2.703610 5.604226 41 H 3.371227 5.059672 4.087974 3.175955 4.531264 42 H 3.392060 7.736223 4.618915 6.934166 6.071243 43 H 2.137743 7.857227 3.942995 6.552919 4.572524 44 H 2.796425 5.163137 2.685922 3.641472 2.566117 45 H 4.096030 4.612442 3.793745 2.552436 3.055017 46 H 4.260373 7.308496 6.156639 2.616852 3.063773 47 H 4.433687 8.528816 6.746339 3.864065 2.517576 48 H 3.080087 7.765520 5.621148 3.718292 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324879 0.000000 38 H 4.727039 2.462672 0.000000 39 H 6.304070 4.963808 4.307661 0.000000 40 H 4.757197 4.302146 4.962720 2.477870 0.000000 41 H 8.186045 8.732862 9.992837 7.244915 5.378744 42 H 11.087037 12.184202 13.835369 11.496080 9.443902 43 H 9.714275 11.113962 13.068394 11.479281 9.188714 44 H 5.967025 7.011901 8.965489 8.253146 6.074435 45 H 4.770632 5.427595 7.243580 6.627024 4.574482 46 H 5.814316 6.861341 8.425339 6.309363 3.968359 47 H 5.432846 7.012131 8.900832 7.515766 5.117353 48 H 6.732161 8.111853 9.907822 8.018679 5.635090 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955478 4.508717 0.000000 45 H 4.539951 7.164071 6.067126 1.773242 0.000000 46 H 3.523954 6.455658 6.093242 4.759036 4.400001 47 H 4.917071 6.926144 6.014926 4.912510 4.844437 48 H 3.562909 5.188882 4.586890 4.420658 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970211235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426176691 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000013 0.000008 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1841. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2037 968. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1841. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1151. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000003004 -0.000001864 2 9 -0.000000429 -0.000001564 -0.000000908 3 9 0.000002202 0.000002668 0.000001269 4 8 0.000000674 0.000000717 0.000000430 5 7 -0.000002059 0.000000763 0.000000972 6 7 -0.000002297 0.000001499 0.000001266 7 7 -0.000002661 0.000002277 0.000001941 8 7 0.000000349 -0.000000845 -0.000000691 9 7 0.000000093 0.000001888 0.000001176 10 6 -0.000002730 0.000002206 0.000002048 11 6 -0.000002497 0.000000925 0.000001190 12 6 -0.000001347 -0.000000316 0.000000007 13 6 0.000000005 -0.000000094 -0.000000166 14 6 0.000000798 -0.000001223 -0.000001010 15 6 0.000002278 -0.000001106 -0.000001166 16 6 0.000000555 -0.000001729 -0.000001037 17 6 -0.000000346 -0.000002591 -0.000001608 18 6 0.000000068 -0.000001424 -0.000000930 19 6 0.000000086 0.000001314 0.000000855 20 6 0.000000004 -0.000000708 -0.000000521 21 6 -0.000000715 -0.000001133 -0.000000600 22 6 -0.000000714 -0.000000461 -0.000000149 23 6 0.000000085 0.000000623 0.000000371 24 6 0.000000780 0.000001064 0.000000526 25 6 0.000000724 0.000000404 0.000000101 26 6 0.000000503 0.000000185 0.000000009 27 6 0.000001167 0.000001289 0.000000651 28 6 0.000001402 0.000001670 0.000000813 29 6 0.000001171 0.000000930 0.000000330 30 6 0.000000448 -0.000000162 -0.000000137 31 6 0.000000145 -0.000000498 -0.000000323 32 1 -0.000002973 0.000003054 0.000002543 33 1 -0.000002282 0.000000770 0.000000877 34 1 0.000000574 0.000000448 0.000000173 35 1 0.000000357 -0.000001956 -0.000001328 36 1 -0.000000737 -0.000003181 -0.000001903 37 1 -0.000001320 -0.000001977 -0.000000981 38 1 -0.000001264 -0.000000785 -0.000000242 39 1 0.000001368 0.000001904 0.000000947 40 1 0.000001337 0.000000693 0.000000200 41 1 0.000001461 0.000001883 0.000000907 42 1 0.000001384 0.000001227 0.000000509 43 1 0.000000172 -0.000000745 -0.000000515 44 1 -0.000001849 -0.000001012 -0.000000281 45 1 -0.000001695 -0.000000653 -0.000000117 46 1 0.000002721 -0.000000406 -0.000000786 47 1 0.000002732 -0.000001904 -0.000001751 48 1 0.000002606 -0.000000924 -0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003181 RMS 0.000001353 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 0.000000037 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 17 68 DE= 4.55D-12 DEPred=-1.41D-11 R=-3.22D-01 Trust test=-3.22D-01 RLast= 7.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00238 0.00288 0.00341 0.00460 0.00725 Eigenvalues --- 0.00871 0.00958 0.01498 0.01589 0.01657 Eigenvalues --- 0.01812 0.01898 0.02044 0.02065 0.02124 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02237 0.02242 0.02276 0.02290 0.02444 Eigenvalues --- 0.02489 0.02544 0.03193 0.03580 0.04699 Eigenvalues --- 0.04797 0.04898 0.05224 0.05519 0.05562 Eigenvalues --- 0.05638 0.06040 0.06446 0.06730 0.07271 Eigenvalues --- 0.07347 0.08456 0.08485 0.09373 0.12663 Eigenvalues --- 0.15262 0.15653 0.15737 0.15897 0.15986 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16015 Eigenvalues --- 0.16026 0.16086 0.16156 0.17047 0.18428 Eigenvalues --- 0.19314 0.20557 0.21140 0.22007 0.22084 Eigenvalues --- 0.22628 0.22958 0.23430 0.23686 0.23957 Eigenvalues --- 0.24348 0.24745 0.24918 0.24969 0.25047 Eigenvalues --- 0.25213 0.25590 0.25783 0.25973 0.27270 Eigenvalues --- 0.27853 0.29307 0.29734 0.30179 0.30554 Eigenvalues --- 0.31843 0.33475 0.34388 0.34469 0.34564 Eigenvalues --- 0.34619 0.34752 0.34914 0.34976 0.35300 Eigenvalues --- 0.35363 0.35387 0.35408 0.35430 0.35449 Eigenvalues --- 0.35678 0.35924 0.35978 0.36553 0.37076 Eigenvalues --- 0.41087 0.41417 0.42063 0.42248 0.42343 Eigenvalues --- 0.42863 0.43722 0.45379 0.46194 0.46519 Eigenvalues --- 0.46845 0.46936 0.47115 0.47316 0.47755 Eigenvalues --- 0.47924 0.48419 0.49594 0.50272 0.52255 Eigenvalues --- 0.52810 0.54134 0.54558 0.56033 0.59385 Eigenvalues --- 0.64004 0.67666 1.25872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.94625419D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38153567D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 0.00000 0.00000 -0.00000 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2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A61 2.09289 -0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 -0.00000 0.00000 -0.00000 -0.00000 2.07060 A73 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 -0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000025 0.000004 NO Predicted change in Energy=-1.168319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995621 7.983386 6.705346 2 9 0 -2.015820 10.796394 2.824373 3 9 0 2.461905 9.478490 0.052737 4 8 0 1.049062 8.394236 4.505519 5 7 0 1.083587 11.158336 5.096602 6 7 0 2.107068 10.873407 5.928142 7 7 0 2.704445 12.485581 4.457013 8 7 0 -0.529293 7.361552 6.476196 9 7 0 3.815249 4.266440 11.913519 10 6 0 3.051370 11.696181 5.506345 11 6 0 1.457804 12.111877 4.225239 12 6 0 -0.144641 10.403716 5.144055 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387742 8.321470 4.371862 15 6 0 -1.376300 7.099208 3.446649 16 6 0 -1.519538 7.873713 5.799363 17 6 0 -2.201486 7.296348 8.061288 18 6 0 -0.888086 7.035864 7.764222 19 6 0 3.016504 4.738426 11.211703 20 6 0 0.111994 6.451376 8.664037 21 6 0 -0.089777 6.418173 10.052226 22 6 0 0.857426 5.854163 10.892027 23 6 0 2.034943 5.317660 10.349718 24 6 0 2.252419 5.352692 8.965000 25 6 0 1.295660 5.915999 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202549 9.324513 2.032176 28 6 0 1.349007 9.801973 0.737666 29 6 0 0.392144 10.601094 0.127931 30 6 0 -0.751299 10.927089 0.851522 31 6 0 -0.895476 10.448480 2.144773 32 1 0 4.023664 11.731592 5.978947 33 1 0 0.798771 12.498480 3.461008 34 1 0 0.851649 7.943414 5.351500 35 1 0 -2.242824 8.955948 4.124739 36 1 0 -2.739600 7.103857 8.978920 37 1 0 -0.985787 6.852591 10.484246 38 1 0 0.697614 5.833793 11.965112 39 1 0 3.164679 4.936674 8.549749 40 1 0 1.455254 5.938350 7.061681 41 1 0 1.971918 8.707466 2.479581 42 1 0 0.541090 10.957476 -0.885619 43 1 0 -1.532121 11.548540 0.425908 44 1 0 -0.974359 11.057414 4.872951 45 1 0 -0.277745 10.078347 6.177000 46 1 0 -0.497673 6.482885 3.650285 47 1 0 -2.273080 6.493711 3.600654 48 1 0 -1.346263 7.412248 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892338 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622499 4.241476 4.795728 0.000000 5 N 5.413715 3.860098 5.492014 2.826805 0.000000 6 N 5.915548 5.161155 6.049140 3.047873 1.349132 7 N 7.603652 5.272549 5.338452 4.413815 2.190396 8 N 2.553814 5.229122 7.395236 2.727857 4.349740 9 N 9.344982 12.619597 13.025942 8.920143 10.071274 10 C 7.196427 5.803362 5.916710 3.989203 2.080706 11 C 6.559601 3.969760 5.035149 3.750532 1.344824 12 C 4.052618 3.006066 5.794104 2.422946 1.442306 13 C 4.016751 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900281 2.441551 3.831518 15 C 3.744740 3.803340 5.649021 2.946299 5.024929 16 C 1.735412 4.199872 7.172929 2.922787 4.249575 17 C 1.715008 6.301593 9.520811 4.941144 5.873331 18 C 2.541795 6.309950 8.755333 4.027016 5.291357 19 C 8.184294 11.505241 12.136652 7.887248 9.074463 20 C 3.980050 7.583432 9.425497 4.684663 5.985487 21 C 4.700577 8.667198 10.764126 5.997311 6.957308 22 C 6.075184 9.887782 11.541244 6.875768 7.859539 23 C 6.759743 10.151652 11.114074 6.677720 7.912889 24 C 6.290351 9.249813 9.823163 5.530463 7.073625 25 C 4.973048 7.935987 8.908634 4.401227 6.062583 26 C 5.254620 2.376095 3.627787 2.357451 2.959187 27 C 6.423533 3.626557 2.351142 2.646960 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848041 3.620392 2.355802 4.946215 5.047406 30 C 6.926011 2.346963 3.614025 4.796701 4.630442 31 C 5.593400 1.355755 4.073021 3.684327 3.624070 32 H 7.990436 6.877595 6.529589 4.707143 3.122692 33 H 6.731212 3.350272 4.847954 4.242461 2.133606 34 H 4.078724 4.769512 5.746849 0.978721 3.233341 35 H 2.858691 2.264889 6.244095 3.361105 4.106098 36 H 2.451174 7.213676 10.600532 6.002528 6.791756 37 H 4.426988 8.676878 11.295943 6.500958 7.200588 38 H 6.776863 10.749104 12.581781 7.894613 8.699205 39 H 7.115728 9.692978 9.660290 5.725938 7.413788 40 H 4.911154 7.321457 7.916517 3.567959 5.589985 41 H 6.561846 4.514926 2.593094 2.248155 3.693873 42 H 8.886860 4.508634 2.599507 5.991044 6.010126 43 H 7.367734 2.559751 4.514045 5.766747 5.367455 44 H 4.110088 2.312886 6.126612 3.364782 2.072522 45 H 3.472011 3.844034 6.735882 2.718546 2.046182 46 H 4.221925 4.646855 5.538511 2.603281 5.143156 47 H 3.518566 4.379712 6.626968 3.932861 5.938333 48 H 4.645932 3.475780 4.927474 3.337082 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425369 6.386693 0.000000 9 N 9.077149 11.152921 7.617036 0.000000 10 C 1.321581 1.358163 5.705328 9.840551 0.000000 11 C 2.203459 1.321926 5.619693 11.234681 2.086501 12 C 2.430143 3.594925 3.343250 9.958540 3.466440 13 C 3.268895 4.341826 2.936434 9.933075 4.233641 14 C 4.598705 5.838927 2.467103 10.019529 5.690470 15 C 5.704055 6.832740 3.156643 10.327857 6.706621 16 C 4.708187 6.396348 1.304223 8.880048 5.965763 17 C 5.992437 7.999194 2.304994 7.760226 7.312918 18 C 5.202775 7.317331 1.376160 6.856218 6.506603 19 C 8.147459 10.283076 6.471359 1.163318 8.997927 20 C 5.569542 7.799454 2.454855 5.389543 6.791092 21 C 6.456262 8.713641 3.724396 4.831521 7.641284 22 C 7.169001 9.423195 4.867728 3.508992 8.243066 23 C 7.100836 9.303296 5.075133 2.592301 8.073223 24 C 6.302534 8.450112 4.238818 3.509437 7.269145 25 C 5.486491 7.659427 2.858236 4.832347 6.587820 26 C 3.959618 4.231509 4.394710 11.254137 4.543516 27 C 4.289030 4.257685 5.157694 11.404000 4.594866 28 C 5.353846 4.782521 6.512634 12.713149 5.406141 29 C 6.054550 5.257279 7.186387 13.811067 6.099019 30 C 5.826252 5.231695 6.663280 13.696181 6.059635 31 C 4.848682 4.738742 5.331458 12.483467 5.332403 32 H 2.100572 2.150610 6.330397 9.538924 1.081648 33 H 3.230984 2.150300 6.102716 12.178282 3.146632 34 H 3.239360 4.986406 1.873635 8.084748 4.352701 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856161 8.890907 3.348953 7.721971 8.165999 37 H 6.818417 9.037475 4.065944 5.637458 8.033587 38 H 7.989323 10.229624 5.828168 3.489828 9.034569 39 H 6.575421 8.599320 4.881094 3.491046 7.413911 40 H 5.105347 7.156188 2.511318 5.648468 6.174082 41 H 4.074573 4.326776 4.903108 10.588662 4.388500 42 H 6.991902 5.963131 8.262730 14.809051 6.906837 43 H 6.631296 5.922529 7.425801 14.614669 6.844051 44 H 3.262282 3.968157 4.053132 10.891614 4.125010 45 H 2.526140 4.200785 2.744772 9.134468 3.761672 46 H 5.590169 6.851039 2.959532 9.580968 6.574125 47 H 6.616996 7.836556 3.473137 10.541925 7.684212 48 H 6.029480 6.810231 4.157809 11.271601 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162052 4.732504 4.781469 3.914705 4.691981 18 C 6.617666 4.331329 4.226764 3.662041 4.345549 19 C 10.276576 8.882832 8.851084 8.889264 9.228547 20 C 7.318155 5.298785 5.225766 4.916220 5.464050 21 C 8.292590 6.322793 6.462320 6.129746 6.764066 22 C 9.163269 7.398767 7.523043 7.323997 7.872313 23 C 9.165355 7.597202 7.555395 7.514813 7.903344 24 C 8.293571 6.771880 6.533120 6.569728 6.831552 25 C 7.327773 5.581744 5.284432 5.209910 5.523928 26 C 3.187207 2.502791 1.520213 2.534748 3.001528 27 C 3.555852 3.558566 2.529320 3.631781 3.688248 28 C 4.184574 4.691412 3.804238 4.784252 4.697960 29 C 4.495112 5.048623 4.346950 5.135721 5.138530 30 C 4.203074 4.366668 3.844396 4.425732 4.666689 31 C 3.554316 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157680 6.595072 7.551895 33 H 1.080665 2.847931 3.525234 4.801865 5.820934 34 H 4.360272 2.662464 1.921359 2.473356 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080590 5.685865 5.840307 4.953290 5.697774 37 H 8.532667 6.468049 6.753798 6.299239 7.052737 38 H 9.994892 8.253509 8.483006 8.258007 8.858137 39 H 8.549757 7.241471 6.880626 7.045290 7.165101 40 H 6.793957 5.116292 4.578751 4.582249 4.736427 41 H 3.860266 3.802171 2.722792 3.875182 3.838264 42 H 5.319199 6.093755 5.431267 6.189510 6.109923 43 H 4.867435 5.049420 4.694513 5.099547 5.380122 44 H 2.728890 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187709 46 H 5.986653 4.210569 2.772100 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233669 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715873 10.202886 6.705507 27 C 4.868909 7.214644 6.516518 10.420477 7.309295 28 C 6.129235 8.515844 7.875813 11.752681 8.693909 29 C 6.577103 8.976994 8.524247 12.810471 9.495459 30 C 5.864676 8.201588 7.933836 12.642359 9.045035 31 C 4.513858 6.829842 6.574512 11.406907 7.713147 32 H 6.755929 7.922123 7.025835 8.792070 7.098700 33 H 5.677229 7.564806 7.155649 11.189730 8.006912 34 H 2.414119 4.133192 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611605 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648544 6.840815 42 H 7.644918 10.048518 9.604235 13.825681 10.568112 43 H 6.509880 8.765171 8.638859 13.542564 9.826035 44 H 3.360270 5.081039 4.953762 9.799815 6.063669 45 H 2.558333 3.871801 3.485469 8.044568 4.414993 46 H 2.756293 4.798088 4.169255 8.518663 5.050782 47 H 2.703063 4.532836 4.421248 9.433387 5.597161 48 H 3.435157 5.726935 5.397137 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968317 9.000098 8.949855 7.850089 6.650119 27 C 8.627753 9.521523 9.269803 8.058637 6.990209 28 C 10.014052 10.905866 10.628788 9.396876 8.355502 29 C 10.780571 11.773513 11.623184 10.445101 9.320355 30 C 10.267468 11.363728 11.377371 10.291975 9.074166 31 C 8.911809 10.034683 10.111073 9.076992 7.824280 32 H 7.857762 8.289004 8.012315 7.262519 6.775607 33 H 9.011316 9.968472 10.027294 9.136154 8.088014 34 H 5.030852 5.921355 5.768619 4.661693 3.471563 35 H 6.797868 8.064044 8.383722 7.524546 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175354 8.952803 8.569354 7.307109 6.342389 42 H 11.859162 12.839658 12.659855 11.461978 10.360767 43 H 11.003046 12.152182 12.248666 11.208361 9.956996 44 H 7.009275 8.164468 8.485026 7.726630 6.497983 45 H 5.333815 6.431472 6.739752 6.042060 4.861268 46 H 6.415249 7.394215 7.256328 6.089871 4.862524 47 H 6.811409 7.960729 8.092714 7.110433 5.798616 48 H 7.818391 8.910810 8.889418 7.764966 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510032 5.415692 6.192596 6.978564 7.052516 33 H 3.027600 3.504093 3.871757 3.856789 3.417807 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761654 4.047870 5.008919 5.062019 4.101706 36 H 7.271859 8.290301 9.587221 10.018906 9.199186 37 H 8.272505 9.073957 10.447294 11.099696 10.461639 38 H 9.975713 10.540555 11.925867 12.764769 12.310682 39 H 8.076078 8.098261 9.380642 10.521389 10.511073 40 H 5.840836 6.068433 7.411616 8.423080 8.265741 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976415 4.906602 4.958908 4.029718 45 H 3.453155 4.465322 5.684105 6.108457 5.413439 46 H 3.330104 3.685631 4.786431 5.491666 5.258169 47 H 4.009354 4.749059 5.679860 6.002818 5.434002 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367512 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428419 4.980528 4.932077 0.000000 35 H 2.821925 7.100081 4.716075 3.479358 0.000000 36 H 7.828975 8.726827 8.489368 5.173017 5.219205 37 H 9.082147 8.318472 9.186218 5.559780 6.815247 38 H 10.966874 9.037744 10.805002 6.943637 8.936749 39 H 9.374891 7.315585 9.416672 4.961793 8.060792 40 H 7.074121 6.428896 7.512065 2.703580 5.604222 41 H 3.371227 5.059700 4.087941 3.175956 4.531262 42 H 3.392060 7.736268 4.618902 6.934166 6.071242 43 H 2.137743 7.857258 3.943004 6.552919 4.572525 44 H 2.796423 5.163137 2.685934 3.641471 2.566122 45 H 4.096028 4.612436 3.793750 2.552434 3.055010 46 H 4.260370 7.308493 6.156620 2.616858 3.063773 47 H 4.433687 8.528813 6.746334 3.864069 2.517577 48 H 3.080085 7.765530 5.621137 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304077 4.963808 4.307661 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732883 9.992855 7.244894 5.378716 42 H 11.087039 12.184222 13.835386 11.496062 9.443882 43 H 9.714279 11.113982 13.068408 11.479264 9.188696 44 H 5.967048 7.011940 8.965515 8.253117 6.074404 45 H 4.770647 5.427633 7.243605 6.626992 4.574442 46 H 5.814310 6.861339 8.425342 6.309385 3.968383 47 H 5.432831 7.012115 8.900824 7.515792 5.117382 48 H 6.732153 8.111852 9.907824 8.018695 5.635106 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955477 4.508713 0.000000 45 H 4.539956 7.164073 6.067123 1.773242 0.000000 46 H 3.523944 6.455649 6.093238 4.759040 4.400000 47 H 4.917064 6.926138 6.014925 4.912515 4.844433 48 H 3.562904 5.188875 4.586886 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970472165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426437797 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000014 -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 3.55D-15 for 1466. 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 1466. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1610 1394. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000181 -0.000003050 -0.000001913 2 9 -0.000000455 -0.000001567 -0.000000953 3 9 0.000002187 0.000002695 0.000001271 4 8 0.000000614 0.000000809 0.000000180 5 7 -0.000002021 0.000000916 0.000000656 6 7 -0.000002069 0.000001381 0.000001408 7 7 -0.000002974 0.000002197 0.000001784 8 7 0.000000306 -0.000000895 -0.000000634 9 7 0.000000050 0.000001906 0.000001142 10 6 -0.000002718 0.000002149 0.000002177 11 6 -0.000002420 0.000001166 0.000001301 12 6 -0.000001487 -0.000000529 0.000000006 13 6 0.000000257 -0.000000054 -0.000000156 14 6 0.000000734 -0.000001359 -0.000000911 15 6 0.000002338 -0.000001024 -0.000001073 16 6 0.000000356 -0.000001652 -0.000001179 17 6 -0.000000413 -0.000002531 -0.000001620 18 6 0.000000065 -0.000001451 -0.000000878 19 6 0.000000183 0.000001267 0.000000908 20 6 0.000000021 -0.000000722 -0.000000391 21 6 -0.000000717 -0.000001091 -0.000000692 22 6 -0.000000571 -0.000000501 -0.000000189 23 6 -0.000000089 0.000000698 0.000000423 24 6 0.000000752 0.000001050 0.000000484 25 6 0.000000743 0.000000352 0.000000119 26 6 0.000000506 0.000000221 0.000000097 27 6 0.000001260 0.000001302 0.000000554 28 6 0.000001357 0.000001634 0.000000906 29 6 0.000001181 0.000000945 0.000000321 30 6 0.000000528 -0.000000170 -0.000000225 31 6 0.000000063 -0.000000476 -0.000000275 32 1 -0.000002965 0.000003070 0.000002527 33 1 -0.000002235 0.000000707 0.000000968 34 1 0.000000571 0.000000370 0.000000309 35 1 0.000000336 -0.000001955 -0.000001337 36 1 -0.000000665 -0.000003202 -0.000001881 37 1 -0.000001323 -0.000001930 -0.000000990 38 1 -0.000001250 -0.000000764 -0.000000252 39 1 0.000001356 0.000001873 0.000000959 40 1 0.000001309 0.000000686 0.000000163 41 1 0.000001456 0.000001882 0.000000922 42 1 0.000001374 0.000001223 0.000000536 43 1 0.000000160 -0.000000749 -0.000000517 44 1 -0.000001823 -0.000000992 -0.000000355 45 1 -0.000001709 -0.000000577 -0.000000023 46 1 0.000002700 -0.000000406 -0.000000801 47 1 0.000002714 -0.000001935 -0.000001768 48 1 0.000002607 -0.000000920 -0.000001109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003202 RMS 0.000001353 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 0.000000041 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 17 69 DE= -1.86D-11 DEPred=-1.17D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00250 0.00295 0.00348 0.00479 0.00672 Eigenvalues --- 0.00876 0.00962 0.01506 0.01589 0.01655 Eigenvalues --- 0.01812 0.01898 0.02043 0.02064 0.02124 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02277 0.02290 0.02443 Eigenvalues --- 0.02491 0.02556 0.03195 0.03579 0.04700 Eigenvalues --- 0.04805 0.04899 0.05223 0.05518 0.05556 Eigenvalues --- 0.05638 0.06040 0.06450 0.06710 0.07228 Eigenvalues --- 0.07324 0.08454 0.08488 0.09381 0.12636 Eigenvalues --- 0.15121 0.15671 0.15745 0.15897 0.15987 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16015 Eigenvalues --- 0.16027 0.16092 0.16147 0.16964 0.18407 Eigenvalues --- 0.19295 0.20599 0.21142 0.22010 0.22122 Eigenvalues --- 0.22660 0.22959 0.23418 0.23687 0.23951 Eigenvalues --- 0.24357 0.24745 0.24917 0.24969 0.25050 Eigenvalues --- 0.25212 0.25589 0.25790 0.25971 0.27307 Eigenvalues --- 0.27868 0.29335 0.29740 0.30191 0.30538 Eigenvalues --- 0.31865 0.33492 0.34394 0.34468 0.34566 Eigenvalues --- 0.34619 0.34755 0.34902 0.34975 0.35301 Eigenvalues --- 0.35362 0.35387 0.35410 0.35431 0.35449 Eigenvalues --- 0.35678 0.35923 0.35976 0.36557 0.37070 Eigenvalues --- 0.41092 0.41460 0.42051 0.42249 0.42326 Eigenvalues --- 0.42875 0.43710 0.45379 0.46245 0.46504 Eigenvalues --- 0.46836 0.46946 0.47130 0.47297 0.47760 Eigenvalues --- 0.47982 0.48363 0.49600 0.50240 0.52257 Eigenvalues --- 0.52815 0.54152 0.54677 0.56036 0.59433 Eigenvalues --- 0.63918 0.67599 1.25890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.28809443D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50248662D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 -0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 -0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000019 0.000004 NO Predicted change in Energy=-7.467217D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995617 7.983397 6.705350 2 9 0 -2.015821 10.796384 2.824369 3 9 0 2.461920 9.478502 0.052748 4 8 0 1.049064 8.394234 4.505522 5 7 0 1.083580 11.158343 5.096597 6 7 0 2.107073 10.873414 5.928122 7 7 0 2.704418 12.485609 4.457003 8 7 0 -0.529293 7.361545 6.476196 9 7 0 3.815241 4.266419 11.913515 10 6 0 3.051363 11.696200 5.506322 11 6 0 1.457777 12.111897 4.225241 12 6 0 -0.144642 10.403713 5.144056 13 6 0 -0.084434 9.167517 4.203925 14 6 0 -1.387739 8.321465 4.371863 15 6 0 -1.376292 7.099203 3.446651 16 6 0 -1.519537 7.873711 5.799364 17 6 0 -2.201482 7.296359 8.061293 18 6 0 -0.888085 7.035865 7.764224 19 6 0 3.016497 4.738408 11.211701 20 6 0 0.111994 6.451374 8.664038 21 6 0 -0.089767 6.418192 10.052229 22 6 0 0.857435 5.854177 10.892029 23 6 0 2.034938 5.317647 10.349717 24 6 0 2.252403 5.352658 8.964996 25 6 0 1.295646 5.915970 8.134336 26 6 0 0.061840 9.644872 2.768034 27 6 0 1.202558 9.324517 2.032183 28 6 0 1.349019 9.801979 0.737674 29 6 0 0.392154 10.601096 0.127936 30 6 0 -0.751293 10.927086 0.851523 31 6 0 -0.895473 10.448475 2.144773 32 1 0 4.023663 11.731615 5.978912 33 1 0 0.798731 12.498503 3.461022 34 1 0 0.851651 7.943410 5.351502 35 1 0 -2.242822 8.955942 4.124737 36 1 0 -2.739594 7.103874 8.978927 37 1 0 -0.985765 6.852631 10.484252 38 1 0 0.697633 5.833825 11.965116 39 1 0 3.164653 4.936619 8.549743 40 1 0 1.455230 5.938305 7.061677 41 1 0 1.971927 8.707473 2.479590 42 1 0 0.541103 10.957480 -0.885613 43 1 0 -1.532116 11.548533 0.425906 44 1 0 -0.974366 11.057406 4.872953 45 1 0 -0.277742 10.078346 6.177002 46 1 0 -0.497665 6.482881 3.650290 47 1 0 -2.273072 6.493704 3.600654 48 1 0 -1.346252 7.412242 2.399758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892332 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622497 4.241476 4.795727 0.000000 5 N 5.413706 3.860093 5.492003 2.826811 0.000000 6 N 5.915550 5.161150 6.049108 3.047870 1.349132 7 N 7.603643 5.272535 5.338441 4.413831 2.190396 8 N 2.553814 5.229123 7.395238 2.727859 4.349750 9 N 9.344982 12.619600 13.025938 8.920143 10.071294 10 C 7.196426 5.803352 5.916679 3.989209 2.080706 11 C 6.559587 3.969748 5.035153 3.750550 1.344824 12 C 4.052608 3.006068 5.794101 2.422946 1.442306 13 C 4.016747 2.878652 4.879846 1.404900 2.474775 14 C 2.853897 2.985707 5.900285 2.441551 3.831519 15 C 3.744747 3.803339 5.649028 2.946297 5.024929 16 C 1.735412 4.199871 7.172932 2.922787 4.249577 17 C 1.715008 6.301588 9.520812 4.941142 5.873327 18 C 2.541795 6.309949 8.755333 4.027015 5.291362 19 C 8.184294 11.505243 12.136650 7.887248 9.074482 20 C 3.980050 7.583432 9.425496 4.684662 5.985497 21 C 4.700578 8.667192 10.764117 5.997303 6.957303 22 C 6.075184 9.887778 11.541235 6.875761 7.859539 23 C 6.759742 10.151653 11.114072 6.677720 7.912906 24 C 6.290349 9.249821 9.823169 5.530471 7.073658 25 C 4.973046 7.935994 8.908641 4.401237 6.062615 26 C 5.254617 2.376096 3.627787 2.357450 2.959181 27 C 6.423532 3.626557 2.351142 2.646959 3.573193 28 C 7.602385 4.082313 1.346221 4.033411 4.572789 29 C 7.848040 3.620392 2.355802 4.946214 5.047395 30 C 6.926008 2.346963 3.614025 4.796700 4.630431 31 C 5.593396 1.355755 4.073021 3.684327 3.624063 32 H 7.990440 6.877584 6.529546 4.707146 3.122692 33 H 6.731191 3.350259 4.847982 4.242484 2.133606 34 H 4.078722 4.769513 5.746848 0.978721 3.233352 35 H 2.858690 2.264887 6.244098 3.361105 4.106097 36 H 2.451175 7.213672 10.600532 6.002525 6.791749 37 H 4.426989 8.676866 11.295928 6.500944 7.200567 38 H 6.776864 10.749097 12.581768 7.894602 8.699196 39 H 7.115726 9.692990 9.660303 5.725953 7.413833 40 H 4.911151 7.321469 7.916533 3.567980 5.590032 41 H 6.561847 4.514926 2.593094 2.248154 3.693867 42 H 8.886860 4.508634 2.599507 5.991043 6.010114 43 H 7.367731 2.559751 4.514045 5.766746 5.367445 44 H 4.110069 2.312889 6.126612 3.364782 2.072521 45 H 3.472004 3.844040 6.735877 2.718546 2.046183 46 H 4.221932 4.646854 5.538519 2.603279 5.143159 47 H 3.518578 4.379709 6.626975 3.932860 5.938334 48 H 4.645939 3.475779 4.927481 3.337078 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425385 6.386710 0.000000 9 N 9.077178 11.152963 7.617035 0.000000 10 C 1.321581 1.358163 5.705347 9.840594 0.000000 11 C 2.203459 1.321926 5.619706 11.234711 2.086501 12 C 2.430144 3.594924 3.343253 9.958545 3.466440 13 C 3.268890 4.341829 2.936435 9.933076 4.233639 14 C 4.598706 5.838930 2.467103 10.019527 5.690471 15 C 5.704052 6.832744 3.156640 10.327849 6.706621 16 C 4.708195 6.396354 1.304223 8.880048 5.965771 17 C 5.992444 7.999193 2.304994 7.760226 7.312925 18 C 5.202790 7.317342 1.376159 6.856218 6.506619 19 C 8.147488 10.283115 6.471358 1.163318 8.997968 20 C 5.569562 7.799475 2.454855 5.389542 6.791117 21 C 6.456266 8.713644 3.724394 4.831521 7.641292 22 C 7.169010 9.423206 4.867726 3.508992 8.243082 23 C 7.100863 9.303331 5.075132 2.592301 8.073261 24 C 6.302577 8.450167 4.238819 3.509436 7.269202 25 C 5.486533 7.659476 2.858237 4.832346 6.587873 26 C 3.959602 4.231504 4.394711 11.254137 4.543503 27 C 4.289006 4.257680 5.157695 11.403999 4.594845 28 C 5.353818 4.782508 6.512635 12.713147 5.406113 29 C 6.054524 5.257259 7.186388 13.811066 6.098990 30 C 5.826233 5.231675 6.663281 13.696181 6.059611 31 C 4.848668 4.738728 5.331458 12.483467 5.332386 32 H 2.100572 2.150610 6.330419 9.538978 1.081648 33 H 3.230984 2.150299 6.102725 12.178308 3.146632 34 H 3.239367 4.986426 1.873636 8.084748 4.352716 35 H 5.084337 6.086389 3.317777 10.925054 6.119329 36 H 6.856167 8.890902 3.348953 7.721970 8.166005 37 H 6.818406 9.037457 4.065940 5.637459 8.033577 38 H 7.989323 10.229623 5.828166 3.489829 9.034574 39 H 6.575477 8.599394 4.881096 3.491045 7.413986 40 H 5.105404 7.156255 2.511321 5.648468 6.174150 41 H 4.074548 4.326779 4.903110 10.588659 4.388483 42 H 6.991875 5.963108 8.262731 14.809050 6.906805 43 H 6.631279 5.922506 7.425802 14.614670 6.844027 44 H 3.262284 3.968152 4.053130 10.891618 4.125010 45 H 2.526147 4.200785 2.744777 9.134472 3.761676 46 H 5.590167 6.851049 2.959527 9.580958 6.574128 47 H 6.616996 7.836560 3.473134 10.541917 7.684214 48 H 6.029471 6.810231 4.157805 11.271592 6.880557 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323890 1.554237 0.000000 14 C 4.741924 2.545060 1.562885 0.000000 15 C 5.810788 3.913814 2.553485 1.532995 0.000000 16 C 5.413362 2.953079 2.505769 1.501871 2.481056 17 C 7.162045 4.732495 4.781465 3.914705 4.691985 18 C 6.617671 4.331326 4.226762 3.662040 4.345549 19 C 10.276603 8.882837 8.851084 8.889262 9.228540 20 C 7.318168 5.298785 5.225766 4.916219 5.464046 21 C 8.292585 6.322781 6.462312 6.129743 6.764066 22 C 9.163271 7.398759 7.523036 7.323994 7.872311 23 C 9.165378 7.597206 7.555395 7.514811 7.903338 24 C 8.293614 6.771895 6.533127 6.569728 6.831543 25 C 7.327812 5.581760 5.284440 5.209911 5.523919 26 C 3.187210 2.502790 1.520213 2.534749 3.001529 27 C 3.555859 3.558563 2.529320 3.631783 3.688253 28 C 4.184576 4.691409 3.804238 4.784255 4.697966 29 C 4.495106 5.048621 4.346950 5.135723 5.138535 30 C 4.203064 4.366668 3.844396 4.425733 4.666691 31 C 3.554308 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157677 6.595074 7.551894 33 H 1.080665 2.847929 3.525245 4.801867 5.820943 34 H 4.360291 2.662466 1.921360 2.473355 3.050389 35 H 4.864626 2.745434 2.170178 1.093068 2.158276 36 H 8.080579 5.685855 5.840303 4.953290 5.697779 37 H 8.532643 6.468026 6.753784 6.299235 7.052739 38 H 9.994883 8.253494 8.482996 8.258004 8.858137 39 H 8.549816 7.241495 6.880639 7.045292 7.165088 40 H 6.794013 5.116320 4.578768 4.582251 4.736414 41 H 3.860279 3.802168 2.722792 3.875185 3.838270 42 H 5.319192 6.093753 5.431267 6.189512 6.109928 43 H 4.867421 5.049420 4.694513 5.099548 5.380123 44 H 2.728883 1.090528 2.193458 2.812000 4.226494 45 H 3.310095 1.091126 2.181745 2.752681 4.187711 46 H 5.986664 4.210569 2.772101 2.166400 1.092386 47 H 6.772993 4.711738 3.507613 2.172392 1.092959 48 H 5.769032 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032218 2.500760 3.716843 1.403169 22 C 5.971913 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217454 5.715871 10.202886 6.705506 27 C 4.868911 7.214643 6.516518 10.420476 7.309294 28 C 6.129236 8.515843 7.875813 11.752680 8.693908 29 C 6.577104 8.976993 8.524247 12.810470 9.495459 30 C 5.864676 8.201586 7.933835 12.642360 9.045035 31 C 4.513857 6.829839 6.574510 11.406908 7.713146 32 H 6.755940 7.922135 7.025857 8.792121 7.098733 33 H 5.677228 7.564792 7.155648 11.189753 8.006919 34 H 2.414119 4.133191 3.109911 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824488 2.746924 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409026 39 H 6.175170 5.882377 4.631258 2.673436 3.409732 40 H 3.766758 4.026796 2.681293 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648542 6.840814 42 H 7.644919 10.048518 9.604234 13.825680 10.568111 43 H 6.509879 8.765168 8.638857 13.542564 9.826034 44 H 3.360263 5.081024 4.953754 9.799818 6.063665 45 H 2.558336 3.871793 3.485467 8.044572 4.414994 46 H 2.756293 4.798092 4.169253 8.518654 5.050777 47 H 2.703065 4.532844 4.421249 9.433379 5.597159 48 H 3.435157 5.726938 5.397136 10.189863 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968309 9.000091 8.949855 7.850096 6.650126 27 C 8.627744 9.521515 9.269802 8.058643 6.990216 28 C 10.014043 10.905858 10.628786 9.396882 8.355509 29 C 10.780563 11.773506 11.623183 10.445107 9.320362 30 C 10.267460 11.363722 11.377371 10.291981 9.074172 31 C 8.911802 10.034677 10.111073 9.076999 7.824287 32 H 7.857778 8.289028 8.012362 7.262586 6.775666 33 H 9.011305 9.968469 10.027313 9.136191 8.088048 34 H 5.030845 5.921349 5.768618 4.661700 3.471572 35 H 6.797866 8.064043 8.383722 7.524547 6.151347 36 H 2.940021 4.261493 5.278809 5.290272 4.290409 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175345 8.952794 8.569352 7.307116 6.342397 42 H 11.859154 12.839651 12.659854 11.461984 10.360774 43 H 11.003039 12.152176 12.248667 11.208368 9.957002 44 H 7.009260 8.164457 8.485027 7.726642 6.497995 45 H 5.333802 6.431462 6.739754 6.042074 4.861283 46 H 6.415247 7.394211 7.256320 6.089859 4.862512 47 H 6.811413 7.960730 8.092708 7.110420 5.798603 48 H 7.818389 8.910807 8.889411 7.764957 6.488747 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510016 5.415665 6.192560 6.978528 7.052488 33 H 3.027615 3.504118 3.871780 3.856801 3.417808 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761654 4.047872 5.008921 5.062020 4.101706 36 H 7.271856 8.290300 9.587220 10.018905 9.199184 37 H 8.272491 9.073943 10.447279 11.099682 10.461626 38 H 9.975702 10.540543 11.925855 12.764758 12.310672 39 H 8.076091 8.098274 9.380654 10.521401 10.511085 40 H 5.840851 6.068450 7.411631 8.423095 8.265754 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958910 4.029720 45 H 3.453155 4.465318 5.684102 6.108456 5.413440 46 H 3.330106 3.685637 4.786438 5.491672 5.258173 47 H 4.009355 4.749063 5.679866 6.002822 5.434004 48 H 2.665143 3.207544 3.967097 4.283927 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367493 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980542 4.932097 0.000000 35 H 2.821925 7.100081 4.716068 3.479358 0.000000 36 H 7.828972 8.726839 8.489349 5.173014 5.219205 37 H 9.082134 8.318469 9.186188 5.559768 6.815243 38 H 10.966865 9.037756 10.804988 6.943628 8.936746 39 H 9.374903 7.315670 9.416727 4.961805 8.060795 40 H 7.074135 6.428971 7.512117 2.703600 5.604225 41 H 3.371227 5.059675 4.087971 3.175955 4.531264 42 H 3.392060 7.736228 4.618913 6.934166 6.071243 43 H 2.137743 7.857231 3.942996 6.552919 4.572525 44 H 2.796424 5.163137 2.685923 3.641472 2.566117 45 H 4.096030 4.612442 3.793745 2.552436 3.055016 46 H 4.260372 7.308495 6.156636 2.616853 3.063773 47 H 4.433687 8.528815 6.746338 3.864066 2.517577 48 H 3.080086 7.765521 5.621146 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757200 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732868 9.992842 7.244908 5.378735 42 H 11.087038 12.184208 13.835374 11.496074 9.443896 43 H 9.714276 11.113969 13.068399 11.479275 9.188708 44 H 5.967032 7.011914 8.965498 8.253138 6.074425 45 H 4.770637 5.427608 7.243589 6.627015 4.574470 46 H 5.814314 6.861340 8.425340 6.309369 3.968366 47 H 5.432842 7.012126 8.900829 7.515773 5.117361 48 H 6.732158 8.111853 9.907822 8.018684 5.635094 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955478 4.508716 0.000000 45 H 4.539952 7.164071 6.067125 1.773242 0.000000 46 H 3.523952 6.455656 6.093240 4.759036 4.400001 47 H 4.917070 6.926143 6.014926 4.912510 4.844437 48 H 3.562908 5.188881 4.586888 4.420658 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970057870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426023352 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000009 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2770 367. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000256 -0.000003021 -0.000001876 2 9 -0.000000479 -0.000001556 -0.000000891 3 9 0.000002141 0.000002687 0.000001308 4 8 0.000000654 0.000000730 0.000000432 5 7 -0.000002120 0.000000587 0.000000973 6 7 -0.000002299 0.000001495 0.000001289 7 7 -0.000002646 0.000002192 0.000002039 8 7 0.000000441 -0.000000872 -0.000000709 9 7 0.000000096 0.000001887 0.000001183 10 6 -0.000002718 0.000002336 0.000001924 11 6 -0.000002354 0.000001074 0.000001195 12 6 -0.000001380 -0.000000305 0.000000046 13 6 0.000000067 -0.000000145 -0.000000120 14 6 0.000000775 -0.000001240 -0.000000992 15 6 0.000002283 -0.000001129 -0.000001183 16 6 0.000000436 -0.000001656 -0.000001079 17 6 -0.000000396 -0.000002588 -0.000001577 18 6 0.000000006 -0.000001408 -0.000000924 19 6 0.000000070 0.000001323 0.000000834 20 6 0.000000013 -0.000000721 -0.000000484 21 6 -0.000000727 -0.000001128 -0.000000547 22 6 -0.000000729 -0.000000452 -0.000000150 23 6 0.000000114 0.000000607 0.000000382 24 6 0.000000794 0.000001051 0.000000535 25 6 0.000000764 0.000000385 0.000000075 26 6 0.000000502 0.000000206 0.000000015 27 6 0.000001170 0.000001295 0.000000625 28 6 0.000001489 0.000001652 0.000000747 29 6 0.000001132 0.000000929 0.000000373 30 6 0.000000452 -0.000000160 -0.000000163 31 6 0.000000184 -0.000000490 -0.000000364 32 1 -0.000003024 0.000003037 0.000002527 33 1 -0.000002319 0.000000754 0.000000852 34 1 0.000000556 0.000000475 0.000000156 35 1 0.000000364 -0.000001960 -0.000001328 36 1 -0.000000724 -0.000003181 -0.000001916 37 1 -0.000001312 -0.000001966 -0.000000993 38 1 -0.000001265 -0.000000776 -0.000000240 39 1 0.000001364 0.000001899 0.000000942 40 1 0.000001328 0.000000692 0.000000188 41 1 0.000001468 0.000001879 0.000000917 42 1 0.000001390 0.000001225 0.000000508 43 1 0.000000178 -0.000000748 -0.000000513 44 1 -0.000001842 -0.000001012 -0.000000280 45 1 -0.000001703 -0.000000657 -0.000000102 46 1 0.000002720 -0.000000408 -0.000000786 47 1 0.000002736 -0.000001895 -0.000001750 48 1 0.000002605 -0.000000920 -0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003181 RMS 0.000001352 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 0.000000027 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 17 70 DE= 5.00D-12 DEPred=-7.47D-12 R=-6.70D-01 Trust test=-6.70D-01 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00236 0.00289 0.00342 0.00460 0.00726 Eigenvalues --- 0.00871 0.00958 0.01498 0.01588 0.01656 Eigenvalues --- 0.01812 0.01898 0.02044 0.02065 0.02124 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02237 0.02242 0.02276 0.02290 0.02444 Eigenvalues --- 0.02489 0.02546 0.03195 0.03580 0.04699 Eigenvalues --- 0.04802 0.04893 0.05225 0.05523 0.05562 Eigenvalues --- 0.05638 0.06044 0.06446 0.06727 0.07276 Eigenvalues --- 0.07341 0.08458 0.08481 0.09377 0.12660 Eigenvalues --- 0.15242 0.15672 0.15745 0.15898 0.15987 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16015 Eigenvalues --- 0.16028 0.16090 0.16153 0.17022 0.18420 Eigenvalues --- 0.19325 0.20575 0.21168 0.22010 0.22093 Eigenvalues --- 0.22630 0.22958 0.23436 0.23685 0.23957 Eigenvalues --- 0.24352 0.24744 0.24919 0.24969 0.25049 Eigenvalues --- 0.25221 0.25591 0.25786 0.25978 0.27297 Eigenvalues --- 0.27891 0.29347 0.29737 0.30190 0.30552 Eigenvalues --- 0.31864 0.33489 0.34392 0.34469 0.34567 Eigenvalues --- 0.34618 0.34753 0.34916 0.34975 0.35301 Eigenvalues --- 0.35363 0.35387 0.35412 0.35431 0.35449 Eigenvalues --- 0.35678 0.35924 0.35988 0.36555 0.37071 Eigenvalues --- 0.41086 0.41433 0.42081 0.42239 0.42337 Eigenvalues --- 0.42864 0.43744 0.45379 0.46235 0.46520 Eigenvalues --- 0.46848 0.46937 0.47130 0.47315 0.47762 Eigenvalues --- 0.47968 0.48400 0.49594 0.50309 0.52258 Eigenvalues --- 0.52804 0.54143 0.54596 0.56039 0.59393 Eigenvalues --- 0.64001 0.67667 1.25896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.42353745D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36073531D-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 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -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 0.000105 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.032902D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983386 6.705346 2 9 0 -2.015821 10.796393 2.824373 3 9 0 2.461905 9.478490 0.052738 4 8 0 1.049061 8.394235 4.505519 5 7 0 1.083587 11.158336 5.096602 6 7 0 2.107069 10.873407 5.928141 7 7 0 2.704445 12.485582 4.457012 8 7 0 -0.529293 7.361552 6.476196 9 7 0 3.815249 4.266440 11.913518 10 6 0 3.051371 11.696181 5.506343 11 6 0 1.457803 12.111878 4.225240 12 6 0 -0.144641 10.403716 5.144055 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387742 8.321470 4.371862 15 6 0 -1.376300 7.099208 3.446650 16 6 0 -1.519538 7.873713 5.799364 17 6 0 -2.201486 7.296347 8.061288 18 6 0 -0.888086 7.035864 7.764222 19 6 0 3.016504 4.738426 11.211703 20 6 0 0.111994 6.451376 8.664037 21 6 0 -0.089778 6.418172 10.052226 22 6 0 0.857426 5.854162 10.892027 23 6 0 2.034943 5.317660 10.349718 24 6 0 2.252419 5.352692 8.964999 25 6 0 1.295660 5.915999 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202550 9.324513 2.032177 28 6 0 1.349008 9.801973 0.737667 29 6 0 0.392144 10.601094 0.127931 30 6 0 -0.751299 10.927089 0.851522 31 6 0 -0.895476 10.448479 2.144773 32 1 0 4.023665 11.731591 5.978945 33 1 0 0.798770 12.498481 3.461009 34 1 0 0.851649 7.943414 5.351500 35 1 0 -2.242824 8.955949 4.124739 36 1 0 -2.739600 7.103857 8.978920 37 1 0 -0.985787 6.852590 10.484247 38 1 0 0.697614 5.833792 11.965112 39 1 0 3.164680 4.936675 8.549749 40 1 0 1.455254 5.938351 7.061681 41 1 0 1.971918 8.707466 2.479582 42 1 0 0.541091 10.957475 -0.885619 43 1 0 -1.532121 11.548539 0.425907 44 1 0 -0.974359 11.057414 4.872950 45 1 0 -0.277745 10.078347 6.177000 46 1 0 -0.497673 6.482885 3.650285 47 1 0 -2.273080 6.493711 3.600655 48 1 0 -1.346263 7.412249 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892339 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622499 4.241476 4.795727 0.000000 5 N 5.413715 3.860098 5.492013 2.826805 0.000000 6 N 5.915549 5.161155 6.049138 3.047872 1.349132 7 N 7.603653 5.272549 5.338451 4.413815 2.190396 8 N 2.553814 5.229122 7.395236 2.727857 4.349740 9 N 9.344983 12.619597 13.025941 8.920142 10.071274 10 C 7.196428 5.803362 5.916708 3.989202 2.080706 11 C 6.559602 3.969760 5.035149 3.750533 1.344824 12 C 4.052619 3.006066 5.794104 2.422946 1.442306 13 C 4.016751 2.878652 4.879846 1.404901 2.474774 14 C 2.853896 2.985708 5.900282 2.441551 3.831518 15 C 3.744740 3.803340 5.649021 2.946299 5.024929 16 C 1.735412 4.199872 7.172929 2.922787 4.249575 17 C 1.715008 6.301593 9.520811 4.941144 5.873332 18 C 2.541795 6.309951 8.755333 4.027016 5.291358 19 C 8.184294 11.505241 12.136651 7.887248 9.074463 20 C 3.980050 7.583432 9.425496 4.684663 5.985487 21 C 4.700577 8.667198 10.764126 5.997311 6.957309 22 C 6.075184 9.887782 11.541244 6.875767 7.859540 23 C 6.759743 10.151652 11.114073 6.677720 7.912889 24 C 6.290351 9.249813 9.823162 5.530463 7.073625 25 C 4.973048 7.935987 8.908633 4.401226 6.062583 26 C 5.254621 2.376095 3.627787 2.357450 2.959187 27 C 6.423533 3.626557 2.351142 2.646960 3.573201 28 C 7.602386 4.082314 1.346221 4.033411 4.572799 29 C 7.848041 3.620392 2.355802 4.946215 5.047406 30 C 6.926011 2.346963 3.614025 4.796701 4.630441 31 C 5.593401 1.355755 4.073021 3.684327 3.624070 32 H 7.990437 6.877594 6.529586 4.707143 3.122692 33 H 6.731212 3.350273 4.847956 4.242462 2.133606 34 H 4.078724 4.769512 5.746848 0.978721 3.233341 35 H 2.858691 2.264889 6.244096 3.361105 4.106098 36 H 2.451174 7.213677 10.600532 6.002528 6.791756 37 H 4.426988 8.676879 11.295943 6.500959 7.200589 38 H 6.776863 10.749105 12.581781 7.894613 8.699205 39 H 7.115728 9.692978 9.660289 5.725937 7.413787 40 H 4.911154 7.321456 7.916516 3.567958 5.589984 41 H 6.561847 4.514926 2.593094 2.248155 3.693872 42 H 8.886861 4.508634 2.599507 5.991043 6.010126 43 H 7.367734 2.559751 4.514045 5.766747 5.367455 44 H 4.110089 2.312887 6.126611 3.364782 2.072522 45 H 3.472012 3.844035 6.735882 2.718547 2.046182 46 H 4.221925 4.646854 5.538511 2.603281 5.143157 47 H 3.518566 4.379711 6.626968 3.932861 5.938333 48 H 4.645932 3.475779 4.927474 3.337082 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425369 6.386693 0.000000 9 N 9.077149 11.152922 7.617035 0.000000 10 C 1.321581 1.358163 5.705329 9.840551 0.000000 11 C 2.203458 1.321926 5.619694 11.234682 2.086501 12 C 2.430143 3.594925 3.343250 9.958540 3.466440 13 C 3.268895 4.341826 2.936434 9.933075 4.233641 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704054 6.832740 3.156644 10.327857 6.706621 16 C 4.708187 6.396349 1.304223 8.880048 5.965763 17 C 5.992438 7.999195 2.304994 7.760226 7.312919 18 C 5.202776 7.317331 1.376160 6.856218 6.506603 19 C 8.147460 10.283076 6.471359 1.163318 8.997928 20 C 5.569543 7.799455 2.454855 5.389543 6.791093 21 C 6.456263 8.713642 3.724396 4.831521 7.641285 22 C 7.169002 9.423196 4.867728 3.508992 8.243068 23 C 7.100836 9.303297 5.075133 2.592301 8.073224 24 C 6.302533 8.450112 4.238818 3.509436 7.269145 25 C 5.486491 7.659427 2.858236 4.832347 6.587820 26 C 3.959617 4.231508 4.394710 11.254136 4.543515 27 C 4.289028 4.257684 5.157693 11.403999 4.594865 28 C 5.353845 4.782520 6.512633 12.713148 5.406139 29 C 6.054548 5.257278 7.186387 13.811066 6.099018 30 C 5.826252 5.231694 6.663280 13.696180 6.059633 31 C 4.848682 4.738741 5.331458 12.483466 5.332402 32 H 2.100572 2.150610 6.330397 9.538925 1.081648 33 H 3.230984 2.150299 6.102717 12.178283 3.146632 34 H 3.239360 4.986406 1.873635 8.084748 4.352702 35 H 5.084336 6.086394 3.317776 10.925054 6.119330 36 H 6.856162 8.890908 3.348953 7.721971 8.166001 37 H 6.818418 9.037476 4.065944 5.637458 8.033588 38 H 7.989324 10.229626 5.828168 3.489828 9.034571 39 H 6.575421 8.599320 4.881094 3.491046 7.413911 40 H 5.105346 7.156187 2.511318 5.648467 6.174081 41 H 4.074571 4.326775 4.903108 10.588661 4.388499 42 H 6.991901 5.963130 8.262730 14.809050 6.906835 43 H 6.631295 5.922528 7.425801 14.614668 6.844050 44 H 3.262282 3.968157 4.053132 10.891615 4.125010 45 H 2.526141 4.200785 2.744772 9.134469 3.761672 46 H 5.590169 6.851039 2.959532 9.580968 6.574125 47 H 6.616996 7.836556 3.473137 10.541925 7.684212 48 H 6.029479 6.810231 4.157809 11.271601 6.880562 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413361 2.953081 2.505770 1.501871 2.481056 17 C 7.162053 4.732505 4.781469 3.914705 4.691981 18 C 6.617667 4.331329 4.226764 3.662041 4.345549 19 C 10.276576 8.882832 8.851084 8.889264 9.228547 20 C 7.318156 5.298785 5.225766 4.916220 5.464050 21 C 8.292591 6.322793 6.462320 6.129746 6.764066 22 C 9.163270 7.398767 7.523043 7.323997 7.872313 23 C 9.165355 7.597202 7.555394 7.514813 7.903344 24 C 8.293572 6.771880 6.533119 6.569728 6.831552 25 C 7.327773 5.581744 5.284431 5.209910 5.523928 26 C 3.187208 2.502791 1.520213 2.534748 3.001528 27 C 3.555852 3.558565 2.529320 3.631781 3.688249 28 C 4.184574 4.691411 3.804238 4.784252 4.697960 29 C 4.495112 5.048623 4.346950 5.135722 5.138530 30 C 4.203074 4.366668 3.844396 4.425732 4.666688 31 C 3.554316 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157680 6.595072 7.551895 33 H 1.080665 2.847931 3.525235 4.801866 5.820935 34 H 4.360273 2.662464 1.921360 2.473356 3.050393 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080591 5.685866 5.840307 4.953290 5.697774 37 H 8.532668 6.468050 6.753799 6.299239 7.052737 38 H 9.994892 8.253509 8.483006 8.258008 8.858137 39 H 8.549757 7.241470 6.880625 7.045290 7.165101 40 H 6.793957 5.116292 4.578751 4.582249 4.736427 41 H 3.860266 3.802171 2.722792 3.875182 3.838265 42 H 5.319199 6.093755 5.431267 6.189510 6.109923 43 H 4.867435 5.049420 4.694513 5.099547 5.380122 44 H 2.728889 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187709 46 H 5.986654 4.210569 2.772100 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971915 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715873 10.202886 6.705507 27 C 4.868909 7.214644 6.516518 10.420476 7.309295 28 C 6.129235 8.515844 7.875813 11.752681 8.693909 29 C 6.577103 8.976994 8.524247 12.810470 9.495459 30 C 5.864677 8.201588 7.933836 12.642359 9.045035 31 C 4.513858 6.829843 6.574512 11.406907 7.713147 32 H 6.755929 7.922124 7.025836 8.792070 7.098701 33 H 5.677230 7.564807 7.155649 11.189731 8.006912 34 H 2.414119 4.133193 3.109912 7.021433 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611605 2.942188 37 H 4.824491 2.746921 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648543 6.840815 42 H 7.644918 10.048519 9.604235 13.825681 10.568111 43 H 6.509880 8.765171 8.638859 13.542563 9.826035 44 H 3.360270 5.081039 4.953762 9.799816 6.063669 45 H 2.558334 3.871801 3.485469 8.044568 4.414994 46 H 2.756293 4.798088 4.169255 8.518663 5.050782 47 H 2.703063 4.532836 4.421248 9.433387 5.597161 48 H 3.435157 5.726935 5.397137 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968317 9.000098 8.949855 7.850088 6.650118 27 C 8.627753 9.521522 9.269803 8.058636 6.990208 28 C 10.014052 10.905865 10.628787 9.396875 8.355501 29 C 10.780571 11.773513 11.623184 10.445100 9.320355 30 C 10.267468 11.363728 11.377371 10.291974 9.074165 31 C 8.911809 10.034683 10.111073 9.076992 7.824280 32 H 7.857764 8.289006 8.012316 7.262520 6.775607 33 H 9.011316 9.968473 10.027295 9.136154 8.088015 34 H 5.030852 5.921355 5.768618 4.661692 3.471563 35 H 6.797869 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175353 8.952802 8.569353 7.307108 6.342388 42 H 11.859162 12.839658 12.659854 11.461977 10.360767 43 H 11.003047 12.152182 12.248666 11.208361 9.956996 44 H 7.009276 8.164469 8.485026 7.726630 6.497983 45 H 5.333816 6.431472 6.739752 6.042060 4.861268 46 H 6.415249 7.394215 7.256328 6.089871 4.862524 47 H 6.811409 7.960729 8.092714 7.110433 5.798616 48 H 7.818391 8.910810 8.889418 7.764966 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510031 5.415690 6.192593 6.978562 7.052515 33 H 3.027601 3.504094 3.871758 3.856790 3.417808 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761654 4.047871 5.008920 5.062019 4.101706 36 H 7.271860 8.290301 9.587221 10.018907 9.199187 37 H 8.272505 9.073957 10.447294 11.099696 10.461640 38 H 9.975713 10.540554 11.925867 12.764769 12.310682 39 H 8.076077 8.098260 9.380641 10.521388 10.511072 40 H 5.840835 6.068432 7.411615 8.423080 8.265740 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976415 4.906601 4.958908 4.029718 45 H 3.453155 4.465321 5.684105 6.108457 5.413439 46 H 3.330104 3.685631 4.786431 5.491666 5.258169 47 H 4.009354 4.749059 5.679861 6.002818 5.434002 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367511 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428419 4.980528 4.932078 0.000000 35 H 2.821926 7.100081 4.716075 3.479358 0.000000 36 H 7.828976 8.726828 8.489368 5.173017 5.219205 37 H 9.082148 8.318474 9.186218 5.559781 6.815247 38 H 10.966875 9.037746 10.805003 6.943637 8.936749 39 H 9.374890 7.315585 9.416672 4.961793 8.060792 40 H 7.074121 6.428895 7.512066 2.703579 5.604222 41 H 3.371227 5.059698 4.087942 3.175955 4.531262 42 H 3.392060 7.736266 4.618904 6.934166 6.071242 43 H 2.137743 7.857257 3.943004 6.552919 4.572525 44 H 2.796422 5.163137 2.685933 3.641471 2.566122 45 H 4.096028 4.612437 3.793750 2.552435 3.055010 46 H 4.260370 7.308493 6.156621 2.616858 3.063773 47 H 4.433686 8.528813 6.746334 3.864069 2.517577 48 H 3.080085 7.765529 5.621137 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304077 4.963808 4.307661 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732883 9.992854 7.244893 5.378715 42 H 11.087039 12.184223 13.835386 11.496061 9.443881 43 H 9.714280 11.113983 13.068408 11.479263 9.188695 44 H 5.967049 7.011942 8.965516 8.253117 6.074403 45 H 4.770648 5.427634 7.243605 6.626992 4.574442 46 H 5.814309 6.861339 8.425342 6.309385 3.968383 47 H 5.432831 7.012115 8.900824 7.515792 5.117383 48 H 6.732153 8.111852 9.907824 8.018695 5.635106 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955476 4.508713 0.000000 45 H 4.539956 7.164073 6.067123 1.773242 0.000000 46 H 3.523945 6.455649 6.093237 4.759039 4.400000 47 H 4.917065 6.926139 6.014925 4.912514 4.844433 48 H 3.562904 5.188875 4.586886 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970469015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426434643 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000009 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2771 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2199 1151. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000167 -0.000003047 -0.000001897 2 9 -0.000000469 -0.000001567 -0.000000938 3 9 0.000002173 0.000002700 0.000001285 4 8 0.000000619 0.000000797 0.000000222 5 7 -0.000002022 0.000000813 0.000000751 6 7 -0.000002139 0.000001365 0.000001383 7 7 -0.000002881 0.000002139 0.000001920 8 7 0.000000374 -0.000000903 -0.000000677 9 7 0.000000098 0.000001877 0.000001187 10 6 -0.000002699 0.000002273 0.000002046 11 6 -0.000002435 0.000001195 0.000001246 12 6 -0.000001464 -0.000000461 0.000000018 13 6 0.000000225 -0.000000098 -0.000000144 14 6 0.000000751 -0.000001339 -0.000000924 15 6 0.000002319 -0.000001047 -0.000001099 16 6 0.000000328 -0.000001642 -0.000001161 17 6 -0.000000440 -0.000002528 -0.000001619 18 6 0.000000025 -0.000001439 -0.000000869 19 6 -0.000000046 0.000001404 0.000000710 20 6 0.000000029 -0.000000722 -0.000000408 21 6 -0.000000715 -0.000001102 -0.000000606 22 6 -0.000000479 -0.000000542 -0.000000229 23 6 0.000000028 0.000000631 0.000000478 24 6 0.000000747 0.000001034 0.000000641 25 6 0.000000798 0.000000333 0.000000099 26 6 0.000000509 0.000000223 0.000000074 27 6 0.000001244 0.000001303 0.000000562 28 6 0.000001388 0.000001638 0.000000869 29 6 0.000001171 0.000000942 0.000000341 30 6 0.000000517 -0.000000170 -0.000000218 31 6 0.000000090 -0.000000482 -0.000000300 32 1 -0.000002987 0.000003049 0.000002532 33 1 -0.000002268 0.000000721 0.000000942 34 1 0.000000559 0.000000394 0.000000278 35 1 0.000000346 -0.000001956 -0.000001336 36 1 -0.000000673 -0.000003195 -0.000001885 37 1 -0.000001326 -0.000001919 -0.000000996 38 1 -0.000001262 -0.000000746 -0.000000271 39 1 0.000001327 0.000001879 0.000000942 40 1 0.000001300 0.000000679 0.000000156 41 1 0.000001458 0.000001883 0.000000923 42 1 0.000001379 0.000001225 0.000000530 43 1 0.000000162 -0.000000750 -0.000000516 44 1 -0.000001821 -0.000000999 -0.000000337 45 1 -0.000001707 -0.000000591 -0.000000033 46 1 0.000002709 -0.000000408 -0.000000796 47 1 0.000002722 -0.000001924 -0.000001765 48 1 0.000002607 -0.000000919 -0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003195 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000040 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 71 DE= -2.77D-11 DEPred=-6.03D-12 R= 4.60D+00 Trust test= 4.60D+00 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00296 0.00353 0.00498 0.00661 Eigenvalues --- 0.00877 0.00964 0.01506 0.01589 0.01655 Eigenvalues --- 0.01812 0.01899 0.02044 0.02065 0.02124 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02277 0.02291 0.02443 Eigenvalues --- 0.02491 0.02563 0.03197 0.03579 0.04700 Eigenvalues --- 0.04804 0.04906 0.05224 0.05517 0.05555 Eigenvalues --- 0.05638 0.06041 0.06453 0.06709 0.07205 Eigenvalues --- 0.07326 0.08451 0.08485 0.09380 0.12637 Eigenvalues --- 0.15116 0.15661 0.15751 0.15894 0.15986 Eigenvalues --- 0.15999 0.16001 0.16003 0.16008 0.16015 Eigenvalues --- 0.16028 0.16092 0.16144 0.16978 0.18410 Eigenvalues --- 0.19269 0.20639 0.21145 0.22008 0.22127 Eigenvalues --- 0.22666 0.22962 0.23424 0.23687 0.23950 Eigenvalues --- 0.24361 0.24746 0.24919 0.24970 0.25052 Eigenvalues --- 0.25217 0.25587 0.25788 0.25971 0.27333 Eigenvalues --- 0.27865 0.29360 0.29745 0.30198 0.30543 Eigenvalues --- 0.31863 0.33495 0.34387 0.34468 0.34560 Eigenvalues --- 0.34618 0.34754 0.34905 0.34975 0.35301 Eigenvalues --- 0.35363 0.35388 0.35415 0.35431 0.35449 Eigenvalues --- 0.35678 0.35924 0.35984 0.36557 0.37061 Eigenvalues --- 0.40875 0.41431 0.42127 0.42202 0.42333 Eigenvalues --- 0.42873 0.43714 0.45377 0.46314 0.46526 Eigenvalues --- 0.46842 0.46951 0.47127 0.47292 0.47753 Eigenvalues --- 0.47959 0.48346 0.49602 0.50217 0.52261 Eigenvalues --- 0.52805 0.54145 0.54640 0.56034 0.59391 Eigenvalues --- 0.63929 0.67624 1.25868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.13014580D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52413713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 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0.00000 3.14020 D85 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00686 D86 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D87 -3.11517 0.00000 0.00000 0.00000 0.00000 -3.11517 D88 0.01639 0.00000 0.00000 0.00000 0.00000 0.01639 D89 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D90 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D91 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D94 0.00359 0.00000 0.00000 0.00000 0.00000 0.00359 D95 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D96 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13286 0.00000 0.00000 -0.00000 -0.00000 -3.13286 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.10343 0.00000 0.00000 0.00000 0.00000 -3.10343 D102 0.03222 0.00000 0.00000 0.00000 0.00000 0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000022 0.000004 NO Predicted change in Energy=-1.096002D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995616 7.983398 6.705351 2 9 0 -2.015821 10.796382 2.824369 3 9 0 2.461922 9.478506 0.052750 4 8 0 1.049064 8.394233 4.505522 5 7 0 1.083578 11.158343 5.096598 6 7 0 2.107073 10.873414 5.928121 7 7 0 2.704415 12.485612 4.457004 8 7 0 -0.529293 7.361544 6.476195 9 7 0 3.815240 4.266417 11.913514 10 6 0 3.051361 11.696202 5.506322 11 6 0 1.457774 12.111900 4.225243 12 6 0 -0.144643 10.403712 5.144057 13 6 0 -0.084434 9.167516 4.203925 14 6 0 -1.387739 8.321463 4.371862 15 6 0 -1.376291 7.099201 3.446651 16 6 0 -1.519537 7.873710 5.799363 17 6 0 -2.201481 7.296361 8.061293 18 6 0 -0.888084 7.035866 7.764224 19 6 0 3.016497 4.738407 11.211700 20 6 0 0.111994 6.451373 8.664038 21 6 0 -0.089763 6.418198 10.052230 22 6 0 0.857438 5.854183 10.892030 23 6 0 2.034938 5.317646 10.349717 24 6 0 2.252399 5.352650 8.964995 25 6 0 1.295643 5.915963 8.134335 26 6 0 0.061841 9.644872 2.768034 27 6 0 1.202559 9.324518 2.032184 28 6 0 1.349020 9.801981 0.737675 29 6 0 0.392155 10.601098 0.127936 30 6 0 -0.751293 10.927085 0.851523 31 6 0 -0.895473 10.448474 2.144773 32 1 0 4.023661 11.731617 5.978912 33 1 0 0.798727 12.498505 3.461024 34 1 0 0.851651 7.943409 5.351501 35 1 0 -2.242821 8.955940 4.124735 36 1 0 -2.739593 7.103878 8.978928 37 1 0 -0.985759 6.852643 10.484252 38 1 0 0.697639 5.833836 11.965117 39 1 0 3.164646 4.936606 8.549741 40 1 0 1.455224 5.938293 7.061675 41 1 0 1.971929 8.707475 2.479591 42 1 0 0.541104 10.957481 -0.885612 43 1 0 -1.532116 11.548532 0.425906 44 1 0 -0.974367 11.057404 4.872953 45 1 0 -0.277743 10.078344 6.177002 46 1 0 -0.497663 6.482880 3.650290 47 1 0 -2.273070 6.493702 3.600653 48 1 0 -1.346250 7.412240 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892330 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622496 4.241476 4.795727 0.000000 5 N 5.413703 3.860093 5.492002 2.826811 0.000000 6 N 5.915548 5.161150 6.049105 3.047869 1.349132 7 N 7.603640 5.272535 5.338441 4.413833 2.190396 8 N 2.553814 5.229122 7.395238 2.727859 4.349750 9 N 9.344981 12.619599 13.025938 8.920142 10.071294 10 C 7.196424 5.803351 5.916677 3.989209 2.080706 11 C 6.559584 3.969748 5.035154 3.750552 1.344824 12 C 4.052605 3.006069 5.794100 2.422946 1.442306 13 C 4.016746 2.878652 4.879846 1.404900 2.474774 14 C 2.853897 2.985707 5.900285 2.441551 3.831519 15 C 3.744749 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199870 7.172932 2.922787 4.249577 17 C 1.715008 6.301587 9.520812 4.941141 5.873325 18 C 2.541795 6.309948 8.755333 4.027014 5.291361 19 C 8.184293 11.505243 12.136649 7.887248 9.074482 20 C 3.980050 7.583432 9.425496 4.684662 5.985497 21 C 4.700578 8.667189 10.764115 5.997300 6.957298 22 C 6.075185 9.887776 11.541233 6.875758 7.859535 23 C 6.759742 10.151653 11.114072 6.677720 7.912906 24 C 6.290349 9.249822 9.823171 5.530474 7.073663 25 C 4.973046 7.935996 8.908644 4.401239 6.062621 26 C 5.254617 2.376096 3.627787 2.357450 2.959181 27 C 6.423532 3.626557 2.351142 2.646959 3.573192 28 C 7.602385 4.082313 1.346221 4.033411 4.572787 29 C 7.848039 3.620391 2.355802 4.946215 5.047394 30 C 6.926007 2.346963 3.614025 4.796700 4.630431 31 C 5.593395 1.355755 4.073021 3.684327 3.624062 32 H 7.990438 6.877583 6.529543 4.707147 3.122692 33 H 6.731187 3.350259 4.847984 4.242486 2.133606 34 H 4.078722 4.769513 5.746848 0.978721 3.233352 35 H 2.858690 2.264886 6.244098 3.361105 4.106097 36 H 2.451175 7.213670 10.600532 6.002524 6.791746 37 H 4.426989 8.676861 11.295924 6.500940 7.200558 38 H 6.776864 10.749093 12.581765 7.894599 8.699189 39 H 7.115726 9.692993 9.660307 5.725957 7.413842 40 H 4.911151 7.321472 7.916538 3.567986 5.590042 41 H 6.561847 4.514926 2.593094 2.248154 3.693866 42 H 8.886860 4.508634 2.599507 5.991043 6.010113 43 H 7.367729 2.559751 4.514045 5.766746 5.367445 44 H 4.110066 2.312890 6.126611 3.364782 2.072521 45 H 3.472000 3.844040 6.735877 2.718546 2.046183 46 H 4.221933 4.646854 5.538521 2.603279 5.143159 47 H 3.518581 4.379708 6.626977 3.932860 5.938334 48 H 4.645940 3.475779 4.927482 3.337078 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425386 6.386711 0.000000 9 N 9.077179 11.152966 7.617034 0.000000 10 C 1.321581 1.358163 5.705349 9.840596 0.000000 11 C 2.203459 1.321926 5.619707 11.234712 2.086501 12 C 2.430144 3.594924 3.343253 9.958545 3.466441 13 C 3.268890 4.341830 2.936435 9.933076 4.233639 14 C 4.598706 5.838930 2.467102 10.019526 5.690472 15 C 5.704051 6.832745 3.156639 10.327847 6.706621 16 C 4.708195 6.396354 1.304223 8.880047 5.965771 17 C 5.992442 7.999190 2.304994 7.760225 7.312922 18 C 5.202789 7.317342 1.376159 6.856217 6.506619 19 C 8.147489 10.283117 6.471358 1.163318 8.997970 20 C 5.569562 7.799476 2.454855 5.389542 6.791118 21 C 6.456261 8.713638 3.724394 4.831521 7.641287 22 C 7.169006 9.423202 4.867726 3.508992 8.243078 23 C 7.100864 9.303333 5.075132 2.592301 8.073263 24 C 6.302583 8.450174 4.238819 3.509436 7.269210 25 C 5.486540 7.659484 2.858237 4.832346 6.587880 26 C 3.959601 4.231504 4.394711 11.254136 4.543502 27 C 4.289003 4.257681 5.157695 11.403998 4.594844 28 C 5.353816 4.782508 6.512635 12.713147 5.406111 29 C 6.054522 5.257259 7.186388 13.811066 6.098989 30 C 5.826232 5.231674 6.663281 13.696181 6.059610 31 C 4.848667 4.738728 5.331458 12.483467 5.332386 32 H 2.100572 2.150610 6.330420 9.538981 1.081648 33 H 3.230984 2.150300 6.102726 12.178309 3.146632 34 H 3.239367 4.986429 1.873636 8.084747 4.352717 35 H 5.084337 6.086390 3.317777 10.925054 6.119329 36 H 6.856164 8.890899 3.348953 7.721969 8.166002 37 H 6.818397 9.037447 4.065939 5.637459 8.033567 38 H 7.989316 10.229616 5.828165 3.489828 9.034566 39 H 6.575488 8.599407 4.881096 3.491045 7.413998 40 H 5.105415 7.156268 2.511322 5.648467 6.174163 41 H 4.074545 4.326780 4.903110 10.588659 4.388481 42 H 6.991873 5.963108 8.262731 14.809050 6.906803 43 H 6.631278 5.922505 7.425802 14.614669 6.844026 44 H 3.262284 3.968152 4.053130 10.891618 4.125010 45 H 2.526147 4.200785 2.744777 9.134472 3.761676 46 H 5.590166 6.851051 2.959525 9.580956 6.574128 47 H 6.616996 7.836561 3.473133 10.541916 7.684214 48 H 6.029470 6.810232 4.157804 11.271590 6.880556 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810790 3.913814 2.553485 1.532995 0.000000 16 C 5.413362 2.953079 2.505769 1.501871 2.481056 17 C 7.162042 4.732492 4.781464 3.914705 4.691986 18 C 6.617670 4.331324 4.226762 3.662040 4.345549 19 C 10.276604 8.882837 8.851084 8.889261 9.228538 20 C 7.318168 5.298784 5.225765 4.916219 5.464046 21 C 8.292580 6.322776 6.462310 6.129742 6.764066 22 C 9.163267 7.398755 7.523034 7.323994 7.872311 23 C 9.165379 7.597206 7.555395 7.514811 7.903337 24 C 8.293620 6.771898 6.533129 6.569728 6.831541 25 C 7.327818 5.581763 5.284442 5.209911 5.523917 26 C 3.187211 2.502790 1.520213 2.534749 3.001530 27 C 3.555860 3.558563 2.529320 3.631784 3.688254 28 C 4.184576 4.691408 3.804238 4.784255 4.697967 29 C 4.495107 5.048621 4.346950 5.135724 5.138535 30 C 4.203064 4.366668 3.844396 4.425733 4.666691 31 C 3.554309 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157677 6.595074 7.551894 33 H 1.080665 2.847929 3.525247 4.801868 5.820944 34 H 4.360293 2.662466 1.921360 2.473355 3.050388 35 H 4.864626 2.745435 2.170178 1.093068 2.158276 36 H 8.080575 5.685852 5.840302 4.953290 5.697781 37 H 8.532633 6.468018 6.753779 6.299233 7.052740 38 H 9.994876 8.253489 8.482992 8.258003 8.858137 39 H 8.549826 7.241501 6.880642 7.045292 7.165086 40 H 6.794025 5.116327 4.578773 4.582252 4.736411 41 H 3.860280 3.802167 2.722792 3.875185 3.838271 42 H 5.319192 6.093752 5.431267 6.189512 6.109929 43 H 4.867421 5.049420 4.694513 5.099548 5.380124 44 H 2.728882 1.090528 2.193458 2.811999 4.226494 45 H 3.310095 1.091126 2.181745 2.752681 4.187711 46 H 5.986666 4.210569 2.772101 2.166400 1.092386 47 H 6.772994 4.711738 3.507613 2.172392 1.092959 48 H 5.769033 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692904 0.000000 20 C 3.590444 2.535640 1.466783 4.226224 0.000000 21 C 4.716952 3.032219 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451260 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451290 2.424686 25 C 4.148506 3.760413 2.481900 3.717278 1.402952 26 C 3.850549 6.217453 5.715871 10.202886 6.705506 27 C 4.868911 7.214643 6.516518 10.420475 7.309294 28 C 6.129237 8.515843 7.875812 11.752679 8.693908 29 C 6.577104 8.976992 8.524246 12.810470 9.495459 30 C 5.864676 8.201585 7.933835 12.642359 9.045034 31 C 4.513857 6.829838 6.574510 11.406908 7.713146 32 H 6.755940 7.922134 7.025856 8.792124 7.098733 33 H 5.677227 7.564789 7.155647 11.189754 8.006919 34 H 2.414119 4.133190 3.109911 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611602 2.942187 37 H 4.824487 2.746925 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409025 39 H 6.175170 5.882376 4.631258 2.673435 3.409732 40 H 3.766758 4.026795 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237090 9.648542 6.840814 42 H 7.644919 10.048517 9.604234 13.825680 10.568111 43 H 6.509879 8.765167 8.638857 13.542564 9.826034 44 H 3.360262 5.081021 4.953752 9.799818 6.063664 45 H 2.558335 3.871790 3.485465 8.044571 4.414993 46 H 2.756293 4.798093 4.169253 8.518652 5.050776 47 H 2.703065 4.532847 4.421250 9.433378 5.597159 48 H 3.435157 5.726940 5.397136 10.189861 6.503149 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968307 9.000089 8.949855 7.850098 6.650129 27 C 8.627742 9.521513 9.269802 8.058645 6.990219 28 C 10.014041 10.905856 10.628786 9.396884 8.355511 29 C 10.780561 11.773504 11.623183 10.445109 9.320364 30 C 10.267458 11.363720 11.377371 10.291983 9.074174 31 C 8.911799 10.034675 10.111073 9.077001 7.824289 32 H 7.857773 8.289024 8.012364 7.262594 6.775674 33 H 9.011300 9.968465 10.027314 9.136197 8.088054 34 H 5.030842 5.921347 5.768618 4.661701 3.471574 35 H 6.797866 8.064042 8.383722 7.524547 6.151348 36 H 2.940022 4.261493 5.278809 5.290271 4.290408 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175342 8.952792 8.569352 7.307118 6.342400 42 H 11.859152 12.839648 12.659854 11.461986 10.360776 43 H 11.003037 12.152174 12.248666 11.208370 9.957004 44 H 7.009255 8.164454 8.485026 7.726645 6.497998 45 H 5.333797 6.431459 6.739754 6.042078 4.861287 46 H 6.415247 7.394211 7.256318 6.089856 4.862509 47 H 6.811415 7.960731 8.092707 7.110418 5.798601 48 H 7.818389 8.910806 8.889410 7.764955 6.488746 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510015 5.415663 6.192557 6.978526 7.052487 33 H 3.027617 3.504120 3.871782 3.856803 3.417809 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761654 4.047872 5.008921 5.062020 4.101706 36 H 7.271856 8.290299 9.587219 10.018904 9.199183 37 H 8.272486 9.073939 10.447275 11.099677 10.461622 38 H 9.975699 10.540539 11.925851 12.764754 12.310669 39 H 8.076094 8.098278 9.380658 10.521405 10.511088 40 H 5.840856 6.068455 7.411636 8.423099 8.265758 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958909 4.029720 45 H 3.453155 4.465318 5.684102 6.108456 5.413441 46 H 3.330107 3.685639 4.786440 5.491673 5.258174 47 H 4.009355 4.749064 5.679867 6.002823 5.434004 48 H 2.665144 3.207545 3.967097 4.283928 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367492 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428420 4.980543 4.932099 0.000000 35 H 2.821925 7.100081 4.716068 3.479358 0.000000 36 H 7.828971 8.726836 8.489345 5.173014 5.219205 37 H 9.082129 8.318459 9.186179 5.559764 6.815242 38 H 10.966861 9.037749 10.804982 6.943625 8.936745 39 H 9.374906 7.315684 9.416736 4.961809 8.060796 40 H 7.074138 6.428985 7.512127 2.703606 5.604226 41 H 3.371227 5.059673 4.087973 3.175955 4.531264 42 H 3.392060 7.736225 4.618915 6.934166 6.071243 43 H 2.137743 7.857229 3.942997 6.552919 4.572524 44 H 2.796424 5.163137 2.685922 3.641472 2.566118 45 H 4.096030 4.612442 3.793745 2.552436 3.055016 46 H 4.260372 7.308495 6.156639 2.616852 3.063773 47 H 4.433687 8.528815 6.746339 3.864066 2.517576 48 H 3.080086 7.765520 5.621148 3.718293 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324877 0.000000 38 H 4.727038 2.462672 0.000000 39 H 6.304070 4.963808 4.307660 0.000000 40 H 4.757198 4.302147 4.962720 2.477870 0.000000 41 H 8.186046 8.732864 9.992839 7.244912 5.378741 42 H 11.087037 12.184204 13.835371 11.496078 9.443900 43 H 9.714275 11.113965 13.068395 11.479279 9.188712 44 H 5.967028 7.011906 8.965493 8.253143 6.074431 45 H 4.770634 5.427600 7.243583 6.627021 4.574477 46 H 5.814316 6.861341 8.425340 6.309366 3.968362 47 H 5.432845 7.012129 8.900831 7.515769 5.117356 48 H 6.732160 8.111853 9.907822 8.018681 5.635091 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955478 4.508716 0.000000 45 H 4.539951 7.164071 6.067125 1.773242 0.000000 46 H 3.523953 6.455657 6.093241 4.759036 4.400001 47 H 4.917071 6.926144 6.014926 4.912510 4.844437 48 H 3.562909 5.188882 4.586889 4.420658 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970601152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426566617 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000012 0.000007 -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 378. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2552. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3027 2458. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000296 -0.000003010 -0.000001872 2 9 -0.000000457 -0.000001555 -0.000000904 3 9 0.000002175 0.000002676 0.000001288 4 8 0.000000670 0.000000723 0.000000427 5 7 -0.000002053 0.000000730 0.000000949 6 7 -0.000002298 0.000001478 0.000001308 7 7 -0.000002700 0.000002240 0.000001956 8 7 0.000000378 -0.000000853 -0.000000694 9 7 0.000000095 0.000001887 0.000001179 10 6 -0.000002726 0.000002254 0.000002001 11 6 -0.000002434 0.000000998 0.000001178 12 6 -0.000001369 -0.000000321 0.000000023 13 6 0.000000015 -0.000000126 -0.000000150 14 6 0.000000794 -0.000001230 -0.000000999 15 6 0.000002280 -0.000001119 -0.000001175 16 6 0.000000509 -0.000001698 -0.000001064 17 6 -0.000000348 -0.000002594 -0.000001595 18 6 0.000000042 -0.000001425 -0.000000903 19 6 0.000000138 0.000001282 0.000000898 20 6 -0.000000000 -0.000000709 -0.000000521 21 6 -0.000000724 -0.000001129 -0.000000579 22 6 -0.000000774 -0.000000428 -0.000000140 23 6 0.000000096 0.000000617 0.000000375 24 6 0.000000783 0.000001065 0.000000474 25 6 0.000000729 0.000000405 0.000000084 26 6 0.000000513 0.000000188 0.000000020 27 6 0.000001172 0.000001290 0.000000639 28 6 0.000001429 0.000001669 0.000000780 29 6 0.000001162 0.000000926 0.000000352 30 6 0.000000450 -0.000000160 -0.000000152 31 6 0.000000159 -0.000000490 -0.000000349 32 1 -0.000002988 0.000003047 0.000002540 33 1 -0.000002280 0.000000756 0.000000888 34 1 0.000000563 0.000000464 0.000000164 35 1 0.000000361 -0.000001958 -0.000001325 36 1 -0.000000733 -0.000003180 -0.000001912 37 1 -0.000001314 -0.000001976 -0.000000987 38 1 -0.000001266 -0.000000781 -0.000000235 39 1 0.000001374 0.000001898 0.000000940 40 1 0.000001334 0.000000690 0.000000198 41 1 0.000001466 0.000001880 0.000000912 42 1 0.000001386 0.000001225 0.000000512 43 1 0.000000175 -0.000000747 -0.000000514 44 1 -0.000001844 -0.000001011 -0.000000277 45 1 -0.000001699 -0.000000660 -0.000000104 46 1 0.000002720 -0.000000406 -0.000000786 47 1 0.000002733 -0.000001900 -0.000001750 48 1 0.000002605 -0.000000922 -0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003180 RMS 0.000001352 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 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 17 72 DE= 2.50D-11 DEPred=-1.10D-11 R=-2.28D+00 Trust test=-2.28D+00 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00238 0.00289 0.00342 0.00462 0.00725 Eigenvalues --- 0.00871 0.00959 0.01498 0.01590 0.01656 Eigenvalues --- 0.01812 0.01899 0.02044 0.02065 0.02125 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02237 0.02242 0.02278 0.02290 0.02445 Eigenvalues --- 0.02490 0.02548 0.03196 0.03580 0.04699 Eigenvalues --- 0.04800 0.04896 0.05225 0.05522 0.05563 Eigenvalues --- 0.05638 0.06044 0.06447 0.06727 0.07274 Eigenvalues --- 0.07345 0.08457 0.08483 0.09375 0.12667 Eigenvalues --- 0.15262 0.15671 0.15747 0.15896 0.15986 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16016 Eigenvalues --- 0.16029 0.16086 0.16156 0.17049 0.18425 Eigenvalues --- 0.19319 0.20571 0.21159 0.22009 0.22092 Eigenvalues --- 0.22631 0.22962 0.23434 0.23689 0.23957 Eigenvalues --- 0.24357 0.24745 0.24917 0.24969 0.25051 Eigenvalues --- 0.25217 0.25588 0.25784 0.25972 0.27334 Eigenvalues --- 0.27882 0.29366 0.29738 0.30192 0.30555 Eigenvalues --- 0.31857 0.33487 0.34389 0.34468 0.34565 Eigenvalues --- 0.34618 0.34755 0.34915 0.34978 0.35301 Eigenvalues --- 0.35363 0.35387 0.35411 0.35430 0.35450 Eigenvalues --- 0.35678 0.35924 0.35985 0.36558 0.37076 Eigenvalues --- 0.40963 0.41441 0.42120 0.42232 0.42325 Eigenvalues --- 0.42869 0.43736 0.45379 0.46249 0.46541 Eigenvalues --- 0.46850 0.46953 0.47126 0.47322 0.47757 Eigenvalues --- 0.47948 0.48392 0.49598 0.50279 0.52252 Eigenvalues --- 0.52796 0.54128 0.54587 0.56040 0.59392 Eigenvalues --- 0.64009 0.67663 1.25853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.12084442D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37961325D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 -0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 -0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 -0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 -0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A61 2.09289 -0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 -0.00000 0.00000 -0.00000 -0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 -0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D9 3.06121 -0.00000 0.00000 -0.00000 -0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05365 0.00000 0.00000 0.00000 0.00000 -3.05365 D13 0.09598 0.00000 0.00000 0.00000 0.00000 0.09598 D14 -1.55612 -0.00000 0.00000 -0.00001 -0.00001 -1.55613 D15 2.58756 -0.00000 0.00000 -0.00002 -0.00002 2.58754 D16 0.53857 -0.00000 0.00000 -0.00002 -0.00002 0.53855 D17 1.47769 -0.00000 0.00000 -0.00002 -0.00002 1.47768 D18 -0.66181 -0.00000 0.00000 -0.00002 -0.00002 -0.66183 D19 -2.71080 -0.00000 0.00000 -0.00002 -0.00002 -2.71082 D20 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 -0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00878 D27 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 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-3.10343 D102 0.03222 0.00000 0.00000 -0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000022 0.000004 NO Predicted change in Energy=-8.935923D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995621 7.983386 6.705346 2 9 0 -2.015821 10.796393 2.824373 3 9 0 2.461905 9.478491 0.052737 4 8 0 1.049061 8.394235 4.505519 5 7 0 1.083587 11.158336 5.096602 6 7 0 2.107069 10.873407 5.928141 7 7 0 2.704445 12.485582 4.457012 8 7 0 -0.529293 7.361551 6.476196 9 7 0 3.815249 4.266440 11.913518 10 6 0 3.051370 11.696181 5.506343 11 6 0 1.457803 12.111878 4.225240 12 6 0 -0.144641 10.403716 5.144055 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387742 8.321470 4.371862 15 6 0 -1.376300 7.099208 3.446649 16 6 0 -1.519538 7.873713 5.799363 17 6 0 -2.201486 7.296348 8.061288 18 6 0 -0.888086 7.035864 7.764222 19 6 0 3.016504 4.738426 11.211703 20 6 0 0.111994 6.451376 8.664037 21 6 0 -0.089777 6.418173 10.052226 22 6 0 0.857426 5.854163 10.892027 23 6 0 2.034943 5.317659 10.349718 24 6 0 2.252419 5.352691 8.965000 25 6 0 1.295660 5.915998 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202550 9.324513 2.032177 28 6 0 1.349008 9.801973 0.737666 29 6 0 0.392144 10.601094 0.127931 30 6 0 -0.751299 10.927089 0.851522 31 6 0 -0.895476 10.448479 2.144773 32 1 0 4.023665 11.731592 5.978945 33 1 0 0.798769 12.498481 3.461009 34 1 0 0.851649 7.943414 5.351500 35 1 0 -2.242824 8.955948 4.124739 36 1 0 -2.739600 7.103858 8.978920 37 1 0 -0.985787 6.852591 10.484247 38 1 0 0.697614 5.833794 11.965112 39 1 0 3.164679 4.936673 8.549749 40 1 0 1.455253 5.938349 7.061681 41 1 0 1.971918 8.707466 2.479581 42 1 0 0.541091 10.957476 -0.885619 43 1 0 -1.532121 11.548539 0.425907 44 1 0 -0.974359 11.057414 4.872951 45 1 0 -0.277745 10.078347 6.177000 46 1 0 -0.497673 6.482885 3.650285 47 1 0 -2.273080 6.493711 3.600654 48 1 0 -1.346263 7.412248 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892338 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622499 4.241476 4.795727 0.000000 5 N 5.413715 3.860098 5.492013 2.826805 0.000000 6 N 5.915548 5.161155 6.049138 3.047872 1.349132 7 N 7.603652 5.272549 5.338451 4.413815 2.190396 8 N 2.553814 5.229122 7.395236 2.727857 4.349740 9 N 9.344982 12.619597 13.025941 8.920142 10.071274 10 C 7.196427 5.803362 5.916708 3.989203 2.080706 11 C 6.559601 3.969759 5.035149 3.750533 1.344824 12 C 4.052618 3.006066 5.794104 2.422946 1.442306 13 C 4.016751 2.878652 4.879846 1.404901 2.474774 14 C 2.853896 2.985708 5.900282 2.441551 3.831518 15 C 3.744740 3.803340 5.649022 2.946299 5.024929 16 C 1.735412 4.199872 7.172929 2.922787 4.249575 17 C 1.715008 6.301593 9.520811 4.941144 5.873331 18 C 2.541795 6.309950 8.755333 4.027016 5.291358 19 C 8.184294 11.505241 12.136652 7.887248 9.074463 20 C 3.980050 7.583432 9.425497 4.684663 5.985487 21 C 4.700577 8.667198 10.764126 5.997311 6.957309 22 C 6.075184 9.887782 11.541244 6.875767 7.859539 23 C 6.759743 10.151652 11.114073 6.677720 7.912889 24 C 6.290351 9.249814 9.823162 5.530463 7.073626 25 C 4.973048 7.935987 8.908634 4.401227 6.062584 26 C 5.254620 2.376095 3.627787 2.357450 2.959187 27 C 6.423533 3.626557 2.351142 2.646960 3.573201 28 C 7.602386 4.082314 1.346221 4.033411 4.572799 29 C 7.848041 3.620392 2.355802 4.946215 5.047406 30 C 6.926011 2.346963 3.614025 4.796701 4.630441 31 C 5.593400 1.355755 4.073021 3.684327 3.624070 32 H 7.990437 6.877594 6.529586 4.707143 3.122692 33 H 6.731212 3.350272 4.847956 4.242462 2.133606 34 H 4.078724 4.769512 5.746848 0.978721 3.233341 35 H 2.858691 2.264889 6.244095 3.361105 4.106098 36 H 2.451174 7.213676 10.600532 6.002528 6.791756 37 H 4.426988 8.676878 11.295942 6.500958 7.200588 38 H 6.776863 10.749104 12.581781 7.894612 8.699205 39 H 7.115728 9.692978 9.660290 5.725938 7.413788 40 H 4.911154 7.321457 7.916517 3.567959 5.589986 41 H 6.561847 4.514926 2.593094 2.248155 3.693872 42 H 8.886861 4.508634 2.599507 5.991043 6.010126 43 H 7.367734 2.559751 4.514045 5.766747 5.367455 44 H 4.110088 2.312887 6.126612 3.364782 2.072522 45 H 3.472011 3.844035 6.735882 2.718547 2.046182 46 H 4.221925 4.646855 5.538511 2.603281 5.143157 47 H 3.518567 4.379711 6.626968 3.932861 5.938333 48 H 4.645932 3.475780 4.927474 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425370 6.386693 0.000000 9 N 9.077149 11.152922 7.617035 0.000000 10 C 1.321581 1.358163 5.705329 9.840551 0.000000 11 C 2.203459 1.321926 5.619694 11.234682 2.086501 12 C 2.430143 3.594925 3.343250 9.958540 3.466440 13 C 3.268895 4.341826 2.936434 9.933075 4.233641 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704054 6.832740 3.156643 10.327856 6.706621 16 C 4.708187 6.396349 1.304223 8.880048 5.965763 17 C 5.992438 7.999194 2.304994 7.760226 7.312918 18 C 5.202776 7.317331 1.376160 6.856218 6.506603 19 C 8.147460 10.283076 6.471359 1.163318 8.997928 20 C 5.569543 7.799455 2.454855 5.389543 6.791093 21 C 6.456262 8.713641 3.724396 4.831520 7.641284 22 C 7.169001 9.423195 4.867728 3.508992 8.243067 23 C 7.100837 9.303297 5.075133 2.592301 8.073224 24 C 6.302534 8.450113 4.238818 3.509436 7.269146 25 C 5.486492 7.659428 2.858236 4.832346 6.587821 26 C 3.959617 4.231509 4.394710 11.254136 4.543516 27 C 4.289029 4.257684 5.157694 11.404000 4.594865 28 C 5.353845 4.782520 6.512633 12.713148 5.406139 29 C 6.054548 5.257278 7.186387 13.811066 6.099018 30 C 5.826252 5.231694 6.663280 13.696180 6.059634 31 C 4.848682 4.738741 5.331458 12.483466 5.332402 32 H 2.100572 2.150610 6.330398 9.538925 1.081648 33 H 3.230984 2.150299 6.102717 12.178283 3.146632 34 H 3.239360 4.986407 1.873635 8.084748 4.352702 35 H 5.084336 6.086394 3.317776 10.925054 6.119330 36 H 6.856161 8.890907 3.348953 7.721971 8.166000 37 H 6.818417 9.037475 4.065943 5.637458 8.033587 38 H 7.989323 10.229625 5.828168 3.489828 9.034570 39 H 6.575422 8.599321 4.881094 3.491046 7.413913 40 H 5.105348 7.156189 2.511318 5.648467 6.174083 41 H 4.074571 4.326776 4.903108 10.588661 4.388499 42 H 6.991901 5.963130 8.262730 14.809051 6.906835 43 H 6.631295 5.922528 7.425801 14.614668 6.844050 44 H 3.262282 3.968157 4.053132 10.891614 4.125010 45 H 2.526141 4.200785 2.744772 9.134468 3.761672 46 H 5.590169 6.851039 2.959532 9.580968 6.574125 47 H 6.616996 7.836556 3.473137 10.541925 7.684212 48 H 6.029479 6.810231 4.157808 11.271600 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413361 2.953081 2.505770 1.501871 2.481056 17 C 7.162052 4.732504 4.781469 3.914705 4.691981 18 C 6.617666 4.331329 4.226764 3.662041 4.345549 19 C 10.276576 8.882832 8.851084 8.889264 9.228547 20 C 7.318156 5.298785 5.225766 4.916220 5.464050 21 C 8.292590 6.322792 6.462320 6.129746 6.764066 22 C 9.163269 7.398767 7.523043 7.323997 7.872313 23 C 9.165355 7.597202 7.555395 7.514813 7.903344 24 C 8.293572 6.771880 6.533120 6.569728 6.831552 25 C 7.327774 5.581744 5.284432 5.209910 5.523928 26 C 3.187208 2.502791 1.520213 2.534748 3.001528 27 C 3.555852 3.558565 2.529320 3.631781 3.688249 28 C 4.184574 4.691411 3.804238 4.784252 4.697960 29 C 4.495112 5.048623 4.346950 5.135722 5.138530 30 C 4.203074 4.366668 3.844396 4.425732 4.666689 31 C 3.554316 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157680 6.595072 7.551895 33 H 1.080665 2.847931 3.525235 4.801865 5.820935 34 H 4.360273 2.662464 1.921359 2.473356 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080590 5.685865 5.840307 4.953290 5.697774 37 H 8.532667 6.468049 6.753798 6.299239 7.052737 38 H 9.994892 8.253508 8.483006 8.258007 8.858137 39 H 8.549758 7.241471 6.880626 7.045290 7.165100 40 H 6.793958 5.116293 4.578752 4.582249 4.736427 41 H 3.860267 3.802171 2.722792 3.875182 3.838265 42 H 5.319199 6.093755 5.431267 6.189510 6.109923 43 H 4.867435 5.049420 4.694513 5.099547 5.380122 44 H 2.728889 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187709 46 H 5.986654 4.210569 2.772100 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233669 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451260 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715873 10.202886 6.705507 27 C 4.868909 7.214644 6.516518 10.420476 7.309295 28 C 6.129235 8.515844 7.875813 11.752681 8.693909 29 C 6.577103 8.976994 8.524247 12.810470 9.495459 30 C 5.864677 8.201588 7.933836 12.642359 9.045035 31 C 4.513858 6.829843 6.574512 11.406907 7.713147 32 H 6.755929 7.922123 7.025835 8.792071 7.098701 33 H 5.677229 7.564806 7.155649 11.189731 8.006912 34 H 2.414119 4.133192 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746921 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648543 6.840815 42 H 7.644918 10.048519 9.604235 13.825681 10.568111 43 H 6.509880 8.765171 8.638859 13.542563 9.826035 44 H 3.360270 5.081039 4.953762 9.799815 6.063669 45 H 2.558334 3.871801 3.485469 8.044568 4.414994 46 H 2.756293 4.798088 4.169255 8.518663 5.050782 47 H 2.703063 4.532836 4.421248 9.433387 5.597161 48 H 3.435157 5.726935 5.397137 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968317 9.000097 8.949855 7.850089 6.650119 27 C 8.627752 9.521522 9.269803 8.058636 6.990208 28 C 10.014052 10.905865 10.628787 9.396876 8.355501 29 C 10.780571 11.773513 11.623184 10.445101 9.320355 30 C 10.267467 11.363728 11.377371 10.291975 9.074166 31 C 8.911809 10.034683 10.111073 9.076992 7.824280 32 H 7.857763 8.289005 8.012316 7.262521 6.775608 33 H 9.011316 9.968472 10.027295 9.136155 8.088015 34 H 5.030852 5.921355 5.768618 4.661693 3.471563 35 H 6.797868 8.064044 8.383722 7.524546 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175353 8.952802 8.569353 7.307109 6.342389 42 H 11.859162 12.839658 12.659855 11.461978 10.360767 43 H 11.003046 12.152182 12.248666 11.208361 9.956996 44 H 7.009275 8.164468 8.485026 7.726630 6.497984 45 H 5.333815 6.431472 6.739752 6.042060 4.861268 46 H 6.415249 7.394215 7.256328 6.089871 4.862524 47 H 6.811409 7.960729 8.092714 7.110433 5.798616 48 H 7.818391 8.910810 8.889418 7.764966 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510032 5.415690 6.192594 6.978562 7.052515 33 H 3.027601 3.504094 3.871758 3.856790 3.417808 34 H 3.192660 3.612267 4.998906 5.878782 5.632189 35 H 2.761654 4.047871 5.008920 5.062019 4.101706 36 H 7.271859 8.290301 9.587221 10.018907 9.199187 37 H 8.272505 9.073957 10.447294 11.099696 10.461639 38 H 9.975712 10.540554 11.925867 12.764769 12.310682 39 H 8.076078 8.098261 9.380642 10.521389 10.511073 40 H 5.840836 6.068433 7.411615 8.423080 8.265741 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976415 4.906602 4.958908 4.029718 45 H 3.453155 4.465321 5.684105 6.108457 5.413440 46 H 3.330104 3.685631 4.786431 5.491666 5.258169 47 H 4.009354 4.749059 5.679861 6.002818 5.434003 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367511 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428419 4.980528 4.932078 0.000000 35 H 2.821925 7.100081 4.716075 3.479358 0.000000 36 H 7.828975 8.726827 8.489368 5.173017 5.219205 37 H 9.082147 8.318473 9.186217 5.559780 6.815247 38 H 10.966874 9.037745 10.805002 6.943637 8.936748 39 H 9.374891 7.315587 9.416674 4.961793 8.060792 40 H 7.074121 6.428897 7.512067 2.703580 5.604222 41 H 3.371227 5.059698 4.087942 3.175955 4.531262 42 H 3.392060 7.736266 4.618904 6.934166 6.071242 43 H 2.137743 7.857257 3.943004 6.552919 4.572525 44 H 2.796423 5.163137 2.685934 3.641471 2.566122 45 H 4.096028 4.612437 3.793750 2.552434 3.055010 46 H 4.260370 7.308493 6.156621 2.616858 3.063773 47 H 4.433687 8.528813 6.746334 3.864069 2.517577 48 H 3.080085 7.765529 5.621137 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304077 4.963808 4.307661 0.000000 40 H 4.757205 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732883 9.992854 7.244894 5.378716 42 H 11.087039 12.184222 13.835386 11.496062 9.443882 43 H 9.714279 11.113982 13.068408 11.479264 9.188696 44 H 5.967048 7.011940 8.965515 8.253117 6.074404 45 H 4.770647 5.427633 7.243604 6.626993 4.574443 46 H 5.814310 6.861339 8.425342 6.309385 3.968383 47 H 5.432832 7.012115 8.900824 7.515791 5.117382 48 H 6.732153 8.111852 9.907824 8.018695 5.635105 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955476 4.508713 0.000000 45 H 4.539956 7.164073 6.067123 1.773242 0.000000 46 H 3.523945 6.455650 6.093238 4.759039 4.400000 47 H 4.917065 6.926139 6.014925 4.912514 4.844433 48 H 3.562904 5.188876 4.586886 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970593181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426558812 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000012 -0.000007 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 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2392 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2253 1385. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000135 -0.000003060 -0.000001888 2 9 -0.000000471 -0.000001569 -0.000000933 3 9 0.000002169 0.000002700 0.000001288 4 8 0.000000643 0.000000796 0.000000203 5 7 -0.000002159 0.000000846 0.000000670 6 7 -0.000002009 0.000001324 0.000001488 7 7 -0.000002965 0.000002068 0.000001951 8 7 0.000000396 -0.000000911 -0.000000682 9 7 0.000000017 0.000001925 0.000001114 10 6 -0.000002688 0.000002338 0.000001983 11 6 -0.000002275 0.000001276 0.000001240 12 6 -0.000001518 -0.000000538 0.000000000 13 6 0.000000235 -0.000000098 -0.000000132 14 6 0.000000748 -0.000001346 -0.000000911 15 6 0.000002323 -0.000001035 -0.000001084 16 6 0.000000270 -0.000001618 -0.000001203 17 6 -0.000000433 -0.000002521 -0.000001641 18 6 -0.000000001 -0.000001457 -0.000000785 19 6 0.000000339 0.000001177 0.000001047 20 6 0.000000030 -0.000000722 -0.000000388 21 6 -0.000000731 -0.000001081 -0.000000696 22 6 -0.000000679 -0.000000446 -0.000000164 23 6 -0.000000123 0.000000717 0.000000367 24 6 0.000000769 0.000001046 0.000000400 25 6 0.000000727 0.000000363 0.000000100 26 6 0.000000500 0.000000226 0.000000094 27 6 0.000001289 0.000001296 0.000000528 28 6 0.000001366 0.000001648 0.000000873 29 6 0.000001178 0.000000935 0.000000346 30 6 0.000000542 -0.000000174 -0.000000237 31 6 0.000000053 -0.000000452 -0.000000309 32 1 -0.000003013 0.000003042 0.000002525 33 1 -0.000002274 0.000000708 0.000000953 34 1 0.000000561 0.000000380 0.000000300 35 1 0.000000339 -0.000001950 -0.000001338 36 1 -0.000000656 -0.000003193 -0.000001900 37 1 -0.000001304 -0.000001928 -0.000000992 38 1 -0.000001236 -0.000000761 -0.000000227 39 1 0.000001372 0.000001852 0.000000958 40 1 0.000001311 0.000000674 0.000000162 41 1 0.000001457 0.000001881 0.000000929 42 1 0.000001375 0.000001223 0.000000539 43 1 0.000000161 -0.000000752 -0.000000512 44 1 -0.000001832 -0.000000984 -0.000000354 45 1 -0.000001707 -0.000000591 -0.000000008 46 1 0.000002711 -0.000000410 -0.000000797 47 1 0.000002722 -0.000001925 -0.000001766 48 1 0.000002608 -0.000000917 -0.000001111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003193 RMS 0.000001352 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 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 73 DE= 1.68D-11 DEPred=-8.94D-12 R=-1.88D+00 Trust test=-1.88D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00253 0.00296 0.00355 0.00505 0.00651 Eigenvalues --- 0.00878 0.00966 0.01511 0.01593 0.01656 Eigenvalues --- 0.01812 0.01899 0.02043 0.02065 0.02124 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02241 0.02279 0.02291 0.02443 Eigenvalues --- 0.02492 0.02567 0.03198 0.03579 0.04700 Eigenvalues --- 0.04805 0.04910 0.05223 0.05518 0.05556 Eigenvalues --- 0.05638 0.06041 0.06457 0.06707 0.07195 Eigenvalues --- 0.07326 0.08446 0.08486 0.09380 0.12639 Eigenvalues --- 0.15124 0.15647 0.15749 0.15895 0.15987 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16016 Eigenvalues --- 0.16027 0.16092 0.16147 0.16982 0.18413 Eigenvalues --- 0.19277 0.20649 0.21134 0.22009 0.22133 Eigenvalues --- 0.22676 0.22963 0.23424 0.23686 0.23948 Eigenvalues --- 0.24364 0.24746 0.24917 0.24969 0.25053 Eigenvalues --- 0.25226 0.25588 0.25786 0.25969 0.27359 Eigenvalues --- 0.27861 0.29382 0.29741 0.30193 0.30542 Eigenvalues --- 0.31844 0.33497 0.34391 0.34469 0.34563 Eigenvalues --- 0.34620 0.34758 0.34908 0.34973 0.35300 Eigenvalues --- 0.35363 0.35387 0.35407 0.35432 0.35449 Eigenvalues --- 0.35678 0.35925 0.35983 0.36565 0.37062 Eigenvalues --- 0.41135 0.41441 0.42102 0.42243 0.42316 Eigenvalues --- 0.42869 0.43709 0.45379 0.46180 0.46514 Eigenvalues --- 0.46834 0.46906 0.47126 0.47294 0.47754 Eigenvalues --- 0.47966 0.48330 0.49607 0.50208 0.52249 Eigenvalues --- 0.52876 0.54143 0.54684 0.56039 0.59366 Eigenvalues --- 0.63896 0.67609 1.25908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-4.01223007D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53052962D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 -0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 -0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 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 0.000024 0.000004 NO Predicted change in Energy=-1.303524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995615 7.983400 6.705351 2 9 0 -2.015821 10.796381 2.824369 3 9 0 2.461924 9.478507 0.052751 4 8 0 1.049065 8.394234 4.505523 5 7 0 1.083577 11.158344 5.096597 6 7 0 2.107072 10.873416 5.928120 7 7 0 2.704413 12.485615 4.457004 8 7 0 -0.529293 7.361543 6.476195 9 7 0 3.815239 4.266414 11.913514 10 6 0 3.051360 11.696205 5.506321 11 6 0 1.457772 12.111901 4.225242 12 6 0 -0.144644 10.403712 5.144057 13 6 0 -0.084433 9.167516 4.203925 14 6 0 -1.387738 8.321463 4.371862 15 6 0 -1.376289 7.099200 3.446651 16 6 0 -1.519536 7.873709 5.799363 17 6 0 -2.201480 7.296362 8.061294 18 6 0 -0.888084 7.035866 7.764224 19 6 0 3.016496 4.738405 11.211700 20 6 0 0.111994 6.451373 8.664038 21 6 0 -0.089762 6.418201 10.052230 22 6 0 0.857440 5.854185 10.892030 23 6 0 2.034937 5.317645 10.349716 24 6 0 2.252397 5.352646 8.964994 25 6 0 1.295641 5.915959 8.134334 26 6 0 0.061841 9.644871 2.768034 27 6 0 1.202560 9.324518 2.032184 28 6 0 1.349021 9.801982 0.737675 29 6 0 0.392156 10.601098 0.127937 30 6 0 -0.751292 10.927085 0.851523 31 6 0 -0.895472 10.448473 2.144773 32 1 0 4.023660 11.731621 5.978911 33 1 0 0.798725 12.498506 3.461024 34 1 0 0.851651 7.943409 5.351502 35 1 0 -2.242821 8.955939 4.124735 36 1 0 -2.739592 7.103880 8.978929 37 1 0 -0.985755 6.852649 10.484253 38 1 0 0.697641 5.833840 11.965117 39 1 0 3.164643 4.936599 8.549740 40 1 0 1.455221 5.938287 7.061675 41 1 0 1.971930 8.707476 2.479591 42 1 0 0.541105 10.957482 -0.885612 43 1 0 -1.532116 11.548532 0.425906 44 1 0 -0.974368 11.057403 4.872953 45 1 0 -0.277742 10.078344 6.177002 46 1 0 -0.497662 6.482879 3.650291 47 1 0 -2.273069 6.493702 3.600652 48 1 0 -1.346248 7.412239 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892329 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622496 4.241476 4.795727 0.000000 5 N 5.413702 3.860092 5.492001 2.826812 0.000000 6 N 5.915547 5.161149 6.049104 3.047869 1.349132 7 N 7.603639 5.272534 5.338441 4.413834 2.190396 8 N 2.553814 5.229122 7.395238 2.727859 4.349751 9 N 9.344982 12.619600 13.025939 8.920143 10.071297 10 C 7.196423 5.803351 5.916676 3.989210 2.080706 11 C 6.559582 3.969747 5.035154 3.750553 1.344824 12 C 4.052603 3.006069 5.794100 2.422946 1.442306 13 C 4.016745 2.878652 4.879846 1.404900 2.474774 14 C 2.853897 2.985707 5.900285 2.441551 3.831519 15 C 3.744750 3.803339 5.649030 2.946297 5.024929 16 C 1.735412 4.199870 7.172932 2.922787 4.249577 17 C 1.715008 6.301586 9.520812 4.941141 5.873324 18 C 2.541795 6.309948 8.755334 4.027014 5.291361 19 C 8.184293 11.505243 12.136650 7.887248 9.074485 20 C 3.980050 7.583431 9.425496 4.684662 5.985497 21 C 4.700578 8.667188 10.764114 5.997299 6.957296 22 C 6.075185 9.887775 11.541233 6.875757 7.859534 23 C 6.759742 10.151653 11.114072 6.677720 7.912908 24 C 6.290349 9.249823 9.823172 5.530475 7.073667 25 C 4.973046 7.935997 8.908645 4.401241 6.062624 26 C 5.254616 2.376096 3.627787 2.357450 2.959180 27 C 6.423532 3.626557 2.351142 2.646959 3.573192 28 C 7.602385 4.082314 1.346221 4.033411 4.572787 29 C 7.848039 3.620392 2.355802 4.946215 5.047393 30 C 6.926007 2.346963 3.614024 4.796700 4.630430 31 C 5.593394 1.355755 4.073021 3.684327 3.624062 32 H 7.990438 6.877583 6.529542 4.707148 3.122692 33 H 6.731185 3.350258 4.847985 4.242487 2.133606 34 H 4.078721 4.769513 5.746848 0.978721 3.233353 35 H 2.858690 2.264886 6.244098 3.361105 4.106097 36 H 2.451175 7.213669 10.600532 6.002524 6.791745 37 H 4.426989 8.676859 11.295922 6.500938 7.200554 38 H 6.776865 10.749092 12.581763 7.894597 8.699187 39 H 7.115725 9.692994 9.660309 5.725959 7.413848 40 H 4.911150 7.321474 7.916541 3.567989 5.590048 41 H 6.561847 4.514926 2.593094 2.248154 3.693866 42 H 8.886859 4.508634 2.599507 5.991043 6.010112 43 H 7.367729 2.559751 4.514045 5.766746 5.367444 44 H 4.110063 2.312890 6.126611 3.364782 2.072521 45 H 3.471999 3.844041 6.735877 2.718545 2.046183 46 H 4.221934 4.646855 5.538522 2.603279 5.143160 47 H 3.518583 4.379708 6.626977 3.932860 5.938334 48 H 4.645941 3.475779 4.927482 3.337077 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425387 6.386713 0.000000 9 N 9.077182 11.152970 7.617034 0.000000 10 C 1.321581 1.358163 5.705350 9.840601 0.000000 11 C 2.203459 1.321926 5.619708 11.234715 2.086501 12 C 2.430144 3.594924 3.343253 9.958546 3.466441 13 C 3.268890 4.341831 2.936435 9.933076 4.233640 14 C 4.598707 5.838931 2.467102 10.019526 5.690472 15 C 5.704051 6.832745 3.156638 10.327846 6.706622 16 C 4.708195 6.396354 1.304223 8.880048 5.965772 17 C 5.992442 7.999190 2.304994 7.760226 7.312922 18 C 5.202790 7.317342 1.376159 6.856218 6.506620 19 C 8.147492 10.283121 6.471358 1.163318 8.997975 20 C 5.569564 7.799477 2.454855 5.389542 6.791120 21 C 6.456260 8.713637 3.724394 4.831521 7.641286 22 C 7.169006 9.423201 4.867725 3.508992 8.243078 23 C 7.100866 9.303336 5.075132 2.592301 8.073266 24 C 6.302588 8.450180 4.238819 3.509436 7.269216 25 C 5.486545 7.659489 2.858237 4.832346 6.587886 26 C 3.959600 4.231504 4.394711 11.254137 4.543501 27 C 4.289003 4.257681 5.157695 11.403999 4.594843 28 C 5.353815 4.782508 6.512635 12.713147 5.406110 29 C 6.054521 5.257258 7.186388 13.811066 6.098987 30 C 5.826231 5.231673 6.663281 13.696181 6.059608 31 C 4.848667 4.738727 5.331458 12.483468 5.332385 32 H 2.100572 2.150609 6.330422 9.538986 1.081648 33 H 3.230984 2.150300 6.102727 12.178311 3.146632 34 H 3.239368 4.986430 1.873636 8.084748 4.352719 35 H 5.084337 6.086389 3.317777 10.925054 6.119329 36 H 6.856164 8.890898 3.348953 7.721969 8.166001 37 H 6.818393 9.037443 4.065939 5.637459 8.033563 38 H 7.989314 10.229614 5.828165 3.489829 9.034565 39 H 6.575495 8.599415 4.881096 3.491045 7.414007 40 H 5.105423 7.156276 2.511322 5.648468 6.174172 41 H 4.074544 4.326780 4.903110 10.588660 4.388481 42 H 6.991872 5.963106 8.262731 14.809050 6.906801 43 H 6.631277 5.922504 7.425802 14.614670 6.844025 44 H 3.262284 3.968151 4.053130 10.891619 4.125009 45 H 2.526147 4.200785 2.744777 9.134473 3.761676 46 H 5.590166 6.851052 2.959525 9.580955 6.574129 47 H 6.616996 7.836561 3.473133 10.541915 7.684215 48 H 6.029470 6.810232 4.157804 11.271589 6.880557 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323892 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810790 3.913814 2.553485 1.532995 0.000000 16 C 5.413362 2.953078 2.505769 1.501871 2.481056 17 C 7.162041 4.732491 4.781464 3.914705 4.691987 18 C 6.617670 4.331324 4.226761 3.662040 4.345549 19 C 10.276607 8.882838 8.851084 8.889262 9.228538 20 C 7.318169 5.298784 5.225765 4.916219 5.464046 21 C 8.292579 6.322774 6.462308 6.129742 6.764066 22 C 9.163267 7.398754 7.523033 7.323993 7.872311 23 C 9.165381 7.597206 7.555395 7.514811 7.903336 24 C 8.293624 6.771901 6.533130 6.569728 6.831539 25 C 7.327822 5.581766 5.284443 5.209911 5.523916 26 C 3.187211 2.502790 1.520213 2.534749 3.001530 27 C 3.555860 3.558562 2.529320 3.631784 3.688254 28 C 4.184576 4.691408 3.804238 4.784255 4.697967 29 C 4.495106 5.048621 4.346950 5.135724 5.138536 30 C 4.203063 4.366668 3.844396 4.425733 4.666692 31 C 3.554308 3.092160 2.557097 3.118722 3.625425 32 H 3.131093 4.453658 5.157677 6.595075 7.551894 33 H 1.080665 2.847929 3.525247 4.801867 5.820944 34 H 4.360294 2.662467 1.921360 2.473355 3.050388 35 H 4.864626 2.745435 2.170178 1.093068 2.158276 36 H 8.080574 5.685850 5.840301 4.953290 5.697782 37 H 8.532630 6.468015 6.753777 6.299233 7.052740 38 H 9.994874 8.253487 8.482991 8.258003 8.858137 39 H 8.549833 7.241504 6.880644 7.045292 7.165084 40 H 6.794031 5.116331 4.578775 4.582252 4.736409 41 H 3.860281 3.802167 2.722792 3.875185 3.838271 42 H 5.319191 6.093752 5.431267 6.189512 6.109929 43 H 4.867420 5.049420 4.694513 5.099548 5.380124 44 H 2.728882 1.090528 2.193458 2.811999 4.226494 45 H 3.310095 1.091126 2.181745 2.752681 4.187711 46 H 5.986667 4.210569 2.772101 2.166400 1.092386 47 H 6.772994 4.711738 3.507613 2.172392 1.092959 48 H 5.769033 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032219 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451291 2.424686 25 C 4.148506 3.760413 2.481900 3.717278 1.402952 26 C 3.850549 6.217453 5.715871 10.202886 6.705506 27 C 4.868911 7.214643 6.516518 10.420476 7.309294 28 C 6.129237 8.515843 7.875812 11.752680 8.693908 29 C 6.577104 8.976992 8.524246 12.810470 9.495459 30 C 5.864676 8.201584 7.933834 12.642360 9.045034 31 C 4.513856 6.829838 6.574510 11.406908 7.713146 32 H 6.755941 7.922134 7.025858 8.792129 7.098736 33 H 5.677227 7.564787 7.155647 11.189756 8.006920 34 H 2.414119 4.133190 3.109910 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611602 2.942187 37 H 4.824487 2.746925 2.727942 4.584455 2.163159 38 H 6.862468 5.077767 4.648322 2.672958 3.409025 39 H 6.175170 5.882376 4.631258 2.673436 3.409732 40 H 3.766759 4.026794 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648542 6.840814 42 H 7.644919 10.048517 9.604234 13.825680 10.568111 43 H 6.509879 8.765166 8.638856 13.542565 9.826034 44 H 3.360261 5.081019 4.953751 9.799819 6.063664 45 H 2.558335 3.871788 3.485464 8.044572 4.414992 46 H 2.756293 4.798093 4.169253 8.518651 5.050776 47 H 2.703066 4.532848 4.421250 9.433377 5.597159 48 H 3.435157 5.726940 5.397135 10.189861 6.503149 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968306 9.000088 8.949855 7.850099 6.650130 27 C 8.627741 9.521512 9.269802 8.058647 6.990220 28 C 10.014040 10.905855 10.628786 9.396885 8.355512 29 C 10.780560 11.773503 11.623183 10.445110 9.320366 30 C 10.267457 11.363719 11.377371 10.291984 9.074175 31 C 8.911798 10.034674 10.111073 9.077002 7.824290 32 H 7.857772 8.289025 8.012368 7.262602 6.775681 33 H 9.011299 9.968464 10.027316 9.136201 8.088057 34 H 5.030841 5.921346 5.768618 4.661702 3.471576 35 H 6.797866 8.064042 8.383722 7.524548 6.151348 36 H 2.940022 4.261494 5.278809 5.290271 4.290408 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150553 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175341 8.952792 8.569352 7.307120 6.342401 42 H 11.859150 12.839648 12.659854 11.461987 10.360777 43 H 11.003036 12.152173 12.248667 11.208371 9.957005 44 H 7.009253 8.164452 8.485027 7.726647 6.497999 45 H 5.333795 6.431457 6.739754 6.042080 4.861289 46 H 6.415247 7.394210 7.256317 6.089854 4.862508 47 H 6.811416 7.960732 8.092706 7.110416 5.798599 48 H 7.818389 8.910806 8.889409 7.764954 6.488744 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510014 5.415662 6.192556 6.978524 7.052485 33 H 3.027616 3.504121 3.871782 3.856803 3.417808 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761654 4.047872 5.008921 5.062020 4.101706 36 H 7.271855 8.290299 9.587219 10.018904 9.199182 37 H 8.272484 9.073937 10.447273 11.099675 10.461620 38 H 9.975697 10.540538 11.925850 12.764753 12.310667 39 H 8.076096 8.098280 9.380661 10.521407 10.511090 40 H 5.840858 6.068457 7.411638 8.423101 8.265760 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958910 4.029721 45 H 3.453155 4.465318 5.684102 6.108456 5.413441 46 H 3.330108 3.685640 4.786440 5.491674 5.258174 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665144 3.207545 3.967098 4.283928 3.886534 31 32 33 34 35 31 C 0.000000 32 H 6.367491 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428420 4.980545 4.932100 0.000000 35 H 2.821925 7.100081 4.716067 3.479358 0.000000 36 H 7.828970 8.726836 8.489343 5.173013 5.219205 37 H 9.082127 8.318456 9.186175 5.559762 6.815241 38 H 10.966860 9.037747 10.804979 6.943624 8.936745 39 H 9.374908 7.315695 9.416742 4.961811 8.060796 40 H 7.074140 6.428994 7.512133 2.703609 5.604226 41 H 3.371227 5.059672 4.087974 3.175955 4.531264 42 H 3.392060 7.736224 4.618915 6.934166 6.071243 43 H 2.137743 7.857228 3.942995 6.552919 4.572524 44 H 2.796425 5.163137 2.685922 3.641472 2.566117 45 H 4.096030 4.612442 3.793745 2.552436 3.055017 46 H 4.260373 7.308496 6.156639 2.616852 3.063773 47 H 4.433687 8.528816 6.746339 3.864066 2.517576 48 H 3.080087 7.765520 5.621148 3.718292 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324878 0.000000 38 H 4.727039 2.462672 0.000000 39 H 6.304070 4.963808 4.307661 0.000000 40 H 4.757197 4.302146 4.962720 2.477870 0.000000 41 H 8.186046 8.732863 9.992837 7.244914 5.378743 42 H 11.087037 12.184202 13.835370 11.496080 9.443902 43 H 9.714274 11.113963 13.068394 11.479281 9.188713 44 H 5.967026 7.011902 8.965490 8.253146 6.074434 45 H 4.770632 5.427596 7.243581 6.627024 4.574481 46 H 5.814316 6.861341 8.425339 6.309363 3.968359 47 H 5.432846 7.012130 8.900832 7.515767 5.117353 48 H 6.732161 8.111853 9.907822 8.018679 5.635090 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955478 4.508716 0.000000 45 H 4.539951 7.164071 6.067126 1.773242 0.000000 46 H 3.523954 6.455658 6.093241 4.759036 4.400001 47 H 4.917071 6.926144 6.014926 4.912510 4.844437 48 H 3.562908 5.188882 4.586889 4.420658 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970284885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426250338 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000013 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 566. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2255 855. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000328 -0.000003002 -0.000001867 2 9 -0.000000442 -0.000001557 -0.000000915 3 9 0.000002197 0.000002670 0.000001273 4 8 0.000000670 0.000000727 0.000000419 5 7 -0.000002047 0.000000754 0.000000962 6 7 -0.000002302 0.000001500 0.000001279 7 7 -0.000002666 0.000002269 0.000001933 8 7 0.000000349 -0.000000843 -0.000000693 9 7 0.000000096 0.000001887 0.000001179 10 6 -0.000002732 0.000002208 0.000002045 11 6 -0.000002497 0.000000944 0.000001195 12 6 -0.000001347 -0.000000315 0.000000013 13 6 0.000000003 -0.000000100 -0.000000160 14 6 0.000000797 -0.000001225 -0.000001005 15 6 0.000002276 -0.000001111 -0.000001167 16 6 0.000000550 -0.000001730 -0.000001043 17 6 -0.000000347 -0.000002593 -0.000001605 18 6 0.000000066 -0.000001425 -0.000000930 19 6 0.000000077 0.000001320 0.000000846 20 6 0.000000004 -0.000000707 -0.000000521 21 6 -0.000000713 -0.000001136 -0.000000595 22 6 -0.000000710 -0.000000462 -0.000000150 23 6 0.000000087 0.000000622 0.000000373 24 6 0.000000780 0.000001061 0.000000532 25 6 0.000000729 0.000000404 0.000000102 26 6 0.000000515 0.000000180 0.000000013 27 6 0.000001163 0.000001288 0.000000652 28 6 0.000001406 0.000001671 0.000000805 29 6 0.000001169 0.000000928 0.000000337 30 6 0.000000448 -0.000000161 -0.000000139 31 6 0.000000153 -0.000000497 -0.000000335 32 1 -0.000002974 0.000003053 0.000002542 33 1 -0.000002281 0.000000768 0.000000881 34 1 0.000000569 0.000000453 0.000000168 35 1 0.000000361 -0.000001960 -0.000001325 36 1 -0.000000738 -0.000003181 -0.000001902 37 1 -0.000001320 -0.000001976 -0.000000981 38 1 -0.000001264 -0.000000784 -0.000000244 39 1 0.000001367 0.000001904 0.000000947 40 1 0.000001336 0.000000692 0.000000200 41 1 0.000001464 0.000001881 0.000000910 42 1 0.000001384 0.000001227 0.000000510 43 1 0.000000173 -0.000000746 -0.000000515 44 1 -0.000001844 -0.000001015 -0.000000274 45 1 -0.000001694 -0.000000652 -0.000000116 46 1 0.000002721 -0.000000406 -0.000000786 47 1 0.000002733 -0.000001904 -0.000001752 48 1 0.000002605 -0.000000923 -0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003181 RMS 0.000001353 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 0.000000034 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 74 DE= -2.27D-11 DEPred=-1.30D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00239 0.00288 0.00341 0.00461 0.00726 Eigenvalues --- 0.00871 0.00959 0.01502 0.01593 0.01656 Eigenvalues --- 0.01813 0.01899 0.02044 0.02065 0.02125 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02237 0.02242 0.02281 0.02290 0.02445 Eigenvalues --- 0.02490 0.02550 0.03197 0.03580 0.04699 Eigenvalues --- 0.04800 0.04898 0.05225 0.05523 0.05563 Eigenvalues --- 0.05638 0.06044 0.06450 0.06730 0.07272 Eigenvalues --- 0.07350 0.08457 0.08484 0.09374 0.12670 Eigenvalues --- 0.15270 0.15656 0.15746 0.15898 0.15987 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16016 Eigenvalues --- 0.16029 0.16087 0.16158 0.17067 0.18433 Eigenvalues --- 0.19320 0.20571 0.21144 0.22007 0.22087 Eigenvalues --- 0.22628 0.22959 0.23433 0.23690 0.23959 Eigenvalues --- 0.24360 0.24745 0.24919 0.24969 0.25053 Eigenvalues --- 0.25219 0.25590 0.25783 0.25972 0.27345 Eigenvalues --- 0.27886 0.29390 0.29737 0.30187 0.30558 Eigenvalues --- 0.31845 0.33487 0.34389 0.34470 0.34565 Eigenvalues --- 0.34619 0.34754 0.34915 0.34979 0.35301 Eigenvalues --- 0.35363 0.35387 0.35409 0.35430 0.35450 Eigenvalues --- 0.35678 0.35924 0.35986 0.36562 0.37079 Eigenvalues --- 0.41105 0.41434 0.42113 0.42254 0.42347 Eigenvalues --- 0.42866 0.43725 0.45379 0.46201 0.46532 Eigenvalues --- 0.46850 0.46937 0.47124 0.47319 0.47760 Eigenvalues --- 0.47954 0.48430 0.49602 0.50285 0.52254 Eigenvalues --- 0.52869 0.54134 0.54597 0.56044 0.59390 Eigenvalues --- 0.64008 0.67663 1.25895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.71755218D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38642885D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 -0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 0.00000 0.00000 -0.00000 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2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A61 2.09289 -0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 -0.00000 0.00000 -0.00000 -0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 -0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000024 0.000004 NO Predicted change in Energy=-1.094901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995621 7.983386 6.705346 2 9 0 -2.015821 10.796394 2.824373 3 9 0 2.461905 9.478491 0.052737 4 8 0 1.049061 8.394235 4.505519 5 7 0 1.083587 11.158336 5.096602 6 7 0 2.107068 10.873408 5.928142 7 7 0 2.704445 12.485582 4.457012 8 7 0 -0.529293 7.361551 6.476196 9 7 0 3.815248 4.266440 11.913519 10 6 0 3.051370 11.696181 5.506344 11 6 0 1.457803 12.111878 4.225239 12 6 0 -0.144641 10.403716 5.144055 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387742 8.321470 4.371862 15 6 0 -1.376300 7.099208 3.446649 16 6 0 -1.519538 7.873713 5.799363 17 6 0 -2.201486 7.296348 8.061288 18 6 0 -0.888086 7.035864 7.764222 19 6 0 3.016504 4.738425 11.211703 20 6 0 0.111994 6.451376 8.664037 21 6 0 -0.089777 6.418173 10.052226 22 6 0 0.857426 5.854163 10.892027 23 6 0 2.034943 5.317659 10.349718 24 6 0 2.252419 5.352691 8.965000 25 6 0 1.295660 5.915998 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202549 9.324513 2.032177 28 6 0 1.349008 9.801973 0.737666 29 6 0 0.392144 10.601094 0.127931 30 6 0 -0.751299 10.927089 0.851522 31 6 0 -0.895476 10.448479 2.144773 32 1 0 4.023664 11.731592 5.978946 33 1 0 0.798770 12.498481 3.461008 34 1 0 0.851649 7.943414 5.351500 35 1 0 -2.242824 8.955948 4.124739 36 1 0 -2.739600 7.103858 8.978920 37 1 0 -0.985787 6.852591 10.484247 38 1 0 0.697614 5.833794 11.965112 39 1 0 3.164679 4.936673 8.549749 40 1 0 1.455253 5.938349 7.061681 41 1 0 1.971918 8.707466 2.479581 42 1 0 0.541091 10.957476 -0.885619 43 1 0 -1.532121 11.548539 0.425907 44 1 0 -0.974359 11.057414 4.872951 45 1 0 -0.277745 10.078347 6.177000 46 1 0 -0.497673 6.482885 3.650285 47 1 0 -2.273080 6.493711 3.600654 48 1 0 -1.346263 7.412248 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892338 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622499 4.241476 4.795727 0.000000 5 N 5.413715 3.860098 5.492014 2.826805 0.000000 6 N 5.915548 5.161155 6.049139 3.047873 1.349132 7 N 7.603652 5.272549 5.338451 4.413815 2.190396 8 N 2.553814 5.229122 7.395236 2.727858 4.349740 9 N 9.344982 12.619597 13.025941 8.920143 10.071274 10 C 7.196427 5.803362 5.916709 3.989203 2.080706 11 C 6.559601 3.969759 5.035149 3.750532 1.344824 12 C 4.052618 3.006066 5.794104 2.422946 1.442306 13 C 4.016751 2.878652 4.879846 1.404901 2.474774 14 C 2.853896 2.985708 5.900281 2.441551 3.831518 15 C 3.744740 3.803340 5.649021 2.946299 5.024929 16 C 1.735412 4.199872 7.172929 2.922787 4.249575 17 C 1.715008 6.301593 9.520811 4.941144 5.873331 18 C 2.541795 6.309951 8.755333 4.027016 5.291358 19 C 8.184294 11.505241 12.136652 7.887248 9.074463 20 C 3.980050 7.583432 9.425497 4.684663 5.985487 21 C 4.700577 8.667198 10.764126 5.997311 6.957309 22 C 6.075184 9.887782 11.541244 6.875767 7.859539 23 C 6.759743 10.151652 11.114074 6.677720 7.912889 24 C 6.290351 9.249814 9.823163 5.530463 7.073626 25 C 4.973048 7.935987 8.908634 4.401227 6.062584 26 C 5.254620 2.376095 3.627787 2.357450 2.959187 27 C 6.423533 3.626557 2.351142 2.646960 3.573201 28 C 7.602385 4.082314 1.346221 4.033411 4.572799 29 C 7.848041 3.620392 2.355802 4.946215 5.047406 30 C 6.926011 2.346963 3.614025 4.796701 4.630441 31 C 5.593400 1.355755 4.073021 3.684327 3.624070 32 H 7.990437 6.877594 6.529587 4.707143 3.122692 33 H 6.731212 3.350272 4.847955 4.242461 2.133606 34 H 4.078724 4.769512 5.746848 0.978721 3.233341 35 H 2.858691 2.264889 6.244095 3.361105 4.106098 36 H 2.451174 7.213676 10.600532 6.002528 6.791756 37 H 4.426988 8.676878 11.295942 6.500958 7.200588 38 H 6.776863 10.749104 12.581781 7.894613 8.699205 39 H 7.115728 9.692978 9.660290 5.725938 7.413788 40 H 4.911154 7.321457 7.916517 3.567960 5.589986 41 H 6.561846 4.514926 2.593094 2.248155 3.693873 42 H 8.886861 4.508634 2.599507 5.991043 6.010126 43 H 7.367734 2.559751 4.514045 5.766747 5.367455 44 H 4.110087 2.312887 6.126612 3.364782 2.072522 45 H 3.472011 3.844035 6.735882 2.718546 2.046182 46 H 4.221925 4.646855 5.538511 2.603281 5.143157 47 H 3.518567 4.379712 6.626968 3.932861 5.938333 48 H 4.645932 3.475780 4.927474 3.337082 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425370 6.386693 0.000000 9 N 9.077149 11.152922 7.617036 0.000000 10 C 1.321581 1.358163 5.705329 9.840552 0.000000 11 C 2.203459 1.321926 5.619694 11.234682 2.086501 12 C 2.430143 3.594925 3.343250 9.958540 3.466440 13 C 3.268895 4.341826 2.936434 9.933075 4.233641 14 C 4.598705 5.838927 2.467103 10.019529 5.690470 15 C 5.704055 6.832740 3.156643 10.327857 6.706621 16 C 4.708187 6.396349 1.304223 8.880048 5.965763 17 C 5.992437 7.999194 2.304994 7.760226 7.312918 18 C 5.202776 7.317331 1.376160 6.856218 6.506603 19 C 8.147460 10.283077 6.471359 1.163318 8.997928 20 C 5.569543 7.799455 2.454855 5.389543 6.791093 21 C 6.456262 8.713641 3.724396 4.831521 7.641284 22 C 7.169001 9.423195 4.867728 3.508992 8.243067 23 C 7.100837 9.303297 5.075133 2.592301 8.073224 24 C 6.302534 8.450113 4.238818 3.509437 7.269146 25 C 5.486492 7.659428 2.858236 4.832347 6.587821 26 C 3.959617 4.231508 4.394710 11.254137 4.543516 27 C 4.289029 4.257684 5.157694 11.404000 4.594865 28 C 5.353845 4.782520 6.512634 12.713149 5.406140 29 C 6.054549 5.257278 7.186387 13.811067 6.099018 30 C 5.826252 5.231694 6.663280 13.696181 6.059634 31 C 4.848682 4.738741 5.331458 12.483467 5.332402 32 H 2.100572 2.150610 6.330398 9.538925 1.081648 33 H 3.230984 2.150299 6.102717 12.178283 3.146632 34 H 3.239360 4.986406 1.873635 8.084748 4.352702 35 H 5.084336 6.086393 3.317776 10.925055 6.119330 36 H 6.856161 8.890907 3.348953 7.721971 8.166000 37 H 6.818417 9.037475 4.065943 5.637458 8.033587 38 H 7.989323 10.229625 5.828168 3.489828 9.034570 39 H 6.575422 8.599321 4.881094 3.491046 7.413913 40 H 5.105348 7.156189 2.511318 5.648468 6.174083 41 H 4.074572 4.326776 4.903108 10.588662 4.388500 42 H 6.991901 5.963130 8.262730 14.809051 6.906835 43 H 6.631296 5.922528 7.425801 14.614669 6.844050 44 H 3.262282 3.968157 4.053132 10.891614 4.125010 45 H 2.526141 4.200785 2.744772 9.134468 3.761672 46 H 5.590169 6.851039 2.959532 9.580968 6.574125 47 H 6.616996 7.836556 3.473137 10.541925 7.684212 48 H 6.029479 6.810231 4.157809 11.271601 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162052 4.732504 4.781469 3.914705 4.691981 18 C 6.617666 4.331329 4.226764 3.662041 4.345549 19 C 10.276577 8.882832 8.851084 8.889264 9.228547 20 C 7.318156 5.298785 5.225766 4.916220 5.464050 21 C 8.292590 6.322792 6.462320 6.129746 6.764066 22 C 9.163269 7.398767 7.523043 7.323997 7.872313 23 C 9.165355 7.597202 7.555395 7.514813 7.903344 24 C 8.293572 6.771880 6.533120 6.569728 6.831552 25 C 7.327774 5.581744 5.284432 5.209910 5.523928 26 C 3.187208 2.502791 1.520213 2.534748 3.001528 27 C 3.555852 3.558566 2.529320 3.631781 3.688248 28 C 4.184574 4.691412 3.804238 4.784252 4.697960 29 C 4.495112 5.048623 4.346950 5.135722 5.138530 30 C 4.203074 4.366669 3.844396 4.425732 4.666689 31 C 3.554316 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157680 6.595072 7.551895 33 H 1.080665 2.847931 3.525234 4.801865 5.820934 34 H 4.360272 2.662464 1.921359 2.473356 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080590 5.685865 5.840307 4.953290 5.697774 37 H 8.532667 6.468049 6.753798 6.299239 7.052737 38 H 9.994892 8.253508 8.483006 8.258007 8.858138 39 H 8.549758 7.241471 6.880626 7.045291 7.165101 40 H 6.793958 5.116293 4.578752 4.582250 4.736427 41 H 3.860266 3.802171 2.722792 3.875182 3.838265 42 H 5.319199 6.093755 5.431267 6.189510 6.109923 43 H 4.867435 5.049420 4.694513 5.099548 5.380122 44 H 2.728890 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187709 46 H 5.986653 4.210569 2.772100 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233669 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715873 10.202886 6.705507 27 C 4.868909 7.214644 6.516518 10.420477 7.309295 28 C 6.129235 8.515844 7.875813 11.752681 8.693909 29 C 6.577103 8.976994 8.524247 12.810471 9.495459 30 C 5.864677 8.201588 7.933836 12.642359 9.045035 31 C 4.513858 6.829843 6.574512 11.406907 7.713147 32 H 6.755929 7.922123 7.025835 8.792071 7.098701 33 H 5.677229 7.564806 7.155649 11.189731 8.006912 34 H 2.414119 4.133192 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611605 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648544 6.840815 42 H 7.644918 10.048519 9.604235 13.825681 10.568112 43 H 6.509880 8.765171 8.638859 13.542564 9.826035 44 H 3.360270 5.081038 4.953761 9.799815 6.063669 45 H 2.558334 3.871800 3.485468 8.044568 4.414993 46 H 2.756293 4.798088 4.169255 8.518663 5.050782 47 H 2.703063 4.532836 4.421248 9.433387 5.597161 48 H 3.435157 5.726935 5.397137 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968317 9.000098 8.949855 7.850089 6.650119 27 C 8.627752 9.521522 9.269803 8.058636 6.990209 28 C 10.014052 10.905865 10.628787 9.396876 8.355501 29 C 10.780571 11.773513 11.623184 10.445101 9.320355 30 C 10.267468 11.363728 11.377371 10.291975 9.074166 31 C 8.911809 10.034683 10.111073 9.076992 7.824280 32 H 7.857763 8.289005 8.012316 7.262521 6.775608 33 H 9.011316 9.968472 10.027295 9.136154 8.088015 34 H 5.030852 5.921355 5.768619 4.661693 3.471563 35 H 6.797868 8.064044 8.383722 7.524546 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175353 8.952803 8.569353 7.307109 6.342389 42 H 11.859162 12.839658 12.659855 11.461978 10.360767 43 H 11.003046 12.152182 12.248666 11.208361 9.956996 44 H 7.009275 8.164468 8.485026 7.726630 6.497983 45 H 5.333815 6.431471 6.739751 6.042060 4.861268 46 H 6.415249 7.394215 7.256328 6.089871 4.862524 47 H 6.811409 7.960729 8.092714 7.110433 5.798616 48 H 7.818391 8.910810 8.889418 7.764966 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510032 5.415691 6.192595 6.978563 7.052515 33 H 3.027600 3.504093 3.871757 3.856789 3.417807 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761654 4.047870 5.008920 5.062019 4.101706 36 H 7.271859 8.290301 9.587221 10.018906 9.199186 37 H 8.272505 9.073957 10.447294 11.099696 10.461639 38 H 9.975712 10.540554 11.925867 12.764769 12.310682 39 H 8.076078 8.098261 9.380642 10.521389 10.511073 40 H 5.840836 6.068433 7.411616 8.423080 8.265741 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958909 4.029719 45 H 3.453155 4.465321 5.684105 6.108457 5.413440 46 H 3.330104 3.685631 4.786431 5.491666 5.258169 47 H 4.009354 4.749059 5.679861 6.002818 5.434003 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367511 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428419 4.980529 4.932077 0.000000 35 H 2.821925 7.100081 4.716075 3.479358 0.000000 36 H 7.828975 8.726827 8.489368 5.173017 5.219205 37 H 9.082147 8.318473 9.186217 5.559780 6.815247 38 H 10.966874 9.037745 10.805002 6.943637 8.936749 39 H 9.374891 7.315587 9.416673 4.961794 8.060792 40 H 7.074121 6.428897 7.512066 2.703580 5.604222 41 H 3.371227 5.059699 4.087942 3.175955 4.531262 42 H 3.392060 7.736267 4.618903 6.934166 6.071242 43 H 2.137743 7.857257 3.943003 6.552919 4.572525 44 H 2.796423 5.163137 2.685934 3.641471 2.566122 45 H 4.096028 4.612436 3.793750 2.552434 3.055010 46 H 4.260370 7.308493 6.156621 2.616858 3.063773 47 H 4.433687 8.528813 6.746334 3.864069 2.517577 48 H 3.080085 7.765529 5.621137 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304077 4.963808 4.307661 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732883 9.992854 7.244894 5.378717 42 H 11.087039 12.184222 13.835386 11.496062 9.443882 43 H 9.714279 11.113982 13.068408 11.479264 9.188696 44 H 5.967048 7.011940 8.965515 8.253117 6.074404 45 H 4.770647 5.427633 7.243604 6.626992 4.574443 46 H 5.814310 6.861339 8.425342 6.309385 3.968383 47 H 5.432832 7.012115 8.900824 7.515791 5.117382 48 H 6.732153 8.111852 9.907824 8.018695 5.635106 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955477 4.508714 0.000000 45 H 4.539956 7.164073 6.067124 1.773242 0.000000 46 H 3.523944 6.455649 6.093238 4.759040 4.400000 47 H 4.917064 6.926139 6.014926 4.912514 4.844433 48 H 3.562904 5.188876 4.586886 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970421104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426386736 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000013 -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 2029. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2429 95. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000182 -0.000003051 -0.000001914 2 9 -0.000000446 -0.000001573 -0.000000944 3 9 0.000002185 0.000002695 0.000001272 4 8 0.000000617 0.000000799 0.000000199 5 7 -0.000002030 0.000000908 0.000000669 6 7 -0.000002073 0.000001378 0.000001397 7 7 -0.000002970 0.000002198 0.000001799 8 7 0.000000316 -0.000000900 -0.000000633 9 7 0.000000051 0.000001905 0.000001143 10 6 -0.000002715 0.000002159 0.000002170 11 6 -0.000002412 0.000001159 0.000001291 12 6 -0.000001487 -0.000000519 0.000000005 13 6 0.000000259 -0.000000057 -0.000000156 14 6 0.000000735 -0.000001355 -0.000000915 15 6 0.000002338 -0.000001027 -0.000001078 16 6 0.000000350 -0.000001643 -0.000001172 17 6 -0.000000410 -0.000002532 -0.000001618 18 6 0.000000063 -0.000001448 -0.000000880 19 6 0.000000183 0.000001268 0.000000909 20 6 0.000000020 -0.000000724 -0.000000393 21 6 -0.000000717 -0.000001089 -0.000000688 22 6 -0.000000580 -0.000000498 -0.000000188 23 6 -0.000000083 0.000000695 0.000000421 24 6 0.000000753 0.000001051 0.000000481 25 6 0.000000742 0.000000352 0.000000117 26 6 0.000000497 0.000000228 0.000000089 27 6 0.000001260 0.000001302 0.000000554 28 6 0.000001366 0.000001632 0.000000903 29 6 0.000001179 0.000000946 0.000000319 30 6 0.000000525 -0.000000169 -0.000000223 31 6 0.000000060 -0.000000476 -0.000000268 32 1 -0.000002967 0.000003069 0.000002527 33 1 -0.000002238 0.000000707 0.000000964 34 1 0.000000574 0.000000372 0.000000306 35 1 0.000000334 -0.000001952 -0.000001340 36 1 -0.000000666 -0.000003202 -0.000001883 37 1 -0.000001323 -0.000001930 -0.000000991 38 1 -0.000001250 -0.000000765 -0.000000251 39 1 0.000001357 0.000001873 0.000000958 40 1 0.000001310 0.000000687 0.000000163 41 1 0.000001454 0.000001884 0.000000919 42 1 0.000001375 0.000001224 0.000000534 43 1 0.000000160 -0.000000749 -0.000000517 44 1 -0.000001828 -0.000000991 -0.000000358 45 1 -0.000001711 -0.000000582 -0.000000024 46 1 0.000002701 -0.000000406 -0.000000800 47 1 0.000002715 -0.000001933 -0.000001767 48 1 0.000002607 -0.000000920 -0.000001109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003202 RMS 0.000001353 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 0.000000039 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 17 75 DE= 3.23D-11 DEPred=-1.09D-11 R=-2.95D+00 Trust test=-2.95D+00 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00250 0.00295 0.00348 0.00479 0.00675 Eigenvalues --- 0.00876 0.00963 0.01509 0.01594 0.01655 Eigenvalues --- 0.01813 0.01899 0.02043 0.02065 0.02124 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02281 0.02291 0.02444 Eigenvalues --- 0.02491 0.02561 0.03198 0.03579 0.04699 Eigenvalues --- 0.04808 0.04899 0.05224 0.05522 0.05558 Eigenvalues --- 0.05638 0.06044 0.06453 0.06711 0.07229 Eigenvalues --- 0.07331 0.08455 0.08488 0.09380 0.12646 Eigenvalues --- 0.15140 0.15673 0.15752 0.15898 0.15987 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16016 Eigenvalues --- 0.16029 0.16093 0.16150 0.16988 0.18413 Eigenvalues --- 0.19305 0.20610 0.21146 0.22010 0.22124 Eigenvalues --- 0.22661 0.22960 0.23422 0.23692 0.23952 Eigenvalues --- 0.24368 0.24746 0.24918 0.24969 0.25055 Eigenvalues --- 0.25218 0.25590 0.25790 0.25970 0.27367 Eigenvalues --- 0.27883 0.29412 0.29738 0.30198 0.30544 Eigenvalues --- 0.31863 0.33505 0.34396 0.34469 0.34570 Eigenvalues --- 0.34619 0.34756 0.34904 0.34977 0.35302 Eigenvalues --- 0.35363 0.35387 0.35411 0.35431 0.35449 Eigenvalues --- 0.35678 0.35923 0.35984 0.36565 0.37076 Eigenvalues --- 0.41110 0.41468 0.42092 0.42262 0.42336 Eigenvalues --- 0.42874 0.43712 0.45379 0.46255 0.46519 Eigenvalues --- 0.46846 0.46950 0.47138 0.47300 0.47764 Eigenvalues --- 0.48012 0.48373 0.49606 0.50273 0.52263 Eigenvalues --- 0.52865 0.54151 0.54716 0.56052 0.59435 Eigenvalues --- 0.63923 0.67600 1.25913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.07700888D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50237054D-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 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 -0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 -0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000018 0.000004 NO Predicted change in Energy=-6.902959D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995617 7.983396 6.705350 2 9 0 -2.015821 10.796384 2.824370 3 9 0 2.461920 9.478502 0.052748 4 8 0 1.049064 8.394234 4.505522 5 7 0 1.083580 11.158343 5.096597 6 7 0 2.107073 10.873414 5.928122 7 7 0 2.704419 12.485609 4.457003 8 7 0 -0.529293 7.361545 6.476196 9 7 0 3.815241 4.266419 11.913515 10 6 0 3.051363 11.696200 5.506322 11 6 0 1.457778 12.111897 4.225241 12 6 0 -0.144642 10.403713 5.144056 13 6 0 -0.084434 9.167517 4.203925 14 6 0 -1.387739 8.321465 4.371863 15 6 0 -1.376292 7.099203 3.446651 16 6 0 -1.519537 7.873711 5.799364 17 6 0 -2.201482 7.296358 8.061293 18 6 0 -0.888085 7.035865 7.764224 19 6 0 3.016497 4.738409 11.211701 20 6 0 0.111994 6.451374 8.664038 21 6 0 -0.089767 6.418191 10.052229 22 6 0 0.857435 5.854177 10.892029 23 6 0 2.034938 5.317648 10.349717 24 6 0 2.252403 5.352659 8.964996 25 6 0 1.295646 5.915970 8.134336 26 6 0 0.061840 9.644872 2.768034 27 6 0 1.202558 9.324517 2.032183 28 6 0 1.349018 9.801979 0.737674 29 6 0 0.392154 10.601096 0.127936 30 6 0 -0.751293 10.927086 0.851523 31 6 0 -0.895473 10.448475 2.144773 32 1 0 4.023663 11.731614 5.978913 33 1 0 0.798732 12.498502 3.461021 34 1 0 0.851651 7.943410 5.351502 35 1 0 -2.242822 8.955942 4.124737 36 1 0 -2.739594 7.103874 8.978927 37 1 0 -0.985765 6.852630 10.484251 38 1 0 0.697632 5.833824 11.965116 39 1 0 3.164653 4.936620 8.549743 40 1 0 1.455231 5.938306 7.061677 41 1 0 1.971927 8.707473 2.479590 42 1 0 0.541102 10.957480 -0.885613 43 1 0 -1.532116 11.548533 0.425906 44 1 0 -0.974365 11.057406 4.872953 45 1 0 -0.277742 10.078346 6.177002 46 1 0 -0.497665 6.482881 3.650290 47 1 0 -2.273072 6.493704 3.600654 48 1 0 -1.346253 7.412242 2.399758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892332 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622497 4.241476 4.795727 0.000000 5 N 5.413706 3.860093 5.492004 2.826811 0.000000 6 N 5.915550 5.161150 6.049109 3.047869 1.349132 7 N 7.603643 5.272536 5.338441 4.413831 2.190396 8 N 2.553814 5.229122 7.395238 2.727858 4.349750 9 N 9.344982 12.619599 13.025939 8.920143 10.071294 10 C 7.196426 5.803352 5.916680 3.989208 2.080706 11 C 6.559587 3.969748 5.035153 3.750550 1.344824 12 C 4.052608 3.006068 5.794101 2.422946 1.442306 13 C 4.016747 2.878652 4.879846 1.404900 2.474775 14 C 2.853897 2.985707 5.900285 2.441551 3.831519 15 C 3.744747 3.803338 5.649028 2.946297 5.024929 16 C 1.735412 4.199870 7.172932 2.922787 4.249577 17 C 1.715008 6.301588 9.520812 4.941142 5.873327 18 C 2.541795 6.309949 8.755333 4.027015 5.291362 19 C 8.184294 11.505243 12.136650 7.887248 9.074482 20 C 3.980050 7.583432 9.425496 4.684662 5.985497 21 C 4.700578 8.667192 10.764118 5.997303 6.957303 22 C 6.075184 9.887778 11.541236 6.875761 7.859539 23 C 6.759742 10.151653 11.114072 6.677720 7.912906 24 C 6.290349 9.249820 9.823169 5.530471 7.073657 25 C 4.973047 7.935994 8.908641 4.401236 6.062615 26 C 5.254617 2.376096 3.627787 2.357450 2.959182 27 C 6.423532 3.626557 2.351142 2.646959 3.573193 28 C 7.602385 4.082313 1.346221 4.033411 4.572789 29 C 7.848040 3.620392 2.355802 4.946215 5.047395 30 C 6.926008 2.346963 3.614025 4.796700 4.630431 31 C 5.593396 1.355755 4.073021 3.684327 3.624063 32 H 7.990440 6.877584 6.529547 4.707146 3.122692 33 H 6.731191 3.350259 4.847981 4.242484 2.133606 34 H 4.078722 4.769513 5.746848 0.978721 3.233351 35 H 2.858691 2.264887 6.244097 3.361105 4.106097 36 H 2.451175 7.213672 10.600532 6.002525 6.791749 37 H 4.426989 8.676866 11.295928 6.500944 7.200567 38 H 6.776864 10.749097 12.581769 7.894602 8.699196 39 H 7.115726 9.692989 9.660303 5.725952 7.413833 40 H 4.911151 7.321468 7.916533 3.567980 5.590031 41 H 6.561847 4.514926 2.593094 2.248154 3.693867 42 H 8.886860 4.508634 2.599507 5.991043 6.010114 43 H 7.367730 2.559751 4.514045 5.766746 5.367445 44 H 4.110070 2.312889 6.126611 3.364782 2.072521 45 H 3.472004 3.844040 6.735877 2.718546 2.046183 46 H 4.221931 4.646854 5.538519 2.603279 5.143159 47 H 3.518578 4.379709 6.626975 3.932860 5.938334 48 H 4.645939 3.475779 4.927480 3.337078 5.216350 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425385 6.386710 0.000000 9 N 9.077177 11.152963 7.617035 0.000000 10 C 1.321581 1.358163 5.705347 9.840593 0.000000 11 C 2.203459 1.321926 5.619706 11.234710 2.086501 12 C 2.430144 3.594924 3.343253 9.958545 3.466440 13 C 3.268890 4.341829 2.936435 9.933076 4.233639 14 C 4.598706 5.838930 2.467103 10.019527 5.690471 15 C 5.704052 6.832744 3.156640 10.327849 6.706621 16 C 4.708195 6.396354 1.304223 8.880048 5.965771 17 C 5.992444 7.999193 2.304994 7.760226 7.312924 18 C 5.202789 7.317342 1.376159 6.856218 6.506619 19 C 8.147487 10.283115 6.471358 1.163318 8.997968 20 C 5.569562 7.799475 2.454855 5.389542 6.791117 21 C 6.456266 8.713644 3.724394 4.831521 7.641292 22 C 7.169010 9.423206 4.867726 3.508992 8.243082 23 C 7.100862 9.303330 5.075132 2.592301 8.073260 24 C 6.302576 8.450166 4.238819 3.509436 7.269201 25 C 5.486532 7.659476 2.858237 4.832346 6.587872 26 C 3.959602 4.231504 4.394711 11.254137 4.543503 27 C 4.289006 4.257680 5.157695 11.403999 4.594846 28 C 5.353819 4.782508 6.512635 12.713147 5.406113 29 C 6.054525 5.257260 7.186388 13.811066 6.098991 30 C 5.826234 5.231675 6.663281 13.696181 6.059611 31 C 4.848669 4.738728 5.331458 12.483467 5.332387 32 H 2.100572 2.150610 6.330418 9.538977 1.081648 33 H 3.230984 2.150299 6.102725 12.178307 3.146632 34 H 3.239367 4.986426 1.873636 8.084748 4.352716 35 H 5.084337 6.086389 3.317777 10.925054 6.119329 36 H 6.856167 8.890902 3.348953 7.721970 8.166005 37 H 6.818406 9.037457 4.065940 5.637459 8.033577 38 H 7.989323 10.229624 5.828166 3.489829 9.034574 39 H 6.575476 8.599393 4.881096 3.491045 7.413984 40 H 5.105403 7.156254 2.511321 5.648468 6.174149 41 H 4.074548 4.326779 4.903110 10.588660 4.388483 42 H 6.991876 5.963109 8.262731 14.809050 6.906805 43 H 6.631279 5.922506 7.425802 14.614670 6.844028 44 H 3.262284 3.968152 4.053130 10.891618 4.125010 45 H 2.526147 4.200785 2.744777 9.134472 3.761676 46 H 5.590167 6.851049 2.959527 9.580958 6.574128 47 H 6.616996 7.836560 3.473134 10.541917 7.684214 48 H 6.029471 6.810231 4.157805 11.271592 6.880557 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323890 1.554237 0.000000 14 C 4.741924 2.545060 1.562885 0.000000 15 C 5.810788 3.913814 2.553485 1.532995 0.000000 16 C 5.413362 2.953079 2.505769 1.501871 2.481056 17 C 7.162045 4.732495 4.781465 3.914705 4.691985 18 C 6.617671 4.331326 4.226762 3.662040 4.345549 19 C 10.276603 8.882837 8.851084 8.889262 9.228540 20 C 7.318168 5.298785 5.225766 4.916219 5.464046 21 C 8.292585 6.322781 6.462312 6.129743 6.764066 22 C 9.163271 7.398759 7.523036 7.323994 7.872311 23 C 9.165378 7.597206 7.555395 7.514811 7.903338 24 C 8.293613 6.771895 6.533127 6.569728 6.831543 25 C 7.327811 5.581760 5.284440 5.209911 5.523919 26 C 3.187210 2.502790 1.520213 2.534749 3.001529 27 C 3.555859 3.558563 2.529320 3.631783 3.688253 28 C 4.184576 4.691409 3.804238 4.784255 4.697965 29 C 4.495107 5.048621 4.346950 5.135723 5.138534 30 C 4.203064 4.366668 3.844396 4.425733 4.666691 31 C 3.554309 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157677 6.595074 7.551894 33 H 1.080665 2.847929 3.525245 4.801867 5.820943 34 H 4.360291 2.662466 1.921360 2.473355 3.050389 35 H 4.864626 2.745434 2.170178 1.093068 2.158276 36 H 8.080579 5.685855 5.840303 4.953290 5.697779 37 H 8.532644 6.468026 6.753784 6.299235 7.052739 38 H 9.994883 8.253494 8.482996 8.258004 8.858137 39 H 8.549815 7.241495 6.880638 7.045292 7.165089 40 H 6.794012 5.116320 4.578768 4.582251 4.736414 41 H 3.860279 3.802168 2.722792 3.875185 3.838270 42 H 5.319192 6.093753 5.431267 6.189512 6.109928 43 H 4.867421 5.049419 4.694513 5.099548 5.380123 44 H 2.728883 1.090528 2.193458 2.812000 4.226494 45 H 3.310095 1.091126 2.181745 2.752681 4.187711 46 H 5.986664 4.210569 2.772101 2.166400 1.092386 47 H 6.772993 4.711738 3.507613 2.172392 1.092959 48 H 5.769032 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032218 2.500760 3.716843 1.403169 22 C 5.971913 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217454 5.715871 10.202886 6.705506 27 C 4.868911 7.214643 6.516518 10.420476 7.309294 28 C 6.129236 8.515843 7.875813 11.752680 8.693908 29 C 6.577104 8.976993 8.524247 12.810470 9.495459 30 C 5.864676 8.201586 7.933835 12.642360 9.045035 31 C 4.513857 6.829839 6.574510 11.406908 7.713146 32 H 6.755940 7.922135 7.025856 8.792120 7.098732 33 H 5.677228 7.564792 7.155648 11.189753 8.006919 34 H 2.414119 4.133191 3.109911 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824488 2.746924 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409026 39 H 6.175169 5.882377 4.631258 2.673436 3.409732 40 H 3.766758 4.026796 2.681293 4.593474 2.152925 41 H 4.889415 7.110837 6.237091 9.648542 6.840814 42 H 7.644919 10.048518 9.604234 13.825680 10.568111 43 H 6.509879 8.765168 8.638857 13.542564 9.826034 44 H 3.360263 5.081024 4.953754 9.799818 6.063665 45 H 2.558335 3.871793 3.485467 8.044572 4.414994 46 H 2.756293 4.798092 4.169253 8.518654 5.050777 47 H 2.703065 4.532844 4.421249 9.433379 5.597159 48 H 3.435157 5.726938 5.397136 10.189863 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968309 9.000091 8.949855 7.850095 6.650126 27 C 8.627744 9.521515 9.269802 8.058643 6.990216 28 C 10.014044 10.905858 10.628786 9.396882 8.355509 29 C 10.780563 11.773506 11.623183 10.445107 9.320362 30 C 10.267460 11.363722 11.377371 10.291981 9.074172 31 C 8.911802 10.034678 10.111073 9.076999 7.824287 32 H 7.857778 8.289028 8.012361 7.262584 6.775665 33 H 9.011306 9.968469 10.027313 9.136191 8.088048 34 H 5.030845 5.921349 5.768618 4.661699 3.471572 35 H 6.797867 8.064043 8.383722 7.524547 6.151347 36 H 2.940021 4.261493 5.278809 5.290272 4.290409 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175345 8.952795 8.569352 7.307116 6.342397 42 H 11.859154 12.839651 12.659854 11.461984 10.360774 43 H 11.003039 12.152176 12.248667 11.208368 9.957002 44 H 7.009260 8.164458 8.485027 7.726642 6.497994 45 H 5.333803 6.431463 6.739754 6.042074 4.861283 46 H 6.415247 7.394211 7.256320 6.089859 4.862512 47 H 6.811413 7.960730 8.092708 7.110420 5.798603 48 H 7.818389 8.910807 8.889411 7.764957 6.488747 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510016 5.415665 6.192560 6.978529 7.052489 33 H 3.027614 3.504118 3.871779 3.856801 3.417808 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761654 4.047872 5.008921 5.062020 4.101706 36 H 7.271856 8.290300 9.587220 10.018905 9.199184 37 H 8.272491 9.073943 10.447280 11.099682 10.461626 38 H 9.975702 10.540543 11.925855 12.764758 12.310672 39 H 8.076091 8.098274 9.380654 10.521401 10.511085 40 H 5.840851 6.068449 7.411631 8.423094 8.265754 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958909 4.029720 45 H 3.453155 4.465319 5.684102 6.108456 5.413440 46 H 3.330106 3.685637 4.786438 5.491672 5.258172 47 H 4.009355 4.749063 5.679866 6.002822 5.434004 48 H 2.665143 3.207544 3.967096 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367493 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980542 4.932097 0.000000 35 H 2.821925 7.100081 4.716068 3.479358 0.000000 36 H 7.828972 8.726838 8.489349 5.173014 5.219205 37 H 9.082134 8.318469 9.186189 5.559768 6.815243 38 H 10.966865 9.037756 10.804989 6.943628 8.936746 39 H 9.374903 7.315669 9.416726 4.961805 8.060795 40 H 7.074134 6.428969 7.512116 2.703600 5.604225 41 H 3.371227 5.059675 4.087970 3.175955 4.531264 42 H 3.392060 7.736229 4.618913 6.934166 6.071243 43 H 2.137743 7.857231 3.942996 6.552919 4.572524 44 H 2.796424 5.163137 2.685923 3.641472 2.566117 45 H 4.096030 4.612442 3.793745 2.552436 3.055016 46 H 4.260372 7.308495 6.156636 2.616854 3.063772 47 H 4.433687 8.528815 6.746338 3.864066 2.517577 48 H 3.080086 7.765521 5.621146 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757200 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732869 9.992842 7.244908 5.378735 42 H 11.087038 12.184209 13.835375 11.496074 9.443895 43 H 9.714276 11.113969 13.068399 11.479275 9.188708 44 H 5.967032 7.011914 8.965499 8.253137 6.074425 45 H 4.770638 5.427609 7.243589 6.627015 4.574470 46 H 5.814314 6.861340 8.425340 6.309369 3.968366 47 H 5.432842 7.012125 8.900829 7.515774 5.117362 48 H 6.732158 8.111853 9.907822 8.018684 5.635094 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955478 4.508715 0.000000 45 H 4.539952 7.164071 6.067125 1.773242 0.000000 46 H 3.523952 6.455656 6.093240 4.759036 4.400001 47 H 4.917070 6.926143 6.014926 4.912510 4.844436 48 H 3.562908 5.188881 4.586888 4.420658 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970113440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426078921 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000009 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1784. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2400 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1784. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2771 368. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000253 -0.000003021 -0.000001876 2 9 -0.000000489 -0.000001550 -0.000000897 3 9 0.000002138 0.000002688 0.000001311 4 8 0.000000651 0.000000739 0.000000421 5 7 -0.000002111 0.000000584 0.000000964 6 7 -0.000002301 0.000001496 0.000001299 7 7 -0.000002650 0.000002187 0.000002031 8 7 0.000000441 -0.000000871 -0.000000708 9 7 0.000000097 0.000001886 0.000001184 10 6 -0.000002720 0.000002335 0.000001924 11 6 -0.000002357 0.000001086 0.000001201 12 6 -0.000001379 -0.000000307 0.000000050 13 6 0.000000065 -0.000000147 -0.000000117 14 6 0.000000775 -0.000001243 -0.000000990 15 6 0.000002283 -0.000001131 -0.000001183 16 6 0.000000433 -0.000001658 -0.000001084 17 6 -0.000000395 -0.000002589 -0.000001575 18 6 0.000000004 -0.000001409 -0.000000923 19 6 0.000000066 0.000001325 0.000000829 20 6 0.000000013 -0.000000720 -0.000000483 21 6 -0.000000727 -0.000001130 -0.000000546 22 6 -0.000000725 -0.000000453 -0.000000151 23 6 0.000000113 0.000000607 0.000000384 24 6 0.000000794 0.000001050 0.000000538 25 6 0.000000765 0.000000385 0.000000075 26 6 0.000000511 0.000000201 0.000000020 27 6 0.000001167 0.000001295 0.000000627 28 6 0.000001489 0.000001653 0.000000743 29 6 0.000001132 0.000000928 0.000000378 30 6 0.000000453 -0.000000159 -0.000000166 31 6 0.000000190 -0.000000490 -0.000000373 32 1 -0.000003023 0.000003036 0.000002527 33 1 -0.000002318 0.000000753 0.000000854 34 1 0.000000553 0.000000476 0.000000155 35 1 0.000000366 -0.000001963 -0.000001325 36 1 -0.000000724 -0.000003181 -0.000001915 37 1 -0.000001313 -0.000001966 -0.000000993 38 1 -0.000001264 -0.000000776 -0.000000241 39 1 0.000001364 0.000001899 0.000000942 40 1 0.000001327 0.000000691 0.000000188 41 1 0.000001469 0.000001878 0.000000919 42 1 0.000001390 0.000001225 0.000000509 43 1 0.000000178 -0.000000749 -0.000000513 44 1 -0.000001838 -0.000001014 -0.000000276 45 1 -0.000001702 -0.000000655 -0.000000102 46 1 0.000002720 -0.000000408 -0.000000787 47 1 0.000002735 -0.000001895 -0.000001750 48 1 0.000002605 -0.000000920 -0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003181 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000025 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 17 76 DE= -2.27D-12 DEPred=-6.90D-12 R= 3.29D-01 Trust test= 3.29D-01 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00237 0.00289 0.00342 0.00460 0.00726 Eigenvalues --- 0.00872 0.00959 0.01502 0.01592 0.01656 Eigenvalues --- 0.01813 0.01899 0.02044 0.02065 0.02124 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02237 0.02242 0.02281 0.02290 0.02444 Eigenvalues --- 0.02490 0.02552 0.03198 0.03579 0.04699 Eigenvalues --- 0.04804 0.04893 0.05226 0.05527 0.05564 Eigenvalues --- 0.05638 0.06048 0.06449 0.06727 0.07276 Eigenvalues --- 0.07346 0.08458 0.08481 0.09378 0.12667 Eigenvalues --- 0.15251 0.15673 0.15754 0.15898 0.15987 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16016 Eigenvalues --- 0.16030 0.16090 0.16156 0.17042 0.18424 Eigenvalues --- 0.19331 0.20587 0.21171 0.22010 0.22095 Eigenvalues --- 0.22630 0.22959 0.23439 0.23689 0.23959 Eigenvalues --- 0.24363 0.24744 0.24919 0.24969 0.25055 Eigenvalues --- 0.25227 0.25591 0.25786 0.25977 0.27362 Eigenvalues --- 0.27923 0.29420 0.29740 0.30198 0.30557 Eigenvalues --- 0.31865 0.33502 0.34393 0.34470 0.34568 Eigenvalues --- 0.34618 0.34755 0.34917 0.34978 0.35301 Eigenvalues --- 0.35363 0.35387 0.35412 0.35431 0.35450 Eigenvalues --- 0.35679 0.35924 0.35995 0.36563 0.37075 Eigenvalues --- 0.41105 0.41446 0.42128 0.42246 0.42341 Eigenvalues --- 0.42867 0.43745 0.45379 0.46240 0.46533 Eigenvalues --- 0.46852 0.46937 0.47137 0.47318 0.47766 Eigenvalues --- 0.47999 0.48411 0.49601 0.50323 0.52258 Eigenvalues --- 0.52861 0.54141 0.54635 0.56051 0.59396 Eigenvalues --- 0.64003 0.67664 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.30961228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36733071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -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 0.000101 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.591656D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983386 6.705347 2 9 0 -2.015821 10.796393 2.824372 3 9 0 2.461906 9.478491 0.052738 4 8 0 1.049061 8.394235 4.505519 5 7 0 1.083587 11.158337 5.096602 6 7 0 2.107069 10.873407 5.928140 7 7 0 2.704444 12.485582 4.457012 8 7 0 -0.529293 7.361552 6.476196 9 7 0 3.815249 4.266440 11.913518 10 6 0 3.051371 11.696181 5.506342 11 6 0 1.457803 12.111879 4.225240 12 6 0 -0.144641 10.403716 5.144055 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387742 8.321470 4.371862 15 6 0 -1.376300 7.099208 3.446650 16 6 0 -1.519538 7.873713 5.799364 17 6 0 -2.201486 7.296348 8.061288 18 6 0 -0.888086 7.035864 7.764222 19 6 0 3.016504 4.738425 11.211703 20 6 0 0.111994 6.451376 8.664037 21 6 0 -0.089777 6.418173 10.052226 22 6 0 0.857426 5.854163 10.892027 23 6 0 2.034943 5.317659 10.349718 24 6 0 2.252419 5.352692 8.964999 25 6 0 1.295660 5.915999 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202550 9.324513 2.032177 28 6 0 1.349008 9.801973 0.737667 29 6 0 0.392145 10.601094 0.127931 30 6 0 -0.751298 10.927088 0.851522 31 6 0 -0.895476 10.448479 2.144773 32 1 0 4.023665 11.731592 5.978943 33 1 0 0.798768 12.498482 3.461009 34 1 0 0.851649 7.943414 5.351500 35 1 0 -2.242824 8.955949 4.124740 36 1 0 -2.739600 7.103857 8.978920 37 1 0 -0.985787 6.852590 10.484247 38 1 0 0.697614 5.833793 11.965112 39 1 0 3.164679 4.936674 8.549749 40 1 0 1.455253 5.938350 7.061681 41 1 0 1.971918 8.707466 2.479582 42 1 0 0.541092 10.957475 -0.885619 43 1 0 -1.532120 11.548539 0.425907 44 1 0 -0.974359 11.057414 4.872951 45 1 0 -0.277745 10.078347 6.177000 46 1 0 -0.497673 6.482885 3.650285 47 1 0 -2.273080 6.493711 3.600655 48 1 0 -1.346263 7.412249 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892339 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622499 4.241476 4.795727 0.000000 5 N 5.413715 3.860098 5.492013 2.826805 0.000000 6 N 5.915549 5.161155 6.049137 3.047872 1.349132 7 N 7.603653 5.272549 5.338450 4.413816 2.190396 8 N 2.553814 5.229122 7.395236 2.727857 4.349740 9 N 9.344983 12.619597 13.025940 8.920142 10.071274 10 C 7.196428 5.803362 5.916707 3.989203 2.080706 11 C 6.559601 3.969759 5.035149 3.750533 1.344824 12 C 4.052619 3.006067 5.794104 2.422946 1.442306 13 C 4.016751 2.878652 4.879846 1.404901 2.474774 14 C 2.853896 2.985708 5.900282 2.441551 3.831518 15 C 3.744740 3.803340 5.649022 2.946299 5.024929 16 C 1.735412 4.199873 7.172929 2.922787 4.249575 17 C 1.715008 6.301593 9.520811 4.941144 5.873332 18 C 2.541795 6.309951 8.755333 4.027016 5.291358 19 C 8.184294 11.505241 12.136651 7.887248 9.074464 20 C 3.980050 7.583433 9.425496 4.684663 5.985488 21 C 4.700577 8.667198 10.764126 5.997311 6.957309 22 C 6.075184 9.887782 11.541243 6.875767 7.859540 23 C 6.759743 10.151652 11.114073 6.677720 7.912889 24 C 6.290351 9.249814 9.823162 5.530463 7.073626 25 C 4.973048 7.935987 8.908633 4.401227 6.062584 26 C 5.254621 2.376096 3.627787 2.357450 2.959187 27 C 6.423533 3.626557 2.351142 2.646960 3.573200 28 C 7.602386 4.082314 1.346221 4.033411 4.572798 29 C 7.848041 3.620392 2.355802 4.946215 5.047405 30 C 6.926011 2.346963 3.614025 4.796701 4.630441 31 C 5.593401 1.355755 4.073021 3.684327 3.624070 32 H 7.990438 6.877594 6.529584 4.707143 3.122692 33 H 6.731212 3.350272 4.847957 4.242463 2.133606 34 H 4.078724 4.769512 5.746848 0.978721 3.233341 35 H 2.858691 2.264889 6.244096 3.361105 4.106098 36 H 2.451174 7.213677 10.600532 6.002528 6.791756 37 H 4.426988 8.676879 11.295942 6.500958 7.200589 38 H 6.776863 10.749105 12.581781 7.894613 8.699205 39 H 7.115728 9.692978 9.660289 5.725938 7.413788 40 H 4.911154 7.321457 7.916516 3.567959 5.589985 41 H 6.561847 4.514926 2.593094 2.248155 3.693872 42 H 8.886861 4.508634 2.599507 5.991043 6.010126 43 H 7.367734 2.559751 4.514045 5.766747 5.367455 44 H 4.110088 2.312887 6.126611 3.364782 2.072522 45 H 3.472012 3.844035 6.735881 2.718547 2.046182 46 H 4.221925 4.646854 5.538511 2.603281 5.143157 47 H 3.518566 4.379711 6.626969 3.932861 5.938333 48 H 4.645932 3.475779 4.927474 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425370 6.386694 0.000000 9 N 9.077150 11.152923 7.617035 0.000000 10 C 1.321581 1.358163 5.705329 9.840552 0.000000 11 C 2.203459 1.321926 5.619694 11.234683 2.086501 12 C 2.430143 3.594925 3.343250 9.958540 3.466440 13 C 3.268895 4.341826 2.936434 9.933075 4.233640 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704054 6.832740 3.156643 10.327857 6.706621 16 C 4.708188 6.396349 1.304223 8.880048 5.965763 17 C 5.992439 7.999195 2.304994 7.760226 7.312919 18 C 5.202777 7.317332 1.376160 6.856218 6.506604 19 C 8.147460 10.283077 6.471359 1.163318 8.997929 20 C 5.569543 7.799455 2.454855 5.389543 6.791093 21 C 6.456263 8.713642 3.724396 4.831521 7.641286 22 C 7.169002 9.423196 4.867728 3.508992 8.243068 23 C 7.100837 9.303298 5.075133 2.592301 8.073225 24 C 6.302534 8.450113 4.238818 3.509436 7.269147 25 C 5.486492 7.659428 2.858236 4.832347 6.587822 26 C 3.959616 4.231508 4.394710 11.254136 4.543515 27 C 4.289028 4.257684 5.157693 11.403999 4.594864 28 C 5.353844 4.782519 6.512633 12.713148 5.406138 29 C 6.054548 5.257277 7.186387 13.811066 6.099017 30 C 5.826251 5.231694 6.663280 13.696180 6.059633 31 C 4.848681 4.738741 5.331458 12.483466 5.332402 32 H 2.100572 2.150610 6.330398 9.538926 1.081648 33 H 3.230984 2.150299 6.102717 12.178283 3.146632 34 H 3.239360 4.986407 1.873635 8.084748 4.352702 35 H 5.084336 6.086393 3.317776 10.925054 6.119330 36 H 6.856162 8.890908 3.348953 7.721971 8.166001 37 H 6.818418 9.037476 4.065944 5.637458 8.033589 38 H 7.989324 10.229626 5.828168 3.489828 9.034571 39 H 6.575422 8.599322 4.881094 3.491046 7.413913 40 H 5.105347 7.156189 2.511318 5.648467 6.174082 41 H 4.074570 4.326775 4.903108 10.588661 4.388498 42 H 6.991900 5.963129 8.262730 14.809050 6.906834 43 H 6.631295 5.922528 7.425801 14.614669 6.844049 44 H 3.262282 3.968156 4.053132 10.891615 4.125010 45 H 2.526141 4.200785 2.744772 9.134468 3.761672 46 H 5.590169 6.851039 2.959532 9.580968 6.574125 47 H 6.616996 7.836556 3.473137 10.541925 7.684212 48 H 6.029479 6.810231 4.157809 11.271601 6.880562 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413361 2.953081 2.505770 1.501871 2.481056 17 C 7.162053 4.732504 4.781469 3.914705 4.691981 18 C 6.617667 4.331329 4.226764 3.662041 4.345549 19 C 10.276577 8.882832 8.851084 8.889264 9.228547 20 C 7.318156 5.298785 5.225766 4.916220 5.464050 21 C 8.292591 6.322793 6.462320 6.129746 6.764066 22 C 9.163270 7.398767 7.523043 7.323997 7.872313 23 C 9.165356 7.597202 7.555394 7.514813 7.903344 24 C 8.293573 6.771880 6.533119 6.569728 6.831552 25 C 7.327774 5.581744 5.284431 5.209910 5.523928 26 C 3.187208 2.502791 1.520213 2.534748 3.001528 27 C 3.555852 3.558565 2.529320 3.631781 3.688249 28 C 4.184574 4.691411 3.804238 4.784252 4.697960 29 C 4.495112 5.048623 4.346950 5.135722 5.138530 30 C 4.203073 4.366668 3.844396 4.425732 4.666689 31 C 3.554316 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157680 6.595072 7.551895 33 H 1.080665 2.847931 3.525235 4.801866 5.820935 34 H 4.360273 2.662464 1.921360 2.473356 3.050393 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080590 5.685866 5.840307 4.953290 5.697774 37 H 8.532667 6.468050 6.753798 6.299239 7.052737 38 H 9.994892 8.253509 8.483006 8.258007 8.858137 39 H 8.549758 7.241471 6.880625 7.045290 7.165101 40 H 6.793958 5.116292 4.578751 4.582249 4.736427 41 H 3.860267 3.802171 2.722792 3.875182 3.838265 42 H 5.319199 6.093755 5.431267 6.189510 6.109923 43 H 4.867434 5.049420 4.694513 5.099548 5.380122 44 H 2.728889 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187709 46 H 5.986654 4.210569 2.772100 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971915 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715873 10.202886 6.705507 27 C 4.868909 7.214644 6.516518 10.420476 7.309295 28 C 6.129235 8.515844 7.875813 11.752680 8.693909 29 C 6.577103 8.976994 8.524247 12.810470 9.495459 30 C 5.864677 8.201588 7.933836 12.642359 9.045035 31 C 4.513858 6.829843 6.574512 11.406907 7.713147 32 H 6.755929 7.922124 7.025836 8.792072 7.098702 33 H 5.677230 7.564806 7.155649 11.189731 8.006912 34 H 2.414119 4.133192 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611605 2.942188 37 H 4.824491 2.746921 2.727942 4.584454 2.163159 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889413 7.110837 6.237090 9.648543 6.840815 42 H 7.644918 10.048519 9.604235 13.825680 10.568111 43 H 6.509880 8.765171 8.638859 13.542563 9.826035 44 H 3.360270 5.081039 4.953762 9.799816 6.063669 45 H 2.558334 3.871801 3.485469 8.044568 4.414994 46 H 2.756293 4.798088 4.169255 8.518663 5.050782 47 H 2.703063 4.532836 4.421248 9.433387 5.597161 48 H 3.435157 5.726935 5.397137 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968317 9.000097 8.949855 7.850088 6.650118 27 C 8.627752 9.521522 9.269803 8.058636 6.990208 28 C 10.014052 10.905865 10.628787 9.396875 8.355501 29 C 10.780571 11.773513 11.623184 10.445100 9.320355 30 C 10.267468 11.363728 11.377371 10.291974 9.074165 31 C 8.911809 10.034683 10.111073 9.076992 7.824280 32 H 7.857765 8.289007 8.012317 7.262521 6.775608 33 H 9.011316 9.968473 10.027295 9.136155 8.088015 34 H 5.030852 5.921355 5.768618 4.661692 3.471563 35 H 6.797868 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175353 8.952802 8.569353 7.307108 6.342388 42 H 11.859162 12.839658 12.659854 11.461977 10.360767 43 H 11.003047 12.152182 12.248666 11.208361 9.956996 44 H 7.009275 8.164468 8.485026 7.726630 6.497983 45 H 5.333816 6.431472 6.739752 6.042060 4.861268 46 H 6.415249 7.394215 7.256328 6.089871 4.862524 47 H 6.811409 7.960729 8.092714 7.110433 5.798616 48 H 7.818391 8.910810 8.889418 7.764966 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510031 5.415689 6.192592 6.978561 7.052514 33 H 3.027601 3.504095 3.871759 3.856791 3.417808 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761654 4.047871 5.008920 5.062020 4.101706 36 H 7.271860 8.290301 9.587221 10.018907 9.199187 37 H 8.272505 9.073957 10.447294 11.099696 10.461640 38 H 9.975712 10.540554 11.925867 12.764769 12.310682 39 H 8.076078 8.098260 9.380641 10.521388 10.511072 40 H 5.840835 6.068432 7.411615 8.423080 8.265740 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976415 4.906602 4.958908 4.029718 45 H 3.453155 4.465321 5.684105 6.108457 5.413440 46 H 3.330104 3.685631 4.786431 5.491666 5.258169 47 H 4.009354 4.749059 5.679861 6.002818 5.434003 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367511 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428419 4.980528 4.932078 0.000000 35 H 2.821926 7.100081 4.716075 3.479358 0.000000 36 H 7.828976 8.726829 8.489368 5.173017 5.219205 37 H 9.082147 8.318475 9.186218 5.559780 6.815247 38 H 10.966874 9.037747 10.805003 6.943637 8.936749 39 H 9.374891 7.315587 9.416674 4.961793 8.060792 40 H 7.074121 6.428897 7.512067 2.703579 5.604222 41 H 3.371227 5.059697 4.087943 3.175955 4.531262 42 H 3.392060 7.736264 4.618904 6.934166 6.071242 43 H 2.137743 7.857256 3.943004 6.552919 4.572525 44 H 2.796423 5.163137 2.685933 3.641471 2.566121 45 H 4.096028 4.612437 3.793750 2.552435 3.055010 46 H 4.260370 7.308493 6.156622 2.616858 3.063773 47 H 4.433687 8.528813 6.746334 3.864069 2.517577 48 H 3.080085 7.765529 5.621138 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304077 4.963808 4.307661 0.000000 40 H 4.757205 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732883 9.992854 7.244893 5.378716 42 H 11.087039 12.184223 13.835386 11.496061 9.443881 43 H 9.714280 11.113983 13.068408 11.479263 9.188695 44 H 5.967049 7.011941 8.965516 8.253117 6.074403 45 H 4.770647 5.427634 7.243605 6.626992 4.574443 46 H 5.814309 6.861339 8.425342 6.309385 3.968383 47 H 5.432832 7.012115 8.900824 7.515792 5.117382 48 H 6.732153 8.111852 9.907824 8.018695 5.635105 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955476 4.508713 0.000000 45 H 4.539956 7.164073 6.067123 1.773242 0.000000 46 H 3.523945 6.455649 6.093237 4.759039 4.400001 47 H 4.917065 6.926139 6.014925 4.912514 4.844433 48 H 3.562904 5.188876 4.586886 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970422700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426388328 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000008 -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 3.33D-15 for 3449. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1103 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3027 2458. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000169 -0.000003048 -0.000001898 2 9 -0.000000464 -0.000001571 -0.000000929 3 9 0.000002171 0.000002699 0.000001286 4 8 0.000000621 0.000000789 0.000000238 5 7 -0.000002027 0.000000812 0.000000758 6 7 -0.000002140 0.000001363 0.000001376 7 7 -0.000002884 0.000002143 0.000001926 8 7 0.000000381 -0.000000906 -0.000000675 9 7 0.000000098 0.000001877 0.000001186 10 6 -0.000002698 0.000002276 0.000002045 11 6 -0.000002426 0.000001188 0.000001237 12 6 -0.000001465 -0.000000456 0.000000018 13 6 0.000000227 -0.000000100 -0.000000145 14 6 0.000000752 -0.000001336 -0.000000927 15 6 0.000002319 -0.000001049 -0.000001103 16 6 0.000000325 -0.000001635 -0.000001156 17 6 -0.000000436 -0.000002529 -0.000001618 18 6 0.000000023 -0.000001437 -0.000000871 19 6 -0.000000038 0.000001399 0.000000718 20 6 0.000000028 -0.000000723 -0.000000410 21 6 -0.000000715 -0.000001101 -0.000000606 22 6 -0.000000491 -0.000000537 -0.000000225 23 6 0.000000029 0.000000631 0.000000473 24 6 0.000000749 0.000001035 0.000000633 25 6 0.000000794 0.000000333 0.000000098 26 6 0.000000500 0.000000228 0.000000070 27 6 0.000001244 0.000001304 0.000000561 28 6 0.000001395 0.000001637 0.000000865 29 6 0.000001169 0.000000943 0.000000340 30 6 0.000000515 -0.000000169 -0.000000217 31 6 0.000000092 -0.000000484 -0.000000297 32 1 -0.000002988 0.000003048 0.000002533 33 1 -0.000002268 0.000000720 0.000000940 34 1 0.000000562 0.000000395 0.000000275 35 1 0.000000344 -0.000001954 -0.000001338 36 1 -0.000000674 -0.000003196 -0.000001886 37 1 -0.000001326 -0.000001921 -0.000000996 38 1 -0.000001262 -0.000000747 -0.000000269 39 1 0.000001329 0.000001879 0.000000942 40 1 0.000001301 0.000000680 0.000000156 41 1 0.000001456 0.000001885 0.000000921 42 1 0.000001379 0.000001225 0.000000528 43 1 0.000000162 -0.000000750 -0.000000516 44 1 -0.000001825 -0.000000998 -0.000000340 45 1 -0.000001709 -0.000000594 -0.000000035 46 1 0.000002709 -0.000000407 -0.000000796 47 1 0.000002723 -0.000001923 -0.000001764 48 1 0.000002607 -0.000000919 -0.000001106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003196 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000038 Search for a local minimum. Step number 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 17 77 DE= 1.00D-11 DEPred=-5.59D-12 R=-1.79D+00 Trust test=-1.79D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00296 0.00352 0.00496 0.00664 Eigenvalues --- 0.00877 0.00964 0.01508 0.01594 0.01655 Eigenvalues --- 0.01813 0.01899 0.02044 0.02065 0.02124 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02280 0.02292 0.02443 Eigenvalues --- 0.02492 0.02568 0.03200 0.03579 0.04700 Eigenvalues --- 0.04807 0.04905 0.05225 0.05521 0.05557 Eigenvalues --- 0.05638 0.06044 0.06455 0.06710 0.07207 Eigenvalues --- 0.07332 0.08452 0.08485 0.09379 0.12647 Eigenvalues --- 0.15134 0.15663 0.15759 0.15894 0.15987 Eigenvalues --- 0.15999 0.16001 0.16003 0.16008 0.16016 Eigenvalues --- 0.16030 0.16093 0.16147 0.16999 0.18416 Eigenvalues --- 0.19281 0.20648 0.21148 0.22009 0.22129 Eigenvalues --- 0.22667 0.22963 0.23427 0.23691 0.23951 Eigenvalues --- 0.24371 0.24746 0.24919 0.24970 0.25057 Eigenvalues --- 0.25224 0.25588 0.25788 0.25971 0.27384 Eigenvalues --- 0.27890 0.29428 0.29743 0.30206 0.30549 Eigenvalues --- 0.31862 0.33508 0.34389 0.34469 0.34563 Eigenvalues --- 0.34619 0.34756 0.34906 0.34976 0.35302 Eigenvalues --- 0.35363 0.35388 0.35415 0.35431 0.35450 Eigenvalues --- 0.35678 0.35924 0.35992 0.36565 0.37067 Eigenvalues --- 0.40905 0.41439 0.42162 0.42214 0.42341 Eigenvalues --- 0.42875 0.43715 0.45377 0.46321 0.46539 Eigenvalues --- 0.46851 0.46956 0.47134 0.47296 0.47758 Eigenvalues --- 0.47988 0.48357 0.49609 0.50243 0.52263 Eigenvalues --- 0.52860 0.54145 0.54683 0.56050 0.59395 Eigenvalues --- 0.63933 0.67624 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.84548131D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52381114D-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 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000022 0.000004 NO Predicted change in Energy=-1.011644D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995616 7.983398 6.705350 2 9 0 -2.015821 10.796382 2.824369 3 9 0 2.461922 9.478505 0.052750 4 8 0 1.049064 8.394233 4.505522 5 7 0 1.083578 11.158343 5.096598 6 7 0 2.107073 10.873414 5.928121 7 7 0 2.704415 12.485612 4.457004 8 7 0 -0.529293 7.361544 6.476195 9 7 0 3.815240 4.266417 11.913514 10 6 0 3.051361 11.696202 5.506322 11 6 0 1.457775 12.111899 4.225243 12 6 0 -0.144643 10.403712 5.144056 13 6 0 -0.084434 9.167516 4.203925 14 6 0 -1.387739 8.321464 4.371862 15 6 0 -1.376291 7.099201 3.446651 16 6 0 -1.519537 7.873710 5.799364 17 6 0 -2.201481 7.296361 8.061293 18 6 0 -0.888084 7.035866 7.764224 19 6 0 3.016497 4.738407 11.211700 20 6 0 0.111994 6.451374 8.664038 21 6 0 -0.089763 6.418198 10.052230 22 6 0 0.857438 5.854182 10.892030 23 6 0 2.034938 5.317646 10.349717 24 6 0 2.252399 5.352651 8.964995 25 6 0 1.295643 5.915964 8.134335 26 6 0 0.061841 9.644872 2.768034 27 6 0 1.202559 9.324518 2.032184 28 6 0 1.349020 9.801981 0.737675 29 6 0 0.392155 10.601098 0.127936 30 6 0 -0.751293 10.927085 0.851523 31 6 0 -0.895473 10.448474 2.144773 32 1 0 4.023661 11.731617 5.978912 33 1 0 0.798728 12.498505 3.461024 34 1 0 0.851651 7.943409 5.351502 35 1 0 -2.242821 8.955940 4.124736 36 1 0 -2.739593 7.103877 8.978928 37 1 0 -0.985759 6.852642 10.484252 38 1 0 0.697638 5.833834 11.965117 39 1 0 3.164647 4.936608 8.549741 40 1 0 1.455225 5.938295 7.061676 41 1 0 1.971929 8.707475 2.479591 42 1 0 0.541104 10.957481 -0.885613 43 1 0 -1.532116 11.548533 0.425906 44 1 0 -0.974367 11.057405 4.872953 45 1 0 -0.277743 10.078345 6.177002 46 1 0 -0.497664 6.482880 3.650290 47 1 0 -2.273070 6.493703 3.600653 48 1 0 -1.346250 7.412240 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892330 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622496 4.241476 4.795727 0.000000 5 N 5.413704 3.860093 5.492002 2.826811 0.000000 6 N 5.915548 5.161150 6.049106 3.047869 1.349132 7 N 7.603641 5.272536 5.338441 4.413833 2.190396 8 N 2.553814 5.229122 7.395238 2.727858 4.349750 9 N 9.344981 12.619599 13.025938 8.920142 10.071294 10 C 7.196424 5.803351 5.916677 3.989209 2.080706 11 C 6.559584 3.969748 5.035154 3.750552 1.344824 12 C 4.052605 3.006068 5.794100 2.422946 1.442306 13 C 4.016746 2.878652 4.879846 1.404900 2.474774 14 C 2.853897 2.985707 5.900285 2.441551 3.831519 15 C 3.744749 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199870 7.172932 2.922787 4.249577 17 C 1.715008 6.301587 9.520812 4.941141 5.873325 18 C 2.541795 6.309948 8.755333 4.027014 5.291361 19 C 8.184293 11.505243 12.136649 7.887248 9.074482 20 C 3.980050 7.583431 9.425496 4.684662 5.985497 21 C 4.700578 8.667189 10.764116 5.997300 6.957298 22 C 6.075185 9.887776 11.541234 6.875758 7.859535 23 C 6.759742 10.151653 11.114072 6.677720 7.912906 24 C 6.290349 9.249822 9.823171 5.530473 7.073662 25 C 4.973046 7.935995 8.908644 4.401239 6.062620 26 C 5.254617 2.376096 3.627787 2.357450 2.959181 27 C 6.423532 3.626557 2.351142 2.646959 3.573192 28 C 7.602385 4.082313 1.346221 4.033411 4.572788 29 C 7.848039 3.620392 2.355802 4.946215 5.047394 30 C 6.926007 2.346963 3.614025 4.796700 4.630431 31 C 5.593395 1.355755 4.073021 3.684327 3.624062 32 H 7.990438 6.877583 6.529544 4.707147 3.122692 33 H 6.731188 3.350259 4.847984 4.242486 2.133606 34 H 4.078722 4.769513 5.746848 0.978721 3.233352 35 H 2.858690 2.264886 6.244098 3.361105 4.106097 36 H 2.451175 7.213670 10.600532 6.002524 6.791746 37 H 4.426989 8.676862 11.295925 6.500940 7.200559 38 H 6.776864 10.749093 12.581765 7.894599 8.699189 39 H 7.115726 9.692992 9.660307 5.725956 7.413841 40 H 4.911151 7.321471 7.916538 3.567986 5.590041 41 H 6.561847 4.514926 2.593094 2.248154 3.693866 42 H 8.886860 4.508634 2.599507 5.991043 6.010113 43 H 7.367729 2.559751 4.514045 5.766746 5.367445 44 H 4.110066 2.312889 6.126611 3.364782 2.072521 45 H 3.472001 3.844040 6.735877 2.718546 2.046183 46 H 4.221933 4.646854 5.538521 2.603279 5.143159 47 H 3.518581 4.379708 6.626977 3.932860 5.938334 48 H 4.645940 3.475779 4.927481 3.337078 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425386 6.386711 0.000000 9 N 9.077178 11.152965 7.617034 0.000000 10 C 1.321581 1.358163 5.705348 9.840596 0.000000 11 C 2.203459 1.321926 5.619707 11.234712 2.086501 12 C 2.430144 3.594924 3.343253 9.958545 3.466441 13 C 3.268890 4.341830 2.936435 9.933076 4.233639 14 C 4.598706 5.838930 2.467102 10.019526 5.690472 15 C 5.704051 6.832745 3.156639 10.327847 6.706621 16 C 4.708195 6.396354 1.304223 8.880047 5.965771 17 C 5.992443 7.999191 2.304994 7.760225 7.312922 18 C 5.202789 7.317342 1.376159 6.856217 6.506619 19 C 8.147488 10.283117 6.471358 1.163318 8.997970 20 C 5.569562 7.799475 2.454855 5.389542 6.791118 21 C 6.456261 8.713639 3.724394 4.831521 7.641287 22 C 7.169007 9.423202 4.867726 3.508992 8.243078 23 C 7.100863 9.303332 5.075132 2.592301 8.073262 24 C 6.302582 8.450173 4.238819 3.509436 7.269209 25 C 5.486539 7.659483 2.858237 4.832346 6.587879 26 C 3.959601 4.231504 4.394711 11.254136 4.543502 27 C 4.289004 4.257681 5.157695 11.403998 4.594844 28 C 5.353816 4.782508 6.512635 12.713147 5.406111 29 C 6.054523 5.257259 7.186388 13.811066 6.098989 30 C 5.826232 5.231675 6.663281 13.696181 6.059610 31 C 4.848668 4.738728 5.331458 12.483467 5.332386 32 H 2.100572 2.150610 6.330420 9.538980 1.081648 33 H 3.230984 2.150300 6.102726 12.178309 3.146632 34 H 3.239367 4.986428 1.873636 8.084747 4.352717 35 H 5.084337 6.086390 3.317777 10.925054 6.119329 36 H 6.856164 8.890899 3.348953 7.721969 8.166002 37 H 6.818398 9.037448 4.065939 5.637459 8.033567 38 H 7.989317 10.229616 5.828165 3.489828 9.034567 39 H 6.575486 8.599405 4.881096 3.491045 7.413997 40 H 5.105414 7.156267 2.511322 5.648467 6.174162 41 H 4.074545 4.326780 4.903110 10.588659 4.388481 42 H 6.991873 5.963108 8.262731 14.809050 6.906803 43 H 6.631278 5.922506 7.425801 14.614669 6.844026 44 H 3.262284 3.968152 4.053130 10.891618 4.125010 45 H 2.526147 4.200785 2.744777 9.134472 3.761676 46 H 5.590166 6.851051 2.959526 9.580956 6.574128 47 H 6.616996 7.836561 3.473133 10.541916 7.684214 48 H 6.029470 6.810232 4.157804 11.271590 6.880557 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810789 3.913814 2.553485 1.532995 0.000000 16 C 5.413362 2.953079 2.505769 1.501871 2.481056 17 C 7.162042 4.732493 4.781464 3.914705 4.691986 18 C 6.617670 4.331325 4.226762 3.662040 4.345549 19 C 10.276604 8.882837 8.851084 8.889262 9.228538 20 C 7.318168 5.298784 5.225765 4.916219 5.464046 21 C 8.292581 6.322777 6.462310 6.129742 6.764066 22 C 9.163268 7.398756 7.523034 7.323994 7.872311 23 C 9.165379 7.597206 7.555395 7.514811 7.903337 24 C 8.293619 6.771898 6.533129 6.569728 6.831541 25 C 7.327817 5.581763 5.284442 5.209911 5.523917 26 C 3.187211 2.502790 1.520213 2.534749 3.001530 27 C 3.555860 3.558563 2.529320 3.631784 3.688254 28 C 4.184576 4.691408 3.804238 4.784255 4.697967 29 C 4.495107 5.048621 4.346950 5.135724 5.138535 30 C 4.203064 4.366668 3.844396 4.425733 4.666691 31 C 3.554309 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157677 6.595074 7.551894 33 H 1.080665 2.847929 3.525246 4.801868 5.820944 34 H 4.360293 2.662466 1.921360 2.473355 3.050388 35 H 4.864627 2.745435 2.170178 1.093068 2.158276 36 H 8.080576 5.685852 5.840302 4.953290 5.697781 37 H 8.532634 6.468019 6.753780 6.299233 7.052740 38 H 9.994877 8.253489 8.482993 8.258003 8.858137 39 H 8.549825 7.241500 6.880642 7.045292 7.165086 40 H 6.794023 5.116326 4.578773 4.582252 4.736411 41 H 3.860280 3.802168 2.722792 3.875185 3.838271 42 H 5.319192 6.093752 5.431267 6.189512 6.109929 43 H 4.867421 5.049419 4.694513 5.099547 5.380124 44 H 2.728882 1.090528 2.193458 2.812000 4.226494 45 H 3.310095 1.091126 2.181745 2.752681 4.187711 46 H 5.986666 4.210569 2.772101 2.166400 1.092386 47 H 6.772994 4.711738 3.507613 2.172392 1.092959 48 H 5.769033 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692904 0.000000 20 C 3.590444 2.535640 1.466783 4.226224 0.000000 21 C 4.716952 3.032219 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451260 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451290 2.424686 25 C 4.148506 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217453 5.715871 10.202886 6.705506 27 C 4.868911 7.214643 6.516518 10.420475 7.309294 28 C 6.129237 8.515843 7.875812 11.752679 8.693908 29 C 6.577104 8.976992 8.524246 12.810470 9.495459 30 C 5.864676 8.201585 7.933835 12.642359 9.045034 31 C 4.513856 6.829838 6.574510 11.406907 7.713146 32 H 6.755940 7.922134 7.025856 8.792123 7.098733 33 H 5.677227 7.564789 7.155647 11.189754 8.006919 34 H 2.414119 4.133190 3.109911 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611602 2.942187 37 H 4.824487 2.746925 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409025 39 H 6.175170 5.882376 4.631258 2.673435 3.409732 40 H 3.766758 4.026795 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648542 6.840814 42 H 7.644919 10.048517 9.604234 13.825680 10.568111 43 H 6.509879 8.765167 8.638857 13.542564 9.826034 44 H 3.360262 5.081021 4.953753 9.799818 6.063664 45 H 2.558335 3.871790 3.485465 8.044571 4.414993 46 H 2.756293 4.798093 4.169253 8.518652 5.050776 47 H 2.703065 4.532847 4.421250 9.433378 5.597159 48 H 3.435157 5.726939 5.397136 10.189861 6.503149 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968307 9.000089 8.949855 7.850097 6.650128 27 C 8.627742 9.521513 9.269802 8.058645 6.990219 28 C 10.014041 10.905856 10.628786 9.396884 8.355511 29 C 10.780561 11.773504 11.623183 10.445109 9.320364 30 C 10.267458 11.363720 11.377371 10.291983 9.074174 31 C 8.911799 10.034675 10.111073 9.077001 7.824289 32 H 7.857773 8.289024 8.012363 7.262593 6.775673 33 H 9.011301 9.968466 10.027314 9.136196 8.088053 34 H 5.030843 5.921347 5.768618 4.661701 3.471574 35 H 6.797866 8.064042 8.383722 7.524547 6.151347 36 H 2.940022 4.261493 5.278809 5.290271 4.290408 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175343 8.952793 8.569352 7.307118 6.342399 42 H 11.859152 12.839649 12.659854 11.461986 10.360776 43 H 11.003037 12.152174 12.248666 11.208369 9.957004 44 H 7.009256 8.164454 8.485027 7.726645 6.497997 45 H 5.333798 6.431459 6.739754 6.042078 4.861287 46 H 6.415247 7.394211 7.256318 6.089856 4.862510 47 H 6.811415 7.960731 8.092707 7.110418 5.798601 48 H 7.818389 8.910806 8.889410 7.764955 6.488746 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510015 5.415663 6.192558 6.978526 7.052487 33 H 3.027616 3.504120 3.871782 3.856803 3.417809 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761654 4.047872 5.008921 5.062020 4.101706 36 H 7.271856 8.290299 9.587219 10.018904 9.199183 37 H 8.272487 9.073939 10.447276 11.099678 10.461622 38 H 9.975699 10.540540 11.925852 12.764755 12.310669 39 H 8.076094 8.098278 9.380658 10.521405 10.511088 40 H 5.840855 6.068454 7.411635 8.423099 8.265757 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976414 4.906602 4.958909 4.029720 45 H 3.453155 4.465318 5.684102 6.108456 5.413440 46 H 3.330107 3.685639 4.786439 5.491673 5.258173 47 H 4.009355 4.749064 5.679867 6.002823 5.434004 48 H 2.665144 3.207545 3.967097 4.283927 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367492 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428420 4.980543 4.932099 0.000000 35 H 2.821925 7.100081 4.716068 3.479358 0.000000 36 H 7.828971 8.726836 8.489345 5.173014 5.219205 37 H 9.082130 8.318460 9.186180 5.559764 6.815242 38 H 10.966862 9.037749 10.804982 6.943625 8.936746 39 H 9.374906 7.315683 9.416735 4.961808 8.060795 40 H 7.074138 6.428983 7.512126 2.703605 5.604226 41 H 3.371227 5.059673 4.087973 3.175955 4.531264 42 H 3.392060 7.736226 4.618915 6.934166 6.071243 43 H 2.137743 7.857230 3.942997 6.552919 4.572524 44 H 2.796424 5.163137 2.685922 3.641472 2.566118 45 H 4.096030 4.612442 3.793745 2.552436 3.055016 46 H 4.260372 7.308495 6.156639 2.616853 3.063773 47 H 4.433687 8.528815 6.746339 3.864066 2.517576 48 H 3.080086 7.765520 5.621148 3.718293 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324877 0.000000 38 H 4.727038 2.462672 0.000000 39 H 6.304070 4.963808 4.307660 0.000000 40 H 4.757198 4.302147 4.962720 2.477870 0.000000 41 H 8.186046 8.732865 9.992839 7.244912 5.378740 42 H 11.087037 12.184204 13.835371 11.496078 9.443900 43 H 9.714275 11.113965 13.068395 11.479278 9.188711 44 H 5.967029 7.011907 8.965493 8.253142 6.074431 45 H 4.770634 5.427601 7.243584 6.627020 4.574477 46 H 5.814316 6.861341 8.425340 6.309366 3.968362 47 H 5.432845 7.012129 8.900831 7.515770 5.117357 48 H 6.732160 8.111853 9.907822 8.018681 5.635092 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955477 4.508716 0.000000 45 H 4.539951 7.164071 6.067125 1.773242 0.000000 46 H 3.523953 6.455657 6.093241 4.759036 4.400001 47 H 4.917071 6.926144 6.014926 4.912510 4.844437 48 H 3.562908 5.188882 4.586889 4.420658 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970623309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426588772 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000011 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 3.89D-15 for 3302. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2037 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3302. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2345 1313. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000292 -0.000003009 -0.000001874 2 9 -0.000000465 -0.000001550 -0.000000908 3 9 0.000002171 0.000002677 0.000001291 4 8 0.000000667 0.000000730 0.000000419 5 7 -0.000002047 0.000000722 0.000000943 6 7 -0.000002301 0.000001480 0.000001315 7 7 -0.000002702 0.000002235 0.000001952 8 7 0.000000379 -0.000000853 -0.000000693 9 7 0.000000096 0.000001886 0.000001181 10 6 -0.000002727 0.000002256 0.000001998 11 6 -0.000002433 0.000001011 0.000001183 12 6 -0.000001369 -0.000000320 0.000000027 13 6 0.000000015 -0.000000130 -0.000000146 14 6 0.000000793 -0.000001231 -0.000000997 15 6 0.000002279 -0.000001123 -0.000001176 16 6 0.000000503 -0.000001699 -0.000001068 17 6 -0.000000348 -0.000002595 -0.000001593 18 6 0.000000040 -0.000001425 -0.000000904 19 6 0.000000131 0.000001286 0.000000891 20 6 0.000000000 -0.000000708 -0.000000521 21 6 -0.000000723 -0.000001132 -0.000000575 22 6 -0.000000770 -0.000000429 -0.000000141 23 6 0.000000097 0.000000616 0.000000376 24 6 0.000000783 0.000001063 0.000000479 25 6 0.000000732 0.000000405 0.000000085 26 6 0.000000520 0.000000185 0.000000023 27 6 0.000001169 0.000001290 0.000000641 28 6 0.000001433 0.000001668 0.000000775 29 6 0.000001160 0.000000925 0.000000356 30 6 0.000000450 -0.000000160 -0.000000153 31 6 0.000000164 -0.000000490 -0.000000356 32 1 -0.000002989 0.000003046 0.000002540 33 1 -0.000002280 0.000000754 0.000000889 34 1 0.000000559 0.000000467 0.000000161 35 1 0.000000363 -0.000001961 -0.000001323 36 1 -0.000000733 -0.000003180 -0.000001912 37 1 -0.000001314 -0.000001975 -0.000000987 38 1 -0.000001265 -0.000000781 -0.000000237 39 1 0.000001373 0.000001898 0.000000940 40 1 0.000001333 0.000000689 0.000000198 41 1 0.000001467 0.000001879 0.000000914 42 1 0.000001386 0.000001225 0.000000512 43 1 0.000000176 -0.000000747 -0.000000514 44 1 -0.000001840 -0.000001013 -0.000000273 45 1 -0.000001698 -0.000000659 -0.000000104 46 1 0.000002720 -0.000000406 -0.000000786 47 1 0.000002733 -0.000001900 -0.000001751 48 1 0.000002605 -0.000000922 -0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003180 RMS 0.000001352 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 0.000000028 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 17 78 DE= -4.09D-12 DEPred=-1.01D-11 R= 4.05D-01 Trust test= 4.05D-01 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00238 0.00289 0.00342 0.00462 0.00725 Eigenvalues --- 0.00871 0.00959 0.01502 0.01593 0.01656 Eigenvalues --- 0.01813 0.01899 0.02044 0.02065 0.02125 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02237 0.02242 0.02282 0.02290 0.02445 Eigenvalues --- 0.02491 0.02553 0.03199 0.03579 0.04699 Eigenvalues --- 0.04803 0.04896 0.05226 0.05525 0.05564 Eigenvalues --- 0.05638 0.06047 0.06449 0.06727 0.07275 Eigenvalues --- 0.07349 0.08457 0.08483 0.09376 0.12673 Eigenvalues --- 0.15268 0.15672 0.15756 0.15897 0.15986 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16016 Eigenvalues --- 0.16031 0.16087 0.16158 0.17068 0.18429 Eigenvalues --- 0.19324 0.20583 0.21163 0.22009 0.22094 Eigenvalues --- 0.22632 0.22963 0.23437 0.23693 0.23958 Eigenvalues --- 0.24368 0.24745 0.24918 0.24969 0.25056 Eigenvalues --- 0.25223 0.25588 0.25784 0.25972 0.27393 Eigenvalues --- 0.27917 0.29431 0.29741 0.30201 0.30560 Eigenvalues --- 0.31858 0.33500 0.34390 0.34469 0.34566 Eigenvalues --- 0.34618 0.34757 0.34915 0.34980 0.35302 Eigenvalues --- 0.35363 0.35387 0.35412 0.35430 0.35450 Eigenvalues --- 0.35678 0.35924 0.35993 0.36567 0.37080 Eigenvalues --- 0.40988 0.41453 0.42163 0.42239 0.42325 Eigenvalues --- 0.42872 0.43738 0.45380 0.46255 0.46553 Eigenvalues --- 0.46853 0.46953 0.47134 0.47326 0.47762 Eigenvalues --- 0.47975 0.48405 0.49604 0.50291 0.52251 Eigenvalues --- 0.52858 0.54128 0.54628 0.56053 0.59395 Eigenvalues --- 0.64011 0.67661 1.25875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.96281052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38426110D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 -0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 -0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 -0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 -0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A61 2.09289 -0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 -0.00000 0.00000 -0.00000 -0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 -0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 -0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D9 3.06121 -0.00000 0.00000 -0.00000 -0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05365 0.00000 0.00000 0.00000 0.00000 -3.05365 D13 0.09598 0.00000 0.00000 0.00000 0.00000 0.09598 D14 -1.55612 -0.00000 0.00000 -0.00001 -0.00001 -1.55613 D15 2.58756 -0.00000 0.00000 -0.00002 -0.00002 2.58754 D16 0.53857 -0.00000 0.00000 -0.00002 -0.00002 0.53855 D17 1.47769 -0.00000 0.00000 -0.00002 -0.00002 1.47768 D18 -0.66181 -0.00000 0.00000 -0.00002 -0.00002 -0.66183 D19 -2.71080 -0.00000 0.00000 -0.00002 -0.00002 -2.71082 D20 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 -0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00878 D27 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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-0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000021 0.000004 NO Predicted change in Energy=-8.356726D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995621 7.983386 6.705347 2 9 0 -2.015821 10.796393 2.824373 3 9 0 2.461906 9.478491 0.052738 4 8 0 1.049061 8.394235 4.505519 5 7 0 1.083587 11.158336 5.096602 6 7 0 2.107069 10.873407 5.928141 7 7 0 2.704444 12.485583 4.457012 8 7 0 -0.529293 7.361551 6.476196 9 7 0 3.815248 4.266440 11.913518 10 6 0 3.051370 11.696182 5.506343 11 6 0 1.457802 12.111879 4.225240 12 6 0 -0.144641 10.403716 5.144055 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387742 8.321470 4.371862 15 6 0 -1.376300 7.099208 3.446649 16 6 0 -1.519538 7.873713 5.799364 17 6 0 -2.201486 7.296348 8.061288 18 6 0 -0.888086 7.035864 7.764222 19 6 0 3.016503 4.738425 11.211703 20 6 0 0.111994 6.451376 8.664037 21 6 0 -0.089777 6.418173 10.052226 22 6 0 0.857426 5.854163 10.892027 23 6 0 2.034943 5.317659 10.349718 24 6 0 2.252418 5.352691 8.964999 25 6 0 1.295660 5.915998 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202550 9.324513 2.032177 28 6 0 1.349008 9.801974 0.737667 29 6 0 0.392145 10.601094 0.127931 30 6 0 -0.751299 10.927089 0.851522 31 6 0 -0.895476 10.448479 2.144773 32 1 0 4.023665 11.731592 5.978944 33 1 0 0.798768 12.498482 3.461009 34 1 0 0.851649 7.943414 5.351500 35 1 0 -2.242824 8.955948 4.124739 36 1 0 -2.739600 7.103858 8.978920 37 1 0 -0.985786 6.852592 10.484247 38 1 0 0.697615 5.833794 11.965112 39 1 0 3.164679 4.936673 8.549749 40 1 0 1.455253 5.938348 7.061681 41 1 0 1.971918 8.707466 2.479582 42 1 0 0.541091 10.957476 -0.885619 43 1 0 -1.532121 11.548539 0.425907 44 1 0 -0.974359 11.057414 4.872951 45 1 0 -0.277745 10.078347 6.177000 46 1 0 -0.497673 6.482885 3.650285 47 1 0 -2.273080 6.493711 3.600654 48 1 0 -1.346263 7.412248 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892339 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622499 4.241476 4.795727 0.000000 5 N 5.413715 3.860098 5.492013 2.826805 0.000000 6 N 5.915549 5.161155 6.049137 3.047872 1.349132 7 N 7.603652 5.272549 5.338451 4.413816 2.190396 8 N 2.553814 5.229122 7.395236 2.727857 4.349740 9 N 9.344982 12.619597 13.025941 8.920142 10.071274 10 C 7.196427 5.803362 5.916707 3.989203 2.080706 11 C 6.559601 3.969759 5.035149 3.750533 1.344824 12 C 4.052618 3.006067 5.794104 2.422946 1.442306 13 C 4.016751 2.878652 4.879846 1.404901 2.474774 14 C 2.853896 2.985708 5.900282 2.441551 3.831518 15 C 3.744740 3.803340 5.649022 2.946299 5.024929 16 C 1.735412 4.199872 7.172929 2.922787 4.249575 17 C 1.715008 6.301593 9.520811 4.941144 5.873331 18 C 2.541795 6.309951 8.755333 4.027016 5.291358 19 C 8.184294 11.505241 12.136651 7.887248 9.074463 20 C 3.980050 7.583433 9.425496 4.684663 5.985487 21 C 4.700577 8.667198 10.764126 5.997311 6.957309 22 C 6.075184 9.887782 11.541243 6.875767 7.859539 23 C 6.759743 10.151652 11.114073 6.677720 7.912889 24 C 6.290351 9.249814 9.823162 5.530463 7.073626 25 C 4.973048 7.935987 8.908634 4.401227 6.062584 26 C 5.254620 2.376096 3.627787 2.357450 2.959187 27 C 6.423533 3.626557 2.351142 2.646960 3.573200 28 C 7.602386 4.082314 1.346221 4.033411 4.572798 29 C 7.848041 3.620392 2.355802 4.946215 5.047405 30 C 6.926011 2.346963 3.614025 4.796701 4.630441 31 C 5.593400 1.355755 4.073021 3.684327 3.624070 32 H 7.990437 6.877594 6.529585 4.707143 3.122692 33 H 6.731211 3.350272 4.847957 4.242462 2.133606 34 H 4.078724 4.769512 5.746848 0.978721 3.233341 35 H 2.858691 2.264889 6.244096 3.361105 4.106098 36 H 2.451174 7.213677 10.600532 6.002528 6.791756 37 H 4.426988 8.676878 11.295942 6.500958 7.200588 38 H 6.776863 10.749104 12.581780 7.894612 8.699205 39 H 7.115728 9.692978 9.660290 5.725938 7.413789 40 H 4.911154 7.321457 7.916517 3.567960 5.589986 41 H 6.561846 4.514926 2.593094 2.248155 3.693872 42 H 8.886861 4.508634 2.599507 5.991043 6.010126 43 H 7.367734 2.559751 4.514045 5.766747 5.367455 44 H 4.110087 2.312887 6.126612 3.364782 2.072522 45 H 3.472011 3.844035 6.735881 2.718547 2.046182 46 H 4.221925 4.646855 5.538511 2.603281 5.143157 47 H 3.518567 4.379711 6.626969 3.932861 5.938333 48 H 4.645933 3.475780 4.927474 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425370 6.386694 0.000000 9 N 9.077150 11.152923 7.617035 0.000000 10 C 1.321581 1.358163 5.705329 9.840552 0.000000 11 C 2.203459 1.321926 5.619694 11.234682 2.086501 12 C 2.430143 3.594925 3.343250 9.958540 3.466440 13 C 3.268895 4.341826 2.936434 9.933075 4.233641 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704054 6.832740 3.156643 10.327856 6.706621 16 C 4.708187 6.396349 1.304223 8.880048 5.965763 17 C 5.992438 7.999194 2.304994 7.760226 7.312918 18 C 5.202776 7.317331 1.376160 6.856218 6.506604 19 C 8.147460 10.283077 6.471359 1.163318 8.997929 20 C 5.569543 7.799455 2.454855 5.389543 6.791093 21 C 6.456262 8.713642 3.724396 4.831520 7.641285 22 C 7.169002 9.423196 4.867728 3.508992 8.243068 23 C 7.100837 9.303298 5.075133 2.592301 8.073225 24 C 6.302535 8.450114 4.238818 3.509436 7.269147 25 C 5.486493 7.659429 2.858236 4.832346 6.587822 26 C 3.959616 4.231508 4.394710 11.254136 4.543515 27 C 4.289028 4.257684 5.157693 11.403999 4.594864 28 C 5.353844 4.782520 6.512633 12.713148 5.406138 29 C 6.054548 5.257277 7.186387 13.811066 6.099017 30 C 5.826251 5.231694 6.663280 13.696180 6.059633 31 C 4.848681 4.738741 5.331458 12.483466 5.332402 32 H 2.100572 2.150610 6.330398 9.538926 1.081648 33 H 3.230984 2.150299 6.102717 12.178283 3.146632 34 H 3.239360 4.986407 1.873635 8.084748 4.352702 35 H 5.084336 6.086393 3.317776 10.925054 6.119330 36 H 6.856162 8.890907 3.348953 7.721971 8.166000 37 H 6.818417 9.037475 4.065943 5.637458 8.033587 38 H 7.989323 10.229625 5.828168 3.489828 9.034570 39 H 6.575423 8.599323 4.881094 3.491046 7.413914 40 H 5.105348 7.156190 2.511318 5.648467 6.174084 41 H 4.074570 4.326776 4.903108 10.588661 4.388498 42 H 6.991900 5.963129 8.262730 14.809050 6.906834 43 H 6.631295 5.922528 7.425801 14.614669 6.844049 44 H 3.262282 3.968156 4.053132 10.891614 4.125010 45 H 2.526141 4.200785 2.744772 9.134468 3.761672 46 H 5.590169 6.851039 2.959532 9.580968 6.574125 47 H 6.616996 7.836557 3.473137 10.541925 7.684212 48 H 6.029479 6.810231 4.157808 11.271600 6.880562 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413361 2.953081 2.505770 1.501871 2.481056 17 C 7.162052 4.732504 4.781469 3.914705 4.691981 18 C 6.617666 4.331329 4.226764 3.662041 4.345549 19 C 10.276577 8.882832 8.851084 8.889264 9.228547 20 C 7.318156 5.298785 5.225766 4.916220 5.464050 21 C 8.292590 6.322792 6.462320 6.129746 6.764066 22 C 9.163270 7.398767 7.523043 7.323997 7.872313 23 C 9.165356 7.597202 7.555395 7.514813 7.903344 24 C 8.293573 6.771880 6.533120 6.569728 6.831552 25 C 7.327775 5.581744 5.284432 5.209910 5.523928 26 C 3.187208 2.502791 1.520213 2.534748 3.001528 27 C 3.555852 3.558565 2.529320 3.631781 3.688249 28 C 4.184574 4.691411 3.804238 4.784252 4.697960 29 C 4.495112 5.048623 4.346950 5.135722 5.138530 30 C 4.203073 4.366669 3.844396 4.425732 4.666689 31 C 3.554316 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157680 6.595072 7.551895 33 H 1.080665 2.847931 3.525235 4.801866 5.820935 34 H 4.360273 2.662464 1.921359 2.473356 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080590 5.685865 5.840307 4.953290 5.697774 37 H 8.532666 6.468049 6.753798 6.299239 7.052737 38 H 9.994892 8.253508 8.483006 8.258007 8.858137 39 H 8.549759 7.241471 6.880626 7.045290 7.165100 40 H 6.793959 5.116293 4.578752 4.582249 4.736427 41 H 3.860267 3.802171 2.722792 3.875182 3.838265 42 H 5.319199 6.093755 5.431267 6.189510 6.109923 43 H 4.867434 5.049420 4.694513 5.099548 5.380122 44 H 2.728889 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187709 46 H 5.986654 4.210569 2.772100 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233669 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451260 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715873 10.202886 6.705507 27 C 4.868909 7.214644 6.516518 10.420476 7.309295 28 C 6.129235 8.515844 7.875813 11.752680 8.693909 29 C 6.577103 8.976994 8.524247 12.810470 9.495459 30 C 5.864677 8.201588 7.933836 12.642359 9.045035 31 C 4.513858 6.829843 6.574512 11.406907 7.713147 32 H 6.755929 7.922124 7.025836 8.792072 7.098702 33 H 5.677229 7.564806 7.155649 11.189731 8.006912 34 H 2.414119 4.133192 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746921 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648543 6.840815 42 H 7.644918 10.048519 9.604235 13.825681 10.568111 43 H 6.509880 8.765171 8.638859 13.542563 9.826035 44 H 3.360270 5.081038 4.953761 9.799815 6.063669 45 H 2.558334 3.871801 3.485469 8.044568 4.414993 46 H 2.756293 4.798088 4.169255 8.518663 5.050782 47 H 2.703063 4.532836 4.421248 9.433387 5.597161 48 H 3.435157 5.726935 5.397137 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968317 9.000097 8.949855 7.850089 6.650119 27 C 8.627752 9.521522 9.269803 8.058636 6.990208 28 C 10.014051 10.905865 10.628787 9.396876 8.355501 29 C 10.780571 11.773513 11.623184 10.445101 9.320355 30 C 10.267467 11.363728 11.377371 10.291975 9.074166 31 C 8.911809 10.034683 10.111073 9.076992 7.824280 32 H 7.857764 8.289006 8.012317 7.262522 6.775609 33 H 9.011315 9.968472 10.027295 9.136155 8.088016 34 H 5.030852 5.921355 5.768618 4.661693 3.471563 35 H 6.797868 8.064044 8.383722 7.524546 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175353 8.952802 8.569353 7.307109 6.342389 42 H 11.859162 12.839658 12.659854 11.461978 10.360767 43 H 11.003046 12.152182 12.248666 11.208361 9.956996 44 H 7.009275 8.164468 8.485026 7.726630 6.497984 45 H 5.333815 6.431471 6.739752 6.042060 4.861268 46 H 6.415249 7.394215 7.256328 6.089871 4.862524 47 H 6.811409 7.960729 8.092714 7.110433 5.798616 48 H 7.818391 8.910810 8.889418 7.764966 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510031 5.415689 6.192593 6.978561 7.052514 33 H 3.027601 3.504095 3.871759 3.856791 3.417808 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761654 4.047871 5.008920 5.062019 4.101706 36 H 7.271859 8.290301 9.587221 10.018907 9.199187 37 H 8.272504 9.073957 10.447294 11.099695 10.461639 38 H 9.975712 10.540554 11.925867 12.764769 12.310682 39 H 8.076078 8.098261 9.380642 10.521389 10.511073 40 H 5.840836 6.068433 7.411616 8.423080 8.265741 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976415 4.906602 4.958909 4.029719 45 H 3.453155 4.465321 5.684105 6.108457 5.413440 46 H 3.330104 3.685631 4.786431 5.491666 5.258169 47 H 4.009354 4.749059 5.679861 6.002818 5.434003 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367511 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428419 4.980529 4.932078 0.000000 35 H 2.821926 7.100081 4.716075 3.479358 0.000000 36 H 7.828976 8.726828 8.489367 5.173017 5.219205 37 H 9.082147 8.318473 9.186217 5.559780 6.815247 38 H 10.966874 9.037745 10.805002 6.943637 8.936748 39 H 9.374891 7.315588 9.416674 4.961793 8.060792 40 H 7.074121 6.428898 7.512068 2.703580 5.604222 41 H 3.371227 5.059697 4.087943 3.175955 4.531262 42 H 3.392060 7.736265 4.618904 6.934166 6.071242 43 H 2.137743 7.857256 3.943004 6.552919 4.572525 44 H 2.796423 5.163137 2.685933 3.641471 2.566122 45 H 4.096028 4.612437 3.793750 2.552434 3.055010 46 H 4.260370 7.308493 6.156622 2.616858 3.063773 47 H 4.433687 8.528813 6.746334 3.864069 2.517577 48 H 3.080085 7.765529 5.621138 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304076 4.963808 4.307661 0.000000 40 H 4.757205 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732883 9.992854 7.244894 5.378716 42 H 11.087039 12.184222 13.835386 11.496062 9.443882 43 H 9.714280 11.113982 13.068408 11.479264 9.188696 44 H 5.967048 7.011940 8.965515 8.253117 6.074404 45 H 4.770647 5.427633 7.243604 6.626993 4.574443 46 H 5.814310 6.861339 8.425342 6.309385 3.968383 47 H 5.432832 7.012115 8.900824 7.515791 5.117382 48 H 6.732153 8.111852 9.907824 8.018695 5.635105 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955477 4.508714 0.000000 45 H 4.539956 7.164073 6.067124 1.773242 0.000000 46 H 3.523945 6.455650 6.093238 4.759039 4.400000 47 H 4.917065 6.926139 6.014925 4.912514 4.844433 48 H 3.562904 5.188876 4.586886 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970545805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426511436 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000011 -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 2289. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3592 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2289. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2255 855. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000140 -0.000003060 -0.000001889 2 9 -0.000000466 -0.000001573 -0.000000927 3 9 0.000002167 0.000002700 0.000001289 4 8 0.000000643 0.000000789 0.000000217 5 7 -0.000002157 0.000000839 0.000000682 6 7 -0.000002019 0.000001326 0.000001474 7 7 -0.000002958 0.000002075 0.000001955 8 7 0.000000401 -0.000000915 -0.000000678 9 7 0.000000020 0.000001923 0.000001116 10 6 -0.000002687 0.000002339 0.000001985 11 6 -0.000002278 0.000001265 0.000001235 12 6 -0.000001514 -0.000000528 0.000000001 13 6 0.000000237 -0.000000099 -0.000000133 14 6 0.000000749 -0.000001343 -0.000000916 15 6 0.000002323 -0.000001037 -0.000001089 16 6 0.000000271 -0.000001613 -0.000001196 17 6 -0.000000429 -0.000002523 -0.000001638 18 6 -0.000000001 -0.000001454 -0.000000792 19 6 0.000000334 0.000001180 0.000001043 20 6 0.000000029 -0.000000723 -0.000000391 21 6 -0.000000731 -0.000001081 -0.000000693 22 6 -0.000000684 -0.000000445 -0.000000162 23 6 -0.000000117 0.000000713 0.000000367 24 6 0.000000770 0.000001047 0.000000400 25 6 0.000000726 0.000000363 0.000000099 26 6 0.000000495 0.000000230 0.000000089 27 6 0.000001285 0.000001297 0.000000530 28 6 0.000001373 0.000001646 0.000000870 29 6 0.000001177 0.000000936 0.000000345 30 6 0.000000538 -0.000000173 -0.000000235 31 6 0.000000055 -0.000000455 -0.000000304 32 1 -0.000003012 0.000003042 0.000002526 33 1 -0.000002275 0.000000708 0.000000950 34 1 0.000000563 0.000000382 0.000000296 35 1 0.000000338 -0.000001949 -0.000001340 36 1 -0.000000658 -0.000003193 -0.000001901 37 1 -0.000001304 -0.000001929 -0.000000992 38 1 -0.000001237 -0.000000761 -0.000000227 39 1 0.000001372 0.000001853 0.000000958 40 1 0.000001311 0.000000675 0.000000163 41 1 0.000001456 0.000001882 0.000000927 42 1 0.000001376 0.000001223 0.000000537 43 1 0.000000161 -0.000000752 -0.000000512 44 1 -0.000001834 -0.000000984 -0.000000356 45 1 -0.000001708 -0.000000594 -0.000000011 46 1 0.000002711 -0.000000409 -0.000000796 47 1 0.000002722 -0.000001924 -0.000001765 48 1 0.000002608 -0.000000917 -0.000001111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003193 RMS 0.000001352 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 0.000000046 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 17 79 DE= 7.28D-12 DEPred=-8.36D-12 R=-8.71D-01 Trust test=-8.71D-01 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00253 0.00296 0.00355 0.00503 0.00654 Eigenvalues --- 0.00877 0.00966 0.01512 0.01598 0.01656 Eigenvalues --- 0.01813 0.01899 0.02043 0.02065 0.02124 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02282 0.02293 0.02443 Eigenvalues --- 0.02492 0.02572 0.03200 0.03579 0.04700 Eigenvalues --- 0.04808 0.04910 0.05224 0.05522 0.05557 Eigenvalues --- 0.05638 0.06044 0.06459 0.06708 0.07197 Eigenvalues --- 0.07333 0.08447 0.08486 0.09379 0.12648 Eigenvalues --- 0.15140 0.15649 0.15757 0.15896 0.15987 Eigenvalues --- 0.15999 0.16001 0.16003 0.16008 0.16016 Eigenvalues --- 0.16029 0.16093 0.16150 0.17003 0.18417 Eigenvalues --- 0.19286 0.20658 0.21137 0.22009 0.22134 Eigenvalues --- 0.22676 0.22964 0.23427 0.23690 0.23950 Eigenvalues --- 0.24374 0.24747 0.24918 0.24969 0.25058 Eigenvalues --- 0.25232 0.25589 0.25786 0.25968 0.27407 Eigenvalues --- 0.27888 0.29442 0.29741 0.30202 0.30548 Eigenvalues --- 0.31843 0.33510 0.34392 0.34470 0.34566 Eigenvalues --- 0.34620 0.34759 0.34909 0.34974 0.35301 Eigenvalues --- 0.35363 0.35387 0.35408 0.35432 0.35450 Eigenvalues --- 0.35678 0.35925 0.35990 0.36572 0.37068 Eigenvalues --- 0.41149 0.41451 0.42131 0.42268 0.42322 Eigenvalues --- 0.42870 0.43710 0.45380 0.46193 0.46527 Eigenvalues --- 0.46843 0.46909 0.47132 0.47298 0.47759 Eigenvalues --- 0.47993 0.48343 0.49612 0.50236 0.52253 Eigenvalues --- 0.52920 0.54143 0.54726 0.56056 0.59369 Eigenvalues --- 0.63901 0.67610 1.25929 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.72293555D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53044153D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 -0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 -0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 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 0.000023 0.000004 NO Predicted change in Energy=-1.221890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995615 7.983400 6.705351 2 9 0 -2.015821 10.796381 2.824369 3 9 0 2.461923 9.478507 0.052750 4 8 0 1.049065 8.394234 4.505523 5 7 0 1.083577 11.158344 5.096597 6 7 0 2.107072 10.873415 5.928121 7 7 0 2.704413 12.485614 4.457004 8 7 0 -0.529293 7.361543 6.476195 9 7 0 3.815239 4.266415 11.913514 10 6 0 3.051360 11.696205 5.506321 11 6 0 1.457773 12.111901 4.225242 12 6 0 -0.144643 10.403712 5.144057 13 6 0 -0.084433 9.167516 4.203925 14 6 0 -1.387738 8.321463 4.371862 15 6 0 -1.376289 7.099200 3.446651 16 6 0 -1.519536 7.873710 5.799363 17 6 0 -2.201481 7.296362 8.061294 18 6 0 -0.888084 7.035866 7.764224 19 6 0 3.016496 4.738405 11.211700 20 6 0 0.111994 6.451373 8.664038 21 6 0 -0.089762 6.418201 10.052230 22 6 0 0.857439 5.854185 10.892030 23 6 0 2.034937 5.317645 10.349716 24 6 0 2.252397 5.352647 8.964994 25 6 0 1.295641 5.915960 8.134334 26 6 0 0.061841 9.644871 2.768034 27 6 0 1.202560 9.324518 2.032184 28 6 0 1.349021 9.801982 0.737675 29 6 0 0.392155 10.601098 0.127937 30 6 0 -0.751292 10.927085 0.851523 31 6 0 -0.895472 10.448473 2.144773 32 1 0 4.023660 11.731620 5.978911 33 1 0 0.798725 12.498505 3.461024 34 1 0 0.851651 7.943409 5.351502 35 1 0 -2.242821 8.955939 4.124735 36 1 0 -2.739592 7.103879 8.978929 37 1 0 -0.985756 6.852648 10.484253 38 1 0 0.697641 5.833839 11.965117 39 1 0 3.164644 4.936600 8.549740 40 1 0 1.455222 5.938289 7.061675 41 1 0 1.971930 8.707475 2.479591 42 1 0 0.541104 10.957482 -0.885612 43 1 0 -1.532116 11.548532 0.425906 44 1 0 -0.974367 11.057404 4.872953 45 1 0 -0.277743 10.078344 6.177002 46 1 0 -0.497662 6.482879 3.650291 47 1 0 -2.273069 6.493702 3.600653 48 1 0 -1.346248 7.412239 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892329 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622496 4.241476 4.795727 0.000000 5 N 5.413702 3.860092 5.492002 2.826812 0.000000 6 N 5.915547 5.161149 6.049105 3.047869 1.349132 7 N 7.603639 5.272535 5.338441 4.413834 2.190396 8 N 2.553814 5.229122 7.395238 2.727859 4.349751 9 N 9.344982 12.619600 13.025939 8.920143 10.071297 10 C 7.196423 5.803351 5.916676 3.989210 2.080706 11 C 6.559582 3.969747 5.035154 3.750553 1.344824 12 C 4.052603 3.006069 5.794100 2.422946 1.442306 13 C 4.016745 2.878652 4.879846 1.404900 2.474774 14 C 2.853897 2.985707 5.900285 2.441551 3.831519 15 C 3.744750 3.803339 5.649030 2.946297 5.024929 16 C 1.735412 4.199869 7.172932 2.922787 4.249577 17 C 1.715008 6.301586 9.520812 4.941141 5.873324 18 C 2.541795 6.309947 8.755334 4.027014 5.291361 19 C 8.184293 11.505243 12.136650 7.887248 9.074484 20 C 3.980050 7.583431 9.425496 4.684662 5.985497 21 C 4.700578 8.667188 10.764115 5.997299 6.957297 22 C 6.075185 9.887775 11.541233 6.875758 7.859534 23 C 6.759742 10.151653 11.114072 6.677720 7.912908 24 C 6.290349 9.249823 9.823172 5.530474 7.073666 25 C 4.973046 7.935996 8.908645 4.401240 6.062624 26 C 5.254616 2.376096 3.627787 2.357450 2.959180 27 C 6.423532 3.626557 2.351142 2.646959 3.573192 28 C 7.602385 4.082314 1.346221 4.033411 4.572787 29 C 7.848039 3.620392 2.355802 4.946215 5.047393 30 C 6.926007 2.346963 3.614024 4.796700 4.630430 31 C 5.593395 1.355755 4.073021 3.684327 3.624062 32 H 7.990438 6.877583 6.529542 4.707147 3.122692 33 H 6.731185 3.350258 4.847984 4.242487 2.133606 34 H 4.078721 4.769513 5.746848 0.978721 3.233353 35 H 2.858690 2.264886 6.244098 3.361105 4.106097 36 H 2.451175 7.213669 10.600532 6.002524 6.791745 37 H 4.426989 8.676860 11.295923 6.500938 7.200555 38 H 6.776865 10.749092 12.581764 7.894597 8.699187 39 H 7.115725 9.692994 9.660309 5.725958 7.413847 40 H 4.911150 7.321473 7.916541 3.567989 5.590047 41 H 6.561847 4.514926 2.593094 2.248155 3.693866 42 H 8.886859 4.508634 2.599507 5.991043 6.010113 43 H 7.367729 2.559751 4.514045 5.766746 5.367444 44 H 4.110064 2.312889 6.126611 3.364782 2.072521 45 H 3.471999 3.844040 6.735877 2.718546 2.046183 46 H 4.221934 4.646854 5.538522 2.603279 5.143160 47 H 3.518583 4.379708 6.626977 3.932860 5.938334 48 H 4.645941 3.475779 4.927482 3.337077 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425387 6.386712 0.000000 9 N 9.077182 11.152969 7.617034 0.000000 10 C 1.321581 1.358163 5.705350 9.840600 0.000000 11 C 2.203459 1.321926 5.619708 11.234715 2.086501 12 C 2.430144 3.594924 3.343253 9.958546 3.466441 13 C 3.268890 4.341831 2.936435 9.933076 4.233640 14 C 4.598707 5.838930 2.467102 10.019527 5.690472 15 C 5.704051 6.832745 3.156638 10.327847 6.706621 16 C 4.708195 6.396354 1.304223 8.880048 5.965772 17 C 5.992442 7.999190 2.304994 7.760226 7.312922 18 C 5.202790 7.317342 1.376159 6.856218 6.506620 19 C 8.147491 10.283120 6.471358 1.163318 8.997974 20 C 5.569563 7.799477 2.454855 5.389542 6.791119 21 C 6.456260 8.713638 3.724394 4.831521 7.641286 22 C 7.169006 9.423202 4.867725 3.508992 8.243078 23 C 7.100866 9.303335 5.075132 2.592301 8.073265 24 C 6.302587 8.450179 4.238819 3.509436 7.269215 25 C 5.486544 7.659488 2.858237 4.832346 6.587885 26 C 3.959601 4.231504 4.394711 11.254137 4.543502 27 C 4.289003 4.257681 5.157695 11.403999 4.594844 28 C 5.353815 4.782508 6.512635 12.713147 5.406110 29 C 6.054522 5.257258 7.186388 13.811066 6.098988 30 C 5.826231 5.231674 6.663281 13.696181 6.059609 31 C 4.848667 4.738727 5.331458 12.483468 5.332385 32 H 2.100572 2.150609 6.330422 9.538985 1.081648 33 H 3.230984 2.150300 6.102726 12.178311 3.146632 34 H 3.239368 4.986430 1.873636 8.084748 4.352719 35 H 5.084337 6.086389 3.317777 10.925054 6.119329 36 H 6.856164 8.890898 3.348953 7.721969 8.166001 37 H 6.818394 9.037444 4.065939 5.637459 8.033564 38 H 7.989315 10.229614 5.828165 3.489829 9.034565 39 H 6.575494 8.599414 4.881096 3.491045 7.414006 40 H 5.105422 7.156275 2.511322 5.648468 6.174170 41 H 4.074545 4.326780 4.903110 10.588660 4.388481 42 H 6.991872 5.963107 8.262731 14.809050 6.906802 43 H 6.631277 5.922504 7.425802 14.614670 6.844025 44 H 3.262284 3.968151 4.053130 10.891619 4.125009 45 H 2.526147 4.200785 2.744777 9.134473 3.761676 46 H 5.590166 6.851051 2.959525 9.580955 6.574129 47 H 6.616996 7.836561 3.473133 10.541915 7.684215 48 H 6.029470 6.810232 4.157804 11.271589 6.880557 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323892 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810790 3.913814 2.553485 1.532995 0.000000 16 C 5.413362 2.953078 2.505769 1.501871 2.481056 17 C 7.162041 4.732492 4.781464 3.914705 4.691987 18 C 6.617670 4.331324 4.226762 3.662040 4.345549 19 C 10.276607 8.882838 8.851084 8.889262 9.228538 20 C 7.318169 5.298784 5.225765 4.916219 5.464046 21 C 8.292579 6.322775 6.462309 6.129742 6.764066 22 C 9.163267 7.398754 7.523033 7.323993 7.872311 23 C 9.165381 7.597206 7.555395 7.514811 7.903336 24 C 8.293623 6.771900 6.533130 6.569728 6.831539 25 C 7.327821 5.581765 5.284443 5.209911 5.523916 26 C 3.187211 2.502790 1.520213 2.534749 3.001530 27 C 3.555860 3.558562 2.529320 3.631784 3.688254 28 C 4.184576 4.691408 3.804238 4.784255 4.697967 29 C 4.495106 5.048621 4.346950 5.135724 5.138536 30 C 4.203063 4.366668 3.844396 4.425733 4.666692 31 C 3.554308 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157677 6.595074 7.551894 33 H 1.080665 2.847929 3.525247 4.801867 5.820944 34 H 4.360294 2.662467 1.921360 2.473355 3.050388 35 H 4.864626 2.745435 2.170178 1.093068 2.158276 36 H 8.080574 5.685851 5.840301 4.953290 5.697781 37 H 8.532630 6.468015 6.753778 6.299233 7.052740 38 H 9.994874 8.253487 8.482991 8.258003 8.858137 39 H 8.549832 7.241504 6.880644 7.045292 7.165084 40 H 6.794030 5.116330 4.578775 4.582252 4.736409 41 H 3.860281 3.802167 2.722792 3.875185 3.838271 42 H 5.319192 6.093752 5.431267 6.189512 6.109929 43 H 4.867420 5.049419 4.694513 5.099547 5.380124 44 H 2.728882 1.090528 2.193458 2.811999 4.226494 45 H 3.310095 1.091126 2.181745 2.752681 4.187711 46 H 5.986667 4.210569 2.772101 2.166400 1.092386 47 H 6.772994 4.711738 3.507613 2.172392 1.092959 48 H 5.769033 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032219 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451291 2.424686 25 C 4.148506 3.760413 2.481900 3.717278 1.402952 26 C 3.850549 6.217453 5.715871 10.202886 6.705506 27 C 4.868911 7.214643 6.516518 10.420476 7.309294 28 C 6.129237 8.515843 7.875812 11.752680 8.693908 29 C 6.577104 8.976992 8.524246 12.810470 9.495459 30 C 5.864676 8.201584 7.933834 12.642360 9.045034 31 C 4.513856 6.829838 6.574510 11.406908 7.713146 32 H 6.755941 7.922134 7.025857 8.792128 7.098735 33 H 5.677227 7.564788 7.155647 11.189756 8.006920 34 H 2.414119 4.133190 3.109910 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824487 2.746925 2.727942 4.584455 2.163159 38 H 6.862468 5.077767 4.648322 2.672958 3.409025 39 H 6.175170 5.882376 4.631258 2.673436 3.409732 40 H 3.766758 4.026794 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648542 6.840814 42 H 7.644919 10.048517 9.604234 13.825680 10.568111 43 H 6.509879 8.765166 8.638856 13.542564 9.826034 44 H 3.360261 5.081019 4.953752 9.799819 6.063664 45 H 2.558335 3.871789 3.485465 8.044572 4.414993 46 H 2.756293 4.798093 4.169253 8.518651 5.050776 47 H 2.703065 4.532848 4.421250 9.433377 5.597159 48 H 3.435157 5.726940 5.397135 10.189861 6.503149 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968306 9.000088 8.949855 7.850098 6.650129 27 C 8.627741 9.521512 9.269802 8.058646 6.990220 28 C 10.014040 10.905855 10.628786 9.396885 8.355512 29 C 10.780560 11.773503 11.623183 10.445110 9.320365 30 C 10.267457 11.363719 11.377371 10.291984 9.074175 31 C 8.911798 10.034675 10.111073 9.077002 7.824290 32 H 7.857772 8.289025 8.012367 7.262600 6.775680 33 H 9.011299 9.968465 10.027316 9.136200 8.088057 34 H 5.030842 5.921346 5.768618 4.661702 3.471575 35 H 6.797866 8.064042 8.383722 7.524548 6.151348 36 H 2.940022 4.261494 5.278809 5.290271 4.290408 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150553 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175342 8.952792 8.569352 7.307119 6.342401 42 H 11.859151 12.839648 12.659854 11.461987 10.360777 43 H 11.003036 12.152173 12.248667 11.208370 9.957005 44 H 7.009254 8.164453 8.485027 7.726646 6.497999 45 H 5.333796 6.431458 6.739754 6.042080 4.861289 46 H 6.415247 7.394210 7.256317 6.089855 4.862508 47 H 6.811416 7.960732 8.092706 7.110416 5.798599 48 H 7.818389 8.910806 8.889409 7.764954 6.488745 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510014 5.415663 6.192556 6.978525 7.052486 33 H 3.027616 3.504121 3.871782 3.856803 3.417808 34 H 3.192660 3.612267 4.998906 5.878782 5.632190 35 H 2.761654 4.047872 5.008921 5.062020 4.101706 36 H 7.271855 8.290299 9.587219 10.018904 9.199182 37 H 8.272485 9.073937 10.447274 11.099676 10.461620 38 H 9.975698 10.540538 11.925850 12.764753 12.310667 39 H 8.076096 8.098280 9.380660 10.521407 10.511090 40 H 5.840857 6.068457 7.411638 8.423101 8.265759 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958909 4.029720 45 H 3.453155 4.465318 5.684102 6.108456 5.413440 46 H 3.330108 3.685639 4.786440 5.491674 5.258174 47 H 4.009355 4.749064 5.679867 6.002823 5.434004 48 H 2.665144 3.207545 3.967098 4.283928 3.886534 31 32 33 34 35 31 C 0.000000 32 H 6.367491 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428420 4.980544 4.932100 0.000000 35 H 2.821924 7.100081 4.716067 3.479358 0.000000 36 H 7.828970 8.726836 8.489343 5.173013 5.219205 37 H 9.082128 8.318456 9.186176 5.559763 6.815241 38 H 10.966860 9.037748 10.804980 6.943624 8.936745 39 H 9.374908 7.315693 9.416741 4.961810 8.060796 40 H 7.074140 6.428992 7.512131 2.703608 5.604226 41 H 3.371227 5.059673 4.087974 3.175955 4.531264 42 H 3.392060 7.736224 4.618915 6.934166 6.071243 43 H 2.137743 7.857228 3.942996 6.552919 4.572524 44 H 2.796424 5.163137 2.685922 3.641472 2.566117 45 H 4.096030 4.612442 3.793745 2.552436 3.055017 46 H 4.260373 7.308496 6.156639 2.616852 3.063773 47 H 4.433687 8.528816 6.746339 3.864066 2.517576 48 H 3.080087 7.765520 5.621148 3.718293 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324878 0.000000 38 H 4.727038 2.462672 0.000000 39 H 6.304070 4.963808 4.307661 0.000000 40 H 4.757197 4.302146 4.962720 2.477870 0.000000 41 H 8.186046 8.732863 9.992838 7.244914 5.378743 42 H 11.087037 12.184202 13.835370 11.496080 9.443902 43 H 9.714274 11.113963 13.068394 11.479280 9.188713 44 H 5.967027 7.011903 8.965491 8.253145 6.074434 45 H 4.770633 5.427597 7.243581 6.627023 4.574481 46 H 5.814316 6.861341 8.425339 6.309364 3.968359 47 H 5.432846 7.012130 8.900832 7.515767 5.117354 48 H 6.732160 8.111853 9.907822 8.018680 5.635090 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955478 4.508716 0.000000 45 H 4.539951 7.164071 6.067125 1.773242 0.000000 46 H 3.523954 6.455658 6.093241 4.759036 4.400001 47 H 4.917071 6.926144 6.014926 4.912510 4.844437 48 H 3.562908 5.188882 4.586889 4.420658 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970325388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426290839 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000012 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 3.11D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3335 927. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000324 -0.000003002 -0.000001869 2 9 -0.000000449 -0.000001553 -0.000000918 3 9 0.000002193 0.000002672 0.000001276 4 8 0.000000668 0.000000732 0.000000414 5 7 -0.000002039 0.000000749 0.000000956 6 7 -0.000002304 0.000001500 0.000001287 7 7 -0.000002671 0.000002265 0.000001929 8 7 0.000000350 -0.000000842 -0.000000693 9 7 0.000000098 0.000001885 0.000001182 10 6 -0.000002733 0.000002210 0.000002042 11 6 -0.000002495 0.000000957 0.000001197 12 6 -0.000001348 -0.000000314 0.000000017 13 6 0.000000002 -0.000000105 -0.000000156 14 6 0.000000796 -0.000001225 -0.000001003 15 6 0.000002275 -0.000001115 -0.000001168 16 6 0.000000544 -0.000001730 -0.000001048 17 6 -0.000000347 -0.000002594 -0.000001603 18 6 0.000000065 -0.000001425 -0.000000929 19 6 0.000000069 0.000001324 0.000000838 20 6 0.000000004 -0.000000706 -0.000000521 21 6 -0.000000712 -0.000001139 -0.000000590 22 6 -0.000000707 -0.000000462 -0.000000150 23 6 0.000000089 0.000000621 0.000000375 24 6 0.000000780 0.000001060 0.000000536 25 6 0.000000732 0.000000404 0.000000102 26 6 0.000000520 0.000000178 0.000000014 27 6 0.000001161 0.000001289 0.000000653 28 6 0.000001410 0.000001671 0.000000799 29 6 0.000001167 0.000000927 0.000000342 30 6 0.000000448 -0.000000161 -0.000000140 31 6 0.000000158 -0.000000497 -0.000000342 32 1 -0.000002975 0.000003052 0.000002542 33 1 -0.000002280 0.000000767 0.000000883 34 1 0.000000566 0.000000457 0.000000165 35 1 0.000000363 -0.000001962 -0.000001323 36 1 -0.000000739 -0.000003180 -0.000001902 37 1 -0.000001320 -0.000001976 -0.000000981 38 1 -0.000001264 -0.000000783 -0.000000245 39 1 0.000001366 0.000001904 0.000000947 40 1 0.000001336 0.000000691 0.000000200 41 1 0.000001465 0.000001880 0.000000912 42 1 0.000001385 0.000001226 0.000000510 43 1 0.000000173 -0.000000746 -0.000000515 44 1 -0.000001840 -0.000001017 -0.000000270 45 1 -0.000001693 -0.000000652 -0.000000116 46 1 0.000002720 -0.000000406 -0.000000786 47 1 0.000002733 -0.000001903 -0.000001752 48 1 0.000002605 -0.000000923 -0.000001096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003180 RMS 0.000001353 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 0.000000033 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 17 80 DE= -2.41D-11 DEPred=-1.22D-11 R= 1.97D+00 Trust test= 1.97D+00 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00239 0.00289 0.00342 0.00461 0.00726 Eigenvalues --- 0.00871 0.00960 0.01506 0.01596 0.01656 Eigenvalues --- 0.01813 0.01899 0.02044 0.02065 0.02125 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02237 0.02242 0.02284 0.02291 0.02445 Eigenvalues --- 0.02491 0.02555 0.03200 0.03579 0.04699 Eigenvalues --- 0.04803 0.04898 0.05225 0.05526 0.05565 Eigenvalues --- 0.05638 0.06048 0.06452 0.06730 0.07274 Eigenvalues --- 0.07354 0.08457 0.08484 0.09375 0.12676 Eigenvalues --- 0.15276 0.15658 0.15755 0.15898 0.15987 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16016 Eigenvalues --- 0.16031 0.16088 0.16161 0.17085 0.18436 Eigenvalues --- 0.19324 0.20583 0.21148 0.22007 0.22090 Eigenvalues --- 0.22628 0.22960 0.23437 0.23694 0.23960 Eigenvalues --- 0.24370 0.24745 0.24919 0.24969 0.25058 Eigenvalues --- 0.25225 0.25590 0.25783 0.25972 0.27399 Eigenvalues --- 0.27921 0.29447 0.29740 0.30196 0.30563 Eigenvalues --- 0.31846 0.33500 0.34390 0.34471 0.34566 Eigenvalues --- 0.34620 0.34756 0.34915 0.34982 0.35301 Eigenvalues --- 0.35363 0.35387 0.35410 0.35430 0.35450 Eigenvalues --- 0.35679 0.35924 0.35994 0.36570 0.37082 Eigenvalues --- 0.41120 0.41448 0.42145 0.42265 0.42357 Eigenvalues --- 0.42868 0.43727 0.45380 0.46208 0.46543 Eigenvalues --- 0.46853 0.46939 0.47131 0.47322 0.47766 Eigenvalues --- 0.47980 0.48445 0.49607 0.50298 0.52254 Eigenvalues --- 0.52924 0.54132 0.54640 0.56057 0.59393 Eigenvalues --- 0.64011 0.67660 1.25914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.55822007D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38992825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 0.00000 0.00000 -0.00000 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0.03222 -0.00000 0.00000 -0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 -0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.037706D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995621 7.983387 6.705346 2 9 0 -2.015821 10.796394 2.824373 3 9 0 2.461906 9.478491 0.052738 4 8 0 1.049061 8.394235 4.505519 5 7 0 1.083587 11.158336 5.096602 6 7 0 2.107069 10.873408 5.928141 7 7 0 2.704444 12.485582 4.457012 8 7 0 -0.529293 7.361551 6.476196 9 7 0 3.815248 4.266440 11.913519 10 6 0 3.051370 11.696182 5.506343 11 6 0 1.457803 12.111878 4.225239 12 6 0 -0.144641 10.403716 5.144055 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387742 8.321470 4.371862 15 6 0 -1.376300 7.099208 3.446649 16 6 0 -1.519538 7.873713 5.799363 17 6 0 -2.201486 7.296348 8.061288 18 6 0 -0.888086 7.035864 7.764222 19 6 0 3.016504 4.738425 11.211703 20 6 0 0.111994 6.451376 8.664037 21 6 0 -0.089777 6.418173 10.052226 22 6 0 0.857426 5.854163 10.892027 23 6 0 2.034943 5.317659 10.349718 24 6 0 2.252418 5.352691 8.964999 25 6 0 1.295660 5.915998 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202550 9.324513 2.032177 28 6 0 1.349008 9.801973 0.737666 29 6 0 0.392144 10.601094 0.127931 30 6 0 -0.751299 10.927089 0.851522 31 6 0 -0.895476 10.448479 2.144773 32 1 0 4.023664 11.731593 5.978945 33 1 0 0.798769 12.498481 3.461009 34 1 0 0.851649 7.943414 5.351500 35 1 0 -2.242824 8.955948 4.124739 36 1 0 -2.739599 7.103858 8.978920 37 1 0 -0.985786 6.852591 10.484247 38 1 0 0.697615 5.833794 11.965112 39 1 0 3.164679 4.936673 8.549749 40 1 0 1.455253 5.938349 7.061681 41 1 0 1.971918 8.707466 2.479581 42 1 0 0.541091 10.957476 -0.885619 43 1 0 -1.532121 11.548539 0.425907 44 1 0 -0.974359 11.057414 4.872951 45 1 0 -0.277745 10.078347 6.177000 46 1 0 -0.497673 6.482885 3.650285 47 1 0 -2.273080 6.493711 3.600654 48 1 0 -1.346263 7.412248 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892338 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622499 4.241476 4.795727 0.000000 5 N 5.413715 3.860098 5.492013 2.826805 0.000000 6 N 5.915548 5.161155 6.049138 3.047873 1.349132 7 N 7.603652 5.272549 5.338451 4.413815 2.190396 8 N 2.553814 5.229122 7.395236 2.727858 4.349740 9 N 9.344982 12.619597 13.025941 8.920143 10.071274 10 C 7.196427 5.803362 5.916708 3.989203 2.080706 11 C 6.559601 3.969759 5.035149 3.750533 1.344824 12 C 4.052618 3.006067 5.794104 2.422946 1.442306 13 C 4.016751 2.878652 4.879846 1.404901 2.474774 14 C 2.853896 2.985709 5.900282 2.441551 3.831518 15 C 3.744740 3.803340 5.649021 2.946299 5.024929 16 C 1.735412 4.199873 7.172929 2.922787 4.249575 17 C 1.715008 6.301593 9.520811 4.941144 5.873331 18 C 2.541795 6.309951 8.755333 4.027016 5.291358 19 C 8.184294 11.505241 12.136652 7.887248 9.074464 20 C 3.980050 7.583433 9.425496 4.684663 5.985487 21 C 4.700577 8.667198 10.764126 5.997311 6.957309 22 C 6.075184 9.887782 11.541244 6.875767 7.859539 23 C 6.759743 10.151652 11.114073 6.677720 7.912889 24 C 6.290351 9.249814 9.823162 5.530464 7.073626 25 C 4.973048 7.935987 8.908634 4.401227 6.062584 26 C 5.254620 2.376096 3.627787 2.357450 2.959187 27 C 6.423533 3.626557 2.351142 2.646960 3.573201 28 C 7.602385 4.082314 1.346221 4.033411 4.572799 29 C 7.848041 3.620392 2.355802 4.946215 5.047405 30 C 6.926011 2.346963 3.614025 4.796701 4.630441 31 C 5.593400 1.355755 4.073021 3.684327 3.624070 32 H 7.990437 6.877594 6.529586 4.707143 3.122692 33 H 6.731211 3.350272 4.847956 4.242462 2.133606 34 H 4.078724 4.769512 5.746848 0.978721 3.233341 35 H 2.858691 2.264889 6.244095 3.361105 4.106098 36 H 2.451174 7.213676 10.600532 6.002528 6.791756 37 H 4.426988 8.676878 11.295942 6.500958 7.200588 38 H 6.776863 10.749104 12.581781 7.894613 8.699205 39 H 7.115728 9.692978 9.660290 5.725938 7.413789 40 H 4.911154 7.321457 7.916517 3.567960 5.589986 41 H 6.561846 4.514926 2.593094 2.248155 3.693872 42 H 8.886861 4.508634 2.599507 5.991043 6.010126 43 H 7.367734 2.559751 4.514045 5.766747 5.367455 44 H 4.110087 2.312887 6.126612 3.364782 2.072522 45 H 3.472011 3.844035 6.735881 2.718546 2.046182 46 H 4.221925 4.646855 5.538511 2.603281 5.143157 47 H 3.518567 4.379711 6.626968 3.932861 5.938333 48 H 4.645933 3.475780 4.927474 3.337082 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425370 6.386693 0.000000 9 N 9.077150 11.152923 7.617036 0.000000 10 C 1.321581 1.358163 5.705329 9.840552 0.000000 11 C 2.203459 1.321926 5.619694 11.234683 2.086501 12 C 2.430143 3.594925 3.343250 9.958540 3.466440 13 C 3.268895 4.341826 2.936434 9.933075 4.233641 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704054 6.832740 3.156643 10.327857 6.706621 16 C 4.708187 6.396349 1.304223 8.880048 5.965763 17 C 5.992438 7.999194 2.304994 7.760226 7.312918 18 C 5.202776 7.317331 1.376160 6.856218 6.506603 19 C 8.147460 10.283077 6.471359 1.163318 8.997929 20 C 5.569543 7.799455 2.454855 5.389543 6.791093 21 C 6.456262 8.713642 3.724396 4.831521 7.641285 22 C 7.169002 9.423196 4.867728 3.508992 8.243068 23 C 7.100837 9.303297 5.075133 2.592301 8.073225 24 C 6.302535 8.450113 4.238818 3.509437 7.269147 25 C 5.486493 7.659428 2.858236 4.832347 6.587822 26 C 3.959617 4.231508 4.394710 11.254137 4.543515 27 C 4.289029 4.257684 5.157694 11.404000 4.594865 28 C 5.353845 4.782520 6.512634 12.713149 5.406139 29 C 6.054548 5.257278 7.186387 13.811067 6.099018 30 C 5.826252 5.231694 6.663280 13.696181 6.059633 31 C 4.848682 4.738741 5.331458 12.483467 5.332402 32 H 2.100572 2.150610 6.330398 9.538926 1.081648 33 H 3.230984 2.150299 6.102717 12.178283 3.146632 34 H 3.239360 4.986407 1.873635 8.084748 4.352702 35 H 5.084336 6.086393 3.317776 10.925054 6.119330 36 H 6.856161 8.890907 3.348953 7.721971 8.166000 37 H 6.818417 9.037475 4.065943 5.637458 8.033587 38 H 7.989323 10.229625 5.828168 3.489828 9.034570 39 H 6.575423 8.599322 4.881094 3.491046 7.413914 40 H 5.105349 7.156190 2.511318 5.648467 6.174084 41 H 4.074571 4.326776 4.903108 10.588662 4.388499 42 H 6.991901 5.963129 8.262730 14.809051 6.906835 43 H 6.631295 5.922528 7.425801 14.614669 6.844050 44 H 3.262282 3.968157 4.053132 10.891614 4.125010 45 H 2.526141 4.200785 2.744772 9.134468 3.761672 46 H 5.590169 6.851039 2.959532 9.580968 6.574125 47 H 6.616996 7.836556 3.473137 10.541925 7.684212 48 H 6.029479 6.810231 4.157808 11.271601 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413361 2.953081 2.505770 1.501871 2.481056 17 C 7.162052 4.732504 4.781469 3.914705 4.691981 18 C 6.617666 4.331329 4.226764 3.662041 4.345549 19 C 10.276577 8.882832 8.851084 8.889264 9.228547 20 C 7.318156 5.298785 5.225766 4.916220 5.464050 21 C 8.292590 6.322792 6.462320 6.129746 6.764066 22 C 9.163270 7.398767 7.523043 7.323997 7.872313 23 C 9.165356 7.597202 7.555395 7.514813 7.903344 24 C 8.293573 6.771880 6.533120 6.569728 6.831552 25 C 7.327774 5.581744 5.284432 5.209910 5.523928 26 C 3.187208 2.502791 1.520213 2.534748 3.001528 27 C 3.555852 3.558566 2.529320 3.631781 3.688249 28 C 4.184574 4.691412 3.804238 4.784252 4.697960 29 C 4.495112 5.048623 4.346950 5.135722 5.138530 30 C 4.203073 4.366669 3.844396 4.425732 4.666689 31 C 3.554315 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157680 6.595072 7.551895 33 H 1.080665 2.847931 3.525235 4.801865 5.820935 34 H 4.360273 2.662464 1.921359 2.473356 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080590 5.685865 5.840307 4.953290 5.697774 37 H 8.532666 6.468049 6.753798 6.299239 7.052737 38 H 9.994892 8.253508 8.483006 8.258007 8.858138 39 H 8.549759 7.241471 6.880626 7.045291 7.165101 40 H 6.793959 5.116293 4.578752 4.582250 4.736427 41 H 3.860267 3.802171 2.722792 3.875182 3.838265 42 H 5.319199 6.093755 5.431267 6.189510 6.109923 43 H 4.867434 5.049420 4.694513 5.099548 5.380122 44 H 2.728890 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187709 46 H 5.986654 4.210569 2.772100 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233669 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715873 10.202886 6.705507 27 C 4.868909 7.214644 6.516518 10.420477 7.309295 28 C 6.129235 8.515844 7.875813 11.752681 8.693909 29 C 6.577103 8.976994 8.524247 12.810471 9.495459 30 C 5.864677 8.201588 7.933836 12.642359 9.045035 31 C 4.513858 6.829843 6.574512 11.406907 7.713147 32 H 6.755929 7.922124 7.025836 8.792072 7.098702 33 H 5.677229 7.564806 7.155649 11.189731 8.006912 34 H 2.414119 4.133192 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611605 2.942188 37 H 4.824491 2.746921 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648544 6.840815 42 H 7.644918 10.048519 9.604235 13.825681 10.568112 43 H 6.509880 8.765171 8.638859 13.542564 9.826035 44 H 3.360270 5.081038 4.953761 9.799815 6.063669 45 H 2.558334 3.871800 3.485468 8.044568 4.414993 46 H 2.756293 4.798088 4.169255 8.518663 5.050782 47 H 2.703063 4.532836 4.421248 9.433387 5.597161 48 H 3.435157 5.726935 5.397137 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968317 9.000097 8.949855 7.850089 6.650119 27 C 8.627752 9.521522 9.269803 8.058636 6.990209 28 C 10.014052 10.905865 10.628787 9.396876 8.355501 29 C 10.780571 11.773513 11.623184 10.445101 9.320355 30 C 10.267467 11.363728 11.377371 10.291975 9.074166 31 C 8.911809 10.034683 10.111073 9.076993 7.824280 32 H 7.857764 8.289006 8.012317 7.262522 6.775609 33 H 9.011316 9.968472 10.027295 9.136155 8.088016 34 H 5.030852 5.921355 5.768619 4.661693 3.471563 35 H 6.797868 8.064044 8.383722 7.524546 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175353 8.952802 8.569353 7.307109 6.342389 42 H 11.859162 12.839658 12.659855 11.461978 10.360767 43 H 11.003046 12.152182 12.248667 11.208362 9.956996 44 H 7.009274 8.164467 8.485025 7.726630 6.497983 45 H 5.333815 6.431471 6.739751 6.042060 4.861268 46 H 6.415249 7.394215 7.256328 6.089871 4.862524 47 H 6.811409 7.960729 8.092714 7.110433 5.798616 48 H 7.818391 8.910810 8.889418 7.764966 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510031 5.415690 6.192594 6.978562 7.052515 33 H 3.027601 3.504094 3.871758 3.856790 3.417807 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761654 4.047871 5.008920 5.062019 4.101706 36 H 7.271859 8.290301 9.587221 10.018907 9.199187 37 H 8.272504 9.073957 10.447294 11.099695 10.461639 38 H 9.975712 10.540554 11.925867 12.764769 12.310682 39 H 8.076078 8.098261 9.380642 10.521389 10.511073 40 H 5.840836 6.068433 7.411616 8.423081 8.265741 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958909 4.029719 45 H 3.453155 4.465321 5.684105 6.108457 5.413440 46 H 3.330104 3.685631 4.786431 5.491666 5.258169 47 H 4.009354 4.749059 5.679861 6.002818 5.434003 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367511 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428419 4.980529 4.932078 0.000000 35 H 2.821926 7.100081 4.716075 3.479358 0.000000 36 H 7.828975 8.726828 8.489367 5.173017 5.219205 37 H 9.082147 8.318473 9.186217 5.559780 6.815247 38 H 10.966874 9.037745 10.805002 6.943637 8.936749 39 H 9.374891 7.315588 9.416674 4.961794 8.060792 40 H 7.074122 6.428898 7.512067 2.703580 5.604222 41 H 3.371227 5.059698 4.087942 3.175955 4.531262 42 H 3.392060 7.736266 4.618903 6.934166 6.071242 43 H 2.137743 7.857257 3.943003 6.552919 4.572525 44 H 2.796423 5.163137 2.685934 3.641471 2.566122 45 H 4.096028 4.612436 3.793750 2.552434 3.055010 46 H 4.260370 7.308493 6.156621 2.616858 3.063773 47 H 4.433687 8.528813 6.746334 3.864069 2.517577 48 H 3.080085 7.765529 5.621137 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304077 4.963808 4.307661 0.000000 40 H 4.757205 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732883 9.992854 7.244894 5.378717 42 H 11.087039 12.184222 13.835386 11.496062 9.443882 43 H 9.714279 11.113982 13.068408 11.479264 9.188696 44 H 5.967047 7.011940 8.965514 8.253117 6.074404 45 H 4.770647 5.427633 7.243604 6.626992 4.574443 46 H 5.814310 6.861339 8.425342 6.309385 3.968383 47 H 5.432832 7.012115 8.900824 7.515791 5.117382 48 H 6.732153 8.111852 9.907824 8.018695 5.635105 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955477 4.508714 0.000000 45 H 4.539956 7.164073 6.067124 1.773242 0.000000 46 H 3.523944 6.455650 6.093238 4.759039 4.400000 47 H 4.917064 6.926139 6.014926 4.912514 4.844433 48 H 3.562904 5.188876 4.586886 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970389520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426355152 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000012 -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 4.00D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2392 71. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2199 1151. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000183 -0.000003052 -0.000001914 2 9 -0.000000443 -0.000001577 -0.000000939 3 9 0.000002183 0.000002695 0.000001273 4 8 0.000000618 0.000000794 0.000000210 5 7 -0.000002035 0.000000900 0.000000677 6 7 -0.000002077 0.000001378 0.000001390 7 7 -0.000002965 0.000002198 0.000001808 8 7 0.000000323 -0.000000904 -0.000000632 9 7 0.000000052 0.000001904 0.000001143 10 6 -0.000002713 0.000002167 0.000002164 11 6 -0.000002407 0.000001156 0.000001286 12 6 -0.000001486 -0.000000512 0.000000005 13 6 0.000000259 -0.000000060 -0.000000155 14 6 0.000000736 -0.000001352 -0.000000918 15 6 0.000002338 -0.000001028 -0.000001081 16 6 0.000000347 -0.000001638 -0.000001168 17 6 -0.000000409 -0.000002533 -0.000001617 18 6 0.000000060 -0.000001446 -0.000000881 19 6 0.000000183 0.000001268 0.000000910 20 6 0.000000020 -0.000000725 -0.000000394 21 6 -0.000000717 -0.000001089 -0.000000685 22 6 -0.000000586 -0.000000495 -0.000000187 23 6 -0.000000078 0.000000693 0.000000419 24 6 0.000000755 0.000001051 0.000000480 25 6 0.000000742 0.000000351 0.000000116 26 6 0.000000493 0.000000231 0.000000085 27 6 0.000001259 0.000001302 0.000000554 28 6 0.000001372 0.000001631 0.000000899 29 6 0.000001177 0.000000947 0.000000319 30 6 0.000000523 -0.000000169 -0.000000221 31 6 0.000000061 -0.000000476 -0.000000266 32 1 -0.000002968 0.000003068 0.000002528 33 1 -0.000002240 0.000000707 0.000000961 34 1 0.000000575 0.000000373 0.000000303 35 1 0.000000333 -0.000001950 -0.000001341 36 1 -0.000000667 -0.000003202 -0.000001884 37 1 -0.000001323 -0.000001931 -0.000000991 38 1 -0.000001250 -0.000000765 -0.000000250 39 1 0.000001358 0.000001874 0.000000958 40 1 0.000001311 0.000000687 0.000000163 41 1 0.000001454 0.000001885 0.000000918 42 1 0.000001376 0.000001224 0.000000532 43 1 0.000000160 -0.000000749 -0.000000517 44 1 -0.000001830 -0.000000991 -0.000000359 45 1 -0.000001712 -0.000000584 -0.000000025 46 1 0.000002701 -0.000000406 -0.000000799 47 1 0.000002715 -0.000001931 -0.000001766 48 1 0.000002607 -0.000000919 -0.000001109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003202 RMS 0.000001352 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 0.000000037 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 17 81 DE= -1.14D-11 DEPred=-1.04D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00250 0.00295 0.00348 0.00479 0.00677 Eigenvalues --- 0.00876 0.00963 0.01510 0.01598 0.01655 Eigenvalues --- 0.01813 0.01899 0.02043 0.02065 0.02124 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02284 0.02292 0.02444 Eigenvalues --- 0.02492 0.02566 0.03201 0.03579 0.04699 Eigenvalues --- 0.04810 0.04899 0.05224 0.05525 0.05559 Eigenvalues --- 0.05638 0.06047 0.06454 0.06711 0.07230 Eigenvalues --- 0.07337 0.08455 0.08487 0.09379 0.12654 Eigenvalues --- 0.15155 0.15674 0.15759 0.15898 0.15988 Eigenvalues --- 0.15998 0.16001 0.16003 0.16009 0.16016 Eigenvalues --- 0.16031 0.16094 0.16152 0.17007 0.18417 Eigenvalues --- 0.19313 0.20619 0.21149 0.22011 0.22125 Eigenvalues --- 0.22661 0.22961 0.23425 0.23695 0.23954 Eigenvalues --- 0.24377 0.24746 0.24918 0.24969 0.25059 Eigenvalues --- 0.25225 0.25592 0.25790 0.25970 0.27411 Eigenvalues --- 0.27912 0.29465 0.29739 0.30207 0.30550 Eigenvalues --- 0.31863 0.33518 0.34397 0.34469 0.34573 Eigenvalues --- 0.34619 0.34758 0.34905 0.34978 0.35302 Eigenvalues --- 0.35363 0.35387 0.35412 0.35431 0.35450 Eigenvalues --- 0.35678 0.35924 0.35991 0.36572 0.37081 Eigenvalues --- 0.41125 0.41476 0.42119 0.42276 0.42352 Eigenvalues --- 0.42875 0.43713 0.45380 0.46262 0.46532 Eigenvalues --- 0.46852 0.46952 0.47144 0.47304 0.47768 Eigenvalues --- 0.48037 0.48388 0.49611 0.50299 0.52267 Eigenvalues --- 0.52911 0.54150 0.54756 0.56070 0.59436 Eigenvalues --- 0.63928 0.67600 1.25934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.94103943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50241109D-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 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 -0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 -0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000017 0.000004 NO Predicted change in Energy=-6.494484D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995617 7.983396 6.705350 2 9 0 -2.015821 10.796384 2.824370 3 9 0 2.461920 9.478502 0.052748 4 8 0 1.049064 8.394234 4.505522 5 7 0 1.083580 11.158343 5.096597 6 7 0 2.107073 10.873414 5.928122 7 7 0 2.704419 12.485608 4.457003 8 7 0 -0.529293 7.361545 6.476196 9 7 0 3.815241 4.266419 11.913515 10 6 0 3.051363 11.696200 5.506322 11 6 0 1.457778 12.111897 4.225241 12 6 0 -0.144642 10.403713 5.144056 13 6 0 -0.084434 9.167517 4.203925 14 6 0 -1.387739 8.321465 4.371863 15 6 0 -1.376292 7.099203 3.446651 16 6 0 -1.519537 7.873711 5.799364 17 6 0 -2.201482 7.296358 8.061293 18 6 0 -0.888085 7.035865 7.764224 19 6 0 3.016497 4.738409 11.211701 20 6 0 0.111994 6.451374 8.664038 21 6 0 -0.089767 6.418191 10.052229 22 6 0 0.857435 5.854177 10.892029 23 6 0 2.034938 5.317648 10.349717 24 6 0 2.252403 5.352659 8.964996 25 6 0 1.295647 5.915971 8.134336 26 6 0 0.061840 9.644872 2.768034 27 6 0 1.202558 9.324517 2.032183 28 6 0 1.349018 9.801979 0.737674 29 6 0 0.392154 10.601096 0.127936 30 6 0 -0.751293 10.927086 0.851523 31 6 0 -0.895473 10.448475 2.144773 32 1 0 4.023663 11.731614 5.978913 33 1 0 0.798733 12.498502 3.461021 34 1 0 0.851651 7.943410 5.351502 35 1 0 -2.242822 8.955942 4.124737 36 1 0 -2.739594 7.103874 8.978927 37 1 0 -0.985766 6.852629 10.484251 38 1 0 0.697632 5.833823 11.965116 39 1 0 3.164654 4.936621 8.549743 40 1 0 1.455231 5.938307 7.061677 41 1 0 1.971927 8.707473 2.479589 42 1 0 0.541102 10.957480 -0.885613 43 1 0 -1.532116 11.548533 0.425906 44 1 0 -0.974365 11.057406 4.872953 45 1 0 -0.277742 10.078346 6.177002 46 1 0 -0.497665 6.482881 3.650290 47 1 0 -2.273072 6.493705 3.600654 48 1 0 -1.346253 7.412242 2.399758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892332 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622497 4.241476 4.795727 0.000000 5 N 5.413707 3.860093 5.492004 2.826811 0.000000 6 N 5.915550 5.161150 6.049109 3.047869 1.349132 7 N 7.603643 5.272536 5.338441 4.413831 2.190396 8 N 2.553814 5.229122 7.395238 2.727858 4.349750 9 N 9.344982 12.619599 13.025939 8.920143 10.071293 10 C 7.196426 5.803352 5.916680 3.989208 2.080706 11 C 6.559588 3.969748 5.035153 3.750550 1.344824 12 C 4.052608 3.006068 5.794101 2.422946 1.442306 13 C 4.016747 2.878652 4.879846 1.404900 2.474775 14 C 2.853897 2.985707 5.900285 2.441551 3.831518 15 C 3.744747 3.803338 5.649028 2.946297 5.024929 16 C 1.735412 4.199870 7.172932 2.922787 4.249577 17 C 1.715008 6.301588 9.520812 4.941142 5.873327 18 C 2.541795 6.309949 8.755334 4.027015 5.291362 19 C 8.184294 11.505243 12.136650 7.887248 9.074481 20 C 3.980050 7.583432 9.425496 4.684662 5.985497 21 C 4.700578 8.667192 10.764118 5.997303 6.957303 22 C 6.075184 9.887778 11.541236 6.875761 7.859539 23 C 6.759742 10.151653 11.114072 6.677720 7.912905 24 C 6.290349 9.249820 9.823169 5.530471 7.073657 25 C 4.973047 7.935994 8.908641 4.401236 6.062614 26 C 5.254618 2.376096 3.627787 2.357450 2.959182 27 C 6.423532 3.626557 2.351142 2.646959 3.573194 28 C 7.602385 4.082313 1.346221 4.033411 4.572789 29 C 7.848040 3.620392 2.355802 4.946215 5.047395 30 C 6.926008 2.346963 3.614025 4.796700 4.630432 31 C 5.593396 1.355755 4.073021 3.684327 3.624063 32 H 7.990440 6.877584 6.529548 4.707146 3.122692 33 H 6.731192 3.350260 4.847981 4.242483 2.133606 34 H 4.078723 4.769513 5.746848 0.978721 3.233351 35 H 2.858691 2.264887 6.244097 3.361105 4.106097 36 H 2.451175 7.213672 10.600532 6.002525 6.791750 37 H 4.426989 8.676866 11.295929 6.500945 7.200568 38 H 6.776864 10.749097 12.581769 7.894602 8.699196 39 H 7.115726 9.692989 9.660302 5.725952 7.413832 40 H 4.911151 7.321468 7.916533 3.567980 5.590031 41 H 6.561847 4.514926 2.593094 2.248154 3.693867 42 H 8.886860 4.508634 2.599507 5.991043 6.010114 43 H 7.367730 2.559751 4.514045 5.766746 5.367445 44 H 4.110070 2.312889 6.126611 3.364782 2.072521 45 H 3.472004 3.844039 6.735877 2.718546 2.046183 46 H 4.221931 4.646854 5.538519 2.603279 5.143159 47 H 3.518578 4.379709 6.626975 3.932860 5.938334 48 H 4.645939 3.475779 4.927480 3.337078 5.216350 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425385 6.386709 0.000000 9 N 9.077177 11.152962 7.617035 0.000000 10 C 1.321581 1.358163 5.705347 9.840593 0.000000 11 C 2.203459 1.321926 5.619705 11.234710 2.086501 12 C 2.430144 3.594924 3.343253 9.958545 3.466440 13 C 3.268890 4.341829 2.936435 9.933076 4.233639 14 C 4.598706 5.838930 2.467103 10.019527 5.690471 15 C 5.704051 6.832744 3.156640 10.327849 6.706621 16 C 4.708195 6.396354 1.304223 8.880048 5.965771 17 C 5.992444 7.999193 2.304994 7.760226 7.312924 18 C 5.202789 7.317342 1.376159 6.856218 6.506619 19 C 8.147487 10.283114 6.471358 1.163318 8.997967 20 C 5.569562 7.799475 2.454855 5.389542 6.791117 21 C 6.456266 8.713644 3.724394 4.831521 7.641292 22 C 7.169010 9.423206 4.867726 3.508992 8.243082 23 C 7.100862 9.303330 5.075132 2.592301 8.073260 24 C 6.302575 8.450165 4.238819 3.509436 7.269200 25 C 5.486532 7.659475 2.858237 4.832346 6.587871 26 C 3.959603 4.231504 4.394711 11.254137 4.543503 27 C 4.289006 4.257680 5.157695 11.403999 4.594846 28 C 5.353819 4.782509 6.512635 12.713147 5.406113 29 C 6.054525 5.257260 7.186388 13.811066 6.098991 30 C 5.826234 5.231675 6.663281 13.696181 6.059611 31 C 4.848669 4.738728 5.331458 12.483467 5.332387 32 H 2.100572 2.150610 6.330418 9.538976 1.081648 33 H 3.230984 2.150299 6.102725 12.178307 3.146632 34 H 3.239367 4.986426 1.873636 8.084748 4.352716 35 H 5.084337 6.086389 3.317777 10.925054 6.119329 36 H 6.856167 8.890903 3.348953 7.721970 8.166005 37 H 6.818407 9.037458 4.065940 5.637459 8.033577 38 H 7.989323 10.229624 5.828166 3.489829 9.034574 39 H 6.575475 8.599392 4.881096 3.491045 7.413983 40 H 5.105402 7.156253 2.511321 5.648468 6.174148 41 H 4.074548 4.326779 4.903110 10.588660 4.388483 42 H 6.991876 5.963109 8.262731 14.809050 6.906806 43 H 6.631280 5.922506 7.425802 14.614670 6.844028 44 H 3.262284 3.968152 4.053130 10.891618 4.125010 45 H 2.526147 4.200785 2.744777 9.134472 3.761676 46 H 5.590167 6.851049 2.959527 9.580958 6.574128 47 H 6.616996 7.836560 3.473134 10.541917 7.684214 48 H 6.029471 6.810231 4.157805 11.271592 6.880557 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323890 1.554237 0.000000 14 C 4.741924 2.545060 1.562885 0.000000 15 C 5.810788 3.913814 2.553485 1.532995 0.000000 16 C 5.413362 2.953079 2.505769 1.501871 2.481056 17 C 7.162045 4.732496 4.781466 3.914705 4.691985 18 C 6.617671 4.331326 4.226762 3.662040 4.345549 19 C 10.276602 8.882837 8.851084 8.889262 9.228540 20 C 7.318168 5.298785 5.225766 4.916219 5.464046 21 C 8.292586 6.322781 6.462312 6.129743 6.764066 22 C 9.163271 7.398759 7.523037 7.323994 7.872311 23 C 9.165378 7.597206 7.555395 7.514811 7.903338 24 C 8.293612 6.771895 6.533127 6.569728 6.831543 25 C 7.327811 5.581759 5.284440 5.209910 5.523919 26 C 3.187210 2.502790 1.520213 2.534749 3.001529 27 C 3.555858 3.558563 2.529320 3.631783 3.688253 28 C 4.184576 4.691409 3.804238 4.784255 4.697965 29 C 4.495107 5.048621 4.346950 5.135723 5.138534 30 C 4.203064 4.366668 3.844396 4.425733 4.666691 31 C 3.554309 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157677 6.595074 7.551894 33 H 1.080665 2.847929 3.525245 4.801867 5.820943 34 H 4.360291 2.662466 1.921360 2.473355 3.050389 35 H 4.864626 2.745434 2.170178 1.093068 2.158276 36 H 8.080579 5.685855 5.840303 4.953290 5.697779 37 H 8.532644 6.468027 6.753784 6.299235 7.052739 38 H 9.994884 8.253495 8.482996 8.258004 8.858137 39 H 8.549814 7.241494 6.880638 7.045292 7.165089 40 H 6.794011 5.116319 4.578768 4.582251 4.736414 41 H 3.860279 3.802168 2.722792 3.875185 3.838270 42 H 5.319192 6.093752 5.431267 6.189512 6.109928 43 H 4.867421 5.049419 4.694513 5.099548 5.380123 44 H 2.728883 1.090528 2.193458 2.812000 4.226494 45 H 3.310095 1.091126 2.181745 2.752681 4.187711 46 H 5.986664 4.210569 2.772101 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769032 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032218 2.500760 3.716843 1.403169 22 C 5.971913 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217454 5.715871 10.202886 6.705506 27 C 4.868911 7.214643 6.516518 10.420476 7.309295 28 C 6.129236 8.515843 7.875813 11.752680 8.693908 29 C 6.577104 8.976993 8.524247 12.810470 9.495459 30 C 5.864676 8.201586 7.933835 12.642360 9.045035 31 C 4.513857 6.829839 6.574510 11.406908 7.713146 32 H 6.755939 7.922135 7.025856 8.792120 7.098732 33 H 5.677228 7.564792 7.155648 11.189753 8.006919 34 H 2.414119 4.133191 3.109911 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824488 2.746924 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409026 39 H 6.175169 5.882377 4.631258 2.673436 3.409732 40 H 3.766758 4.026796 2.681293 4.593474 2.152925 41 H 4.889415 7.110837 6.237091 9.648542 6.840814 42 H 7.644919 10.048518 9.604234 13.825680 10.568111 43 H 6.509879 8.765168 8.638857 13.542564 9.826034 44 H 3.360263 5.081024 4.953754 9.799818 6.063665 45 H 2.558335 3.871793 3.485467 8.044572 4.414994 46 H 2.756293 4.798092 4.169253 8.518654 5.050777 47 H 2.703065 4.532844 4.421249 9.433379 5.597159 48 H 3.435157 5.726938 5.397136 10.189863 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968309 9.000091 8.949855 7.850095 6.650126 27 C 8.627745 9.521515 9.269802 8.058643 6.990216 28 C 10.014044 10.905858 10.628786 9.396882 8.355509 29 C 10.780564 11.773506 11.623183 10.445107 9.320362 30 C 10.267460 11.363722 11.377371 10.291981 9.074172 31 C 8.911802 10.034678 10.111073 9.076999 7.824287 32 H 7.857778 8.289028 8.012360 7.262583 6.775664 33 H 9.011306 9.968470 10.027313 9.136190 8.088047 34 H 5.030845 5.921349 5.768618 4.661699 3.471571 35 H 6.797867 8.064043 8.383722 7.524547 6.151347 36 H 2.940021 4.261493 5.278809 5.290272 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175345 8.952795 8.569352 7.307116 6.342397 42 H 11.859154 12.839651 12.659854 11.461984 10.360774 43 H 11.003039 12.152176 12.248667 11.208367 9.957002 44 H 7.009261 8.164458 8.485027 7.726642 6.497994 45 H 5.333803 6.431463 6.739754 6.042074 4.861283 46 H 6.415247 7.394211 7.256320 6.089859 4.862512 47 H 6.811413 7.960730 8.092708 7.110421 5.798604 48 H 7.818389 8.910807 8.889411 7.764957 6.488748 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510016 5.415666 6.192561 6.978529 7.052489 33 H 3.027614 3.504117 3.871779 3.856801 3.417808 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761654 4.047872 5.008921 5.062020 4.101706 36 H 7.271856 8.290300 9.587220 10.018905 9.199184 37 H 8.272491 9.073943 10.447280 11.099682 10.461626 38 H 9.975702 10.540543 11.925855 12.764758 12.310672 39 H 8.076090 8.098274 9.380654 10.521401 10.511084 40 H 5.840850 6.068449 7.411631 8.423094 8.265753 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976415 4.906602 4.958909 4.029720 45 H 3.453155 4.465319 5.684102 6.108456 5.413440 46 H 3.330106 3.685637 4.786438 5.491672 5.258172 47 H 4.009355 4.749063 5.679866 6.002822 5.434004 48 H 2.665143 3.207544 3.967096 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367493 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428420 4.980541 4.932097 0.000000 35 H 2.821925 7.100081 4.716068 3.479358 0.000000 36 H 7.828972 8.726838 8.489349 5.173014 5.219205 37 H 9.082134 8.318470 9.186189 5.559768 6.815243 38 H 10.966865 9.037756 10.804989 6.943628 8.936746 39 H 9.374903 7.315667 9.416725 4.961805 8.060795 40 H 7.074134 6.428968 7.512115 2.703599 5.604225 41 H 3.371227 5.059676 4.087970 3.175955 4.531264 42 H 3.392060 7.736229 4.618913 6.934166 6.071243 43 H 2.137743 7.857231 3.942996 6.552919 4.572524 44 H 2.796424 5.163138 2.685923 3.641472 2.566118 45 H 4.096029 4.612442 3.793745 2.552436 3.055015 46 H 4.260371 7.308495 6.156636 2.616854 3.063772 47 H 4.433687 8.528815 6.746338 3.864067 2.517577 48 H 3.080086 7.765521 5.621146 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757200 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732869 9.992843 7.244907 5.378734 42 H 11.087038 12.184209 13.835375 11.496074 9.443895 43 H 9.714276 11.113969 13.068399 11.479275 9.188707 44 H 5.967032 7.011915 8.965499 8.253137 6.074424 45 H 4.770638 5.427609 7.243590 6.627014 4.574469 46 H 5.814314 6.861340 8.425340 6.309370 3.968366 47 H 5.432842 7.012125 8.900829 7.515774 5.117362 48 H 6.732158 8.111853 9.907822 8.018684 5.635094 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955477 4.508715 0.000000 45 H 4.539952 7.164071 6.067125 1.773242 0.000000 46 H 3.523952 6.455655 6.093240 4.759036 4.400001 47 H 4.917070 6.926143 6.014926 4.912510 4.844436 48 H 3.562908 5.188881 4.586888 4.420658 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970144425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426109906 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000008 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 3.77D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2286 2133. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2345 1313. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000255 -0.000003020 -0.000001894 2 9 -0.000000485 -0.000001548 -0.000000902 3 9 0.000002135 0.000002687 0.000001311 4 8 0.000000645 0.000000746 0.000000413 5 7 -0.000002054 0.000000686 0.000000875 6 7 -0.000002266 0.000001481 0.000001352 7 7 -0.000002776 0.000002221 0.000001911 8 7 0.000000429 -0.000000867 -0.000000693 9 7 0.000000140 0.000001860 0.000001223 10 6 -0.000002737 0.000002239 0.000002027 11 6 -0.000002354 0.000001089 0.000001202 12 6 -0.000001397 -0.000000324 0.000000052 13 6 0.000000074 -0.000000145 -0.000000117 14 6 0.000000773 -0.000001246 -0.000000986 15 6 0.000002287 -0.000001136 -0.000001184 16 6 0.000000426 -0.000001653 -0.000001084 17 6 -0.000000379 -0.000002594 -0.000001577 18 6 0.000000011 -0.000001411 -0.000000929 19 6 -0.000000135 0.000001445 0.000000650 20 6 0.000000007 -0.000000713 -0.000000506 21 6 -0.000000702 -0.000001151 -0.000000498 22 6 -0.000000602 -0.000000513 -0.000000193 23 6 0.000000164 0.000000580 0.000000442 24 6 0.000000777 0.000001048 0.000000668 25 6 0.000000808 0.000000364 0.000000092 26 6 0.000000518 0.000000200 0.000000022 27 6 0.000001162 0.000001294 0.000000630 28 6 0.000001489 0.000001651 0.000000742 29 6 0.000001136 0.000000926 0.000000374 30 6 0.000000451 -0.000000156 -0.000000168 31 6 0.000000187 -0.000000492 -0.000000363 32 1 -0.000002996 0.000003045 0.000002536 33 1 -0.000002281 0.000000732 0.000000890 34 1 0.000000552 0.000000479 0.000000154 35 1 0.000000367 -0.000001965 -0.000001324 36 1 -0.000000731 -0.000003186 -0.000001906 37 1 -0.000001333 -0.000001965 -0.000000994 38 1 -0.000001280 -0.000000775 -0.000000273 39 1 0.000001344 0.000001921 0.000000936 40 1 0.000001326 0.000000700 0.000000179 41 1 0.000001467 0.000001877 0.000000919 42 1 0.000001389 0.000001224 0.000000511 43 1 0.000000178 -0.000000747 -0.000000513 44 1 -0.000001833 -0.000001015 -0.000000271 45 1 -0.000001701 -0.000000654 -0.000000099 46 1 0.000002716 -0.000000405 -0.000000787 47 1 0.000002734 -0.000001896 -0.000001750 48 1 0.000002604 -0.000000920 -0.000001096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003186 RMS 0.000001353 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 0.000000036 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 82 DE= 5.91D-12 DEPred=-6.49D-12 R=-9.10D-01 Trust test=-9.10D-01 RLast= 5.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00229 0.00287 0.00340 0.00449 0.00754 Eigenvalues --- 0.00870 0.00960 0.01499 0.01599 0.01656 Eigenvalues --- 0.01813 0.01899 0.02044 0.02065 0.02124 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02237 0.02242 0.02287 0.02290 0.02446 Eigenvalues --- 0.02491 0.02551 0.03201 0.03579 0.04699 Eigenvalues --- 0.04809 0.04894 0.05228 0.05533 0.05569 Eigenvalues --- 0.05638 0.06054 0.06450 0.06730 0.07302 Eigenvalues --- 0.07375 0.08464 0.08483 0.09381 0.12680 Eigenvalues --- 0.15264 0.15678 0.15767 0.15896 0.15987 Eigenvalues --- 0.15998 0.16001 0.16003 0.16009 0.16017 Eigenvalues --- 0.16035 0.16090 0.16159 0.17065 0.18427 Eigenvalues --- 0.19366 0.20544 0.21200 0.22011 0.22078 Eigenvalues --- 0.22621 0.22962 0.23439 0.23696 0.23961 Eigenvalues --- 0.24368 0.24742 0.24920 0.24969 0.25059 Eigenvalues --- 0.25227 0.25594 0.25790 0.25979 0.27396 Eigenvalues --- 0.27978 0.29478 0.29746 0.30216 0.30564 Eigenvalues --- 0.31879 0.33518 0.34399 0.34470 0.34574 Eigenvalues --- 0.34618 0.34758 0.34912 0.34983 0.35304 Eigenvalues --- 0.35363 0.35388 0.35419 0.35430 0.35451 Eigenvalues --- 0.35679 0.35923 0.35997 0.36573 0.37081 Eigenvalues --- 0.40941 0.41467 0.42217 0.42228 0.42364 Eigenvalues --- 0.42878 0.43755 0.45378 0.46338 0.46554 Eigenvalues --- 0.46860 0.46988 0.47151 0.47327 0.47769 Eigenvalues --- 0.48037 0.48433 0.49602 0.50272 0.52246 Eigenvalues --- 0.52922 0.54152 0.54730 0.56068 0.59459 Eigenvalues --- 0.63974 0.67608 1.25885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.89166318D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28930508D-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 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 -0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 -0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -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 0.000151 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.242142D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995623 7.983382 6.705345 2 9 0 -2.015819 10.796399 2.824375 3 9 0 2.461897 9.478482 0.052731 4 8 0 1.049061 8.394237 4.505518 5 7 0 1.083591 11.158335 5.096603 6 7 0 2.107068 10.873408 5.928148 7 7 0 2.704455 12.485573 4.457013 8 7 0 -0.529292 7.361555 6.476197 9 7 0 3.815250 4.266446 11.913520 10 6 0 3.051374 11.696177 5.506350 11 6 0 1.457814 12.111871 4.225237 12 6 0 -0.144639 10.403718 5.144055 13 6 0 -0.084437 9.167521 4.203923 14 6 0 -1.387743 8.321473 4.371863 15 6 0 -1.376303 7.099211 3.446650 16 6 0 -1.519538 7.873715 5.799364 17 6 0 -2.201487 7.296342 8.061286 18 6 0 -0.888086 7.035864 7.764222 19 6 0 3.016505 4.738430 11.211704 20 6 0 0.111994 6.451377 8.664037 21 6 0 -0.089784 6.418161 10.052225 22 6 0 0.857420 5.854152 10.892026 23 6 0 2.034944 5.317663 10.349719 24 6 0 2.252427 5.352708 8.965002 25 6 0 1.295667 5.916013 8.134340 26 6 0 0.061834 9.644874 2.768031 27 6 0 1.202546 9.324510 2.032174 28 6 0 1.349002 9.801969 0.737662 29 6 0 0.392139 10.601091 0.127928 30 6 0 -0.751301 10.927089 0.851521 31 6 0 -0.895477 10.448482 2.144773 32 1 0 4.023666 11.731587 5.978956 33 1 0 0.798785 12.498472 3.461001 34 1 0 0.851649 7.943417 5.351499 35 1 0 -2.242824 8.955952 4.124741 36 1 0 -2.739603 7.103849 8.978917 37 1 0 -0.985799 6.852567 10.484245 38 1 0 0.697603 5.833772 11.965110 39 1 0 3.164693 4.936701 8.549752 40 1 0 1.455266 5.938374 7.061684 41 1 0 1.971913 8.707462 2.479577 42 1 0 0.541085 10.957471 -0.885622 43 1 0 -1.532123 11.548542 0.425908 44 1 0 -0.974356 11.057418 4.872951 45 1 0 -0.277744 10.078349 6.176999 46 1 0 -0.497676 6.482888 3.650284 47 1 0 -2.273083 6.493715 3.600656 48 1 0 -1.346267 7.412252 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892342 0.000000 3 F 8.733677 5.428523 0.000000 4 O 4.622500 4.241476 4.795728 0.000000 5 N 5.413721 3.860099 5.492019 2.826803 0.000000 6 N 5.915551 5.161157 6.049152 3.047875 1.349132 7 N 7.603658 5.272552 5.338457 4.413809 2.190396 8 N 2.553814 5.229122 7.395235 2.727857 4.349737 9 N 9.344982 12.619597 13.025943 8.920143 10.071269 10 C 7.196431 5.803365 5.916723 3.989202 2.080706 11 C 6.559609 3.969762 5.035149 3.750526 1.344824 12 C 4.052625 3.006066 5.794106 2.422945 1.442306 13 C 4.016753 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985709 5.900279 2.441551 3.831518 15 C 3.744737 3.803341 5.649017 2.946300 5.024929 16 C 1.735412 4.199874 7.172928 2.922787 4.249575 17 C 1.715008 6.301596 9.520811 4.941146 5.873336 18 C 2.541795 6.309952 8.755333 4.027017 5.291358 19 C 8.184294 11.505241 12.136653 7.887249 9.074459 20 C 3.980050 7.583433 9.425497 4.684664 5.985486 21 C 4.700577 8.667203 10.764131 5.997316 6.957317 22 C 6.075184 9.887786 11.541249 6.875772 7.859545 23 C 6.759743 10.151652 11.114075 6.677721 7.912885 24 C 6.290351 9.249811 9.823159 5.530460 7.073613 25 C 4.973049 7.935984 8.908629 4.401222 6.062571 26 C 5.254622 2.376096 3.627787 2.357451 2.959189 27 C 6.423533 3.626557 2.351141 2.646960 3.573204 28 C 7.602385 4.082314 1.346221 4.033412 4.572803 29 C 7.848041 3.620392 2.355802 4.946215 5.047410 30 C 6.926012 2.346963 3.614025 4.796701 4.630445 31 C 5.593403 1.355755 4.073021 3.684327 3.624072 32 H 7.990439 6.877597 6.529605 4.707144 3.122692 33 H 6.731221 3.350275 4.847946 4.242452 2.133606 34 H 4.078725 4.769512 5.746848 0.978721 3.233337 35 H 2.858691 2.264890 6.244094 3.361105 4.106098 36 H 2.451174 7.213680 10.600531 6.002530 6.791762 37 H 4.426987 8.676886 11.295951 6.500967 7.200604 38 H 6.776863 10.749110 12.581789 7.894619 8.699216 39 H 7.115729 9.692972 9.660282 5.725931 7.413768 40 H 4.911156 7.321450 7.916508 3.567948 5.589963 41 H 6.561846 4.514926 2.593094 2.248155 3.693876 42 H 8.886861 4.508634 2.599507 5.991044 6.010131 43 H 7.367736 2.559751 4.514045 5.766747 5.367458 44 H 4.110096 2.312886 6.126613 3.364782 2.072523 45 H 3.472018 3.844033 6.735884 2.718546 2.046182 46 H 4.221922 4.646855 5.538505 2.603282 5.143156 47 H 3.518560 4.379713 6.626963 3.932861 5.938333 48 H 4.645929 3.475781 4.927469 3.337083 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425365 6.386688 0.000000 9 N 9.077142 11.152911 7.617036 0.000000 10 C 1.321581 1.358163 5.705324 9.840540 0.000000 11 C 2.203459 1.321926 5.619690 11.234674 2.086501 12 C 2.430143 3.594925 3.343249 9.958539 3.466440 13 C 3.268898 4.341824 2.936433 9.933076 4.233642 14 C 4.598706 5.838927 2.467104 10.019529 5.690470 15 C 5.704057 6.832738 3.156645 10.327859 6.706622 16 C 4.708186 6.396347 1.304223 8.880048 5.965762 17 C 5.992439 7.999198 2.304994 7.760226 7.312920 18 C 5.202774 7.317330 1.376160 6.856218 6.506600 19 C 8.147453 10.283066 6.471359 1.163318 8.997917 20 C 5.569539 7.799450 2.454856 5.389543 6.791087 21 C 6.456268 8.713648 3.724397 4.831520 7.641289 22 C 7.169005 9.423199 4.867729 3.508991 8.243069 23 C 7.100830 9.303288 5.075133 2.592300 8.073214 24 C 6.302518 8.450092 4.238818 3.509436 7.269125 25 C 5.486476 7.659408 2.858235 4.832346 6.587802 26 C 3.959623 4.231510 4.394710 11.254137 4.543521 27 C 4.289040 4.257687 5.157693 11.404001 4.594875 28 C 5.353857 4.782526 6.512633 12.713150 5.406152 29 C 6.054559 5.257285 7.186386 13.811068 6.099030 30 C 5.826259 5.231701 6.663280 13.696181 6.059642 31 C 4.848687 4.738745 5.331458 12.483467 5.332408 32 H 2.100572 2.150610 6.330392 9.538911 1.081648 33 H 3.230984 2.150299 6.102713 12.178276 3.146632 34 H 3.239359 4.986400 1.873634 8.084749 4.352698 35 H 5.084336 6.086395 3.317776 10.925054 6.119331 36 H 6.856164 8.890913 3.348954 7.721971 8.166003 37 H 6.818431 9.037491 4.065945 5.637457 8.033602 38 H 7.989332 10.229635 5.828169 3.489828 9.034578 39 H 6.575398 8.599290 4.881093 3.491046 7.413882 40 H 5.105322 7.156158 2.511317 5.648467 6.174052 41 H 4.074583 4.326776 4.903107 10.588663 4.388508 42 H 6.991912 5.963138 8.262730 14.809052 6.906848 43 H 6.631302 5.922536 7.425801 14.614669 6.844058 44 H 3.262280 3.968158 4.053132 10.891613 4.125010 45 H 2.526138 4.200785 2.744770 9.134467 3.761670 46 H 5.590172 6.851035 2.959534 9.580972 6.574125 47 H 6.616997 7.836555 3.473138 10.541928 7.684212 48 H 6.029483 6.810231 4.157810 11.271604 6.880566 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323881 1.554238 0.000000 14 C 4.741921 2.545061 1.562885 0.000000 15 C 5.810781 3.913815 2.553485 1.532995 0.000000 16 C 5.413360 2.953082 2.505770 1.501871 2.481056 17 C 7.162058 4.732510 4.781471 3.914705 4.691978 18 C 6.617667 4.331331 4.226765 3.662041 4.345549 19 C 10.276569 8.882831 8.851084 8.889264 9.228549 20 C 7.318153 5.298786 5.225767 4.916221 5.464050 21 C 8.292598 6.322801 6.462326 6.129748 6.764066 22 C 9.163275 7.398773 7.523047 7.323998 7.872314 23 C 9.165349 7.597202 7.555395 7.514813 7.903346 24 C 8.293556 6.771873 6.533116 6.569728 6.831556 25 C 7.327758 5.581737 5.284427 5.209910 5.523932 26 C 3.187206 2.502792 1.520213 2.534747 3.001527 27 C 3.555850 3.558567 2.529320 3.631780 3.688245 28 C 4.184575 4.691413 3.804238 4.784251 4.697956 29 C 4.495115 5.048625 4.346950 5.135720 5.138527 30 C 4.203077 4.366669 3.844396 4.425732 4.666687 31 C 3.554317 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453657 5.157682 6.595072 7.551897 33 H 1.080665 2.847931 3.525230 4.801863 5.820930 34 H 4.360266 2.662462 1.921359 2.473356 3.050394 35 H 4.864632 2.745434 2.170177 1.093068 2.158276 36 H 8.080598 5.685872 5.840310 4.953289 5.697770 37 H 8.532684 6.468064 6.753807 6.299242 7.052735 38 H 9.994903 8.253519 8.483012 8.258009 8.858137 39 H 8.549733 7.241459 6.880619 7.045290 7.165106 40 H 6.793932 5.116278 4.578742 4.582248 4.736433 41 H 3.860263 3.802173 2.722792 3.875180 3.838261 42 H 5.319202 6.093756 5.431267 6.189508 6.109920 43 H 4.867439 5.049420 4.694513 5.099547 5.380121 44 H 2.728892 1.090528 2.193459 2.812006 4.226499 45 H 3.310098 1.091126 2.181744 2.752677 4.187708 46 H 5.986649 4.210570 2.772100 2.166400 1.092386 47 H 6.772988 4.711738 3.507612 2.172392 1.092959 48 H 5.769027 4.233669 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716955 3.032216 2.500760 3.716842 1.403169 22 C 5.971915 4.410206 3.771789 2.451260 2.424102 23 C 6.314545 5.205713 4.263932 1.428982 2.797243 24 C 5.532130 4.942850 3.760014 2.451290 2.424686 25 C 4.148505 3.760417 2.481901 3.717278 1.402952 26 C 3.850549 6.217458 5.715874 10.202887 6.705508 27 C 4.868908 7.214645 6.516519 10.420478 7.309296 28 C 6.129234 8.515844 7.875813 11.752682 8.693910 29 C 6.577102 8.976995 8.524248 12.810471 9.495460 30 C 5.864677 8.201590 7.933837 12.642360 9.045036 31 C 4.513858 6.829845 6.574513 11.406907 7.713148 32 H 6.755927 7.922123 7.025831 8.792057 7.098694 33 H 5.677230 7.564814 7.155650 11.189724 8.006911 34 H 2.414119 4.133194 3.109913 7.021434 3.707584 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611605 2.942188 37 H 4.824492 2.746918 2.727942 4.584453 2.163160 38 H 6.862471 5.077763 4.648322 2.672957 3.409026 39 H 6.175168 5.882380 4.631259 2.673436 3.409732 40 H 3.766757 4.026801 2.681295 4.593473 2.152925 41 H 4.889412 7.110837 6.237091 9.648545 6.840815 42 H 7.644917 10.048519 9.604235 13.825682 10.568112 43 H 6.509880 8.765173 8.638860 13.542564 9.826036 44 H 3.360272 5.081046 4.953765 9.799815 6.063671 45 H 2.558334 3.871807 3.485471 8.044567 4.414995 46 H 2.756293 4.798086 4.169255 8.518667 5.050783 47 H 2.703063 4.532831 4.421247 9.433389 5.597161 48 H 3.435157 5.726932 5.397137 10.189874 6.503154 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968322 9.000102 8.949856 7.850085 6.650115 27 C 8.627758 9.521527 9.269804 8.058633 6.990204 28 C 10.014057 10.905870 10.628788 9.396872 8.355497 29 C 10.780576 11.773518 11.623185 10.445098 9.320351 30 C 10.267472 11.363732 11.377372 10.291971 9.074162 31 C 8.911814 10.034688 10.111074 9.076989 7.824277 32 H 7.857767 8.289006 8.012304 7.262497 6.775586 33 H 9.011325 9.968478 10.027290 9.136139 8.088001 34 H 5.030857 5.921359 5.768619 4.661690 3.471559 35 H 6.797870 8.064045 8.383722 7.524545 6.151344 36 H 2.940017 4.261490 5.278812 5.290278 4.290416 37 H 1.085446 2.135551 3.391005 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175358 8.952808 8.569355 7.307105 6.342384 42 H 11.859167 12.839662 12.659856 11.461974 10.360763 43 H 11.003051 12.152186 12.248667 11.208358 9.956993 44 H 7.009283 8.164475 8.485026 7.726624 6.497977 45 H 5.333824 6.431478 6.739751 6.042053 4.861260 46 H 6.415249 7.394216 7.256331 6.089877 4.862529 47 H 6.811406 7.960727 8.092716 7.110439 5.798622 48 H 7.818391 8.910811 8.889420 7.764970 6.488759 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510039 5.415703 6.192610 6.978577 7.052526 33 H 3.027594 3.504084 3.871749 3.856785 3.417805 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761653 4.047869 5.008918 5.062018 4.101706 36 H 7.271861 8.290302 9.587221 10.018907 9.199188 37 H 8.272513 9.073966 10.447302 11.099704 10.461648 38 H 9.975719 10.540562 11.925875 12.764776 12.310689 39 H 8.076071 8.098254 9.380635 10.521382 10.511067 40 H 5.840827 6.068423 7.411606 8.423072 8.265733 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976416 4.906603 4.958910 4.029719 45 H 3.453155 4.465323 5.684107 6.108458 5.413440 46 H 3.330102 3.685627 4.786426 5.491662 5.258167 47 H 4.009353 4.749056 5.679857 6.002815 5.434001 48 H 2.665141 3.207537 3.967087 4.283918 3.886528 31 32 33 34 35 31 C 0.000000 32 H 6.367518 0.000000 33 H 2.967396 4.162700 0.000000 34 H 4.428419 4.980526 4.932069 0.000000 35 H 2.821926 7.100082 4.716077 3.479357 0.000000 36 H 7.828978 8.726828 8.489378 5.173018 5.219205 37 H 9.082156 8.318486 9.186236 5.559788 6.815249 38 H 10.966881 9.037752 10.805014 6.943643 8.936750 39 H 9.374885 7.315552 9.416649 4.961787 8.060791 40 H 7.074114 6.428865 7.512042 2.703569 5.604221 41 H 3.371227 5.059711 4.087931 3.175955 4.531261 42 H 3.392060 7.736282 4.618899 6.934166 6.071241 43 H 2.137743 7.857267 3.943005 6.552919 4.572525 44 H 2.796423 5.163136 2.685938 3.641470 2.566123 45 H 4.096028 4.612434 3.793752 2.552433 3.055009 46 H 4.260369 7.308495 6.156613 2.616860 3.063773 47 H 4.433686 8.528814 6.746331 3.864070 2.517577 48 H 3.080085 7.765534 5.621131 3.718300 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324861 0.000000 38 H 4.727031 2.462671 0.000000 39 H 6.304079 4.963808 4.307660 0.000000 40 H 4.757209 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732891 9.992862 7.244886 5.378706 42 H 11.087039 12.184231 13.835393 11.496055 9.443873 43 H 9.714282 11.113990 13.068414 11.479258 9.188689 44 H 5.967056 7.011955 8.965525 8.253106 6.074391 45 H 4.770654 5.427649 7.243615 6.626980 4.574427 46 H 5.814306 6.861337 8.425342 6.309392 3.968392 47 H 5.432825 7.012109 8.900820 7.515800 5.117393 48 H 6.732150 8.111851 9.907825 8.018700 5.635111 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464419 5.955478 4.508714 0.000000 45 H 4.539958 7.164074 6.067123 1.773242 0.000000 46 H 3.523940 6.455646 6.093236 4.759041 4.400000 47 H 4.917061 6.926135 6.014925 4.912516 4.844432 48 H 3.562901 5.188872 4.586885 4.420661 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969282185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425247933 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000016 -0.000008 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 1633. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2650 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3111 1498. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000172 -0.000003071 -0.000001879 2 9 -0.000000415 -0.000001588 -0.000000957 3 9 0.000002230 0.000002690 0.000001241 4 8 0.000000638 0.000000801 0.000000132 5 7 -0.000002174 0.000000847 0.000000738 6 7 -0.000002025 0.000001405 0.000001324 7 7 -0.000002809 0.000002154 0.000001930 8 7 0.000000292 -0.000000891 -0.000000672 9 7 -0.000000005 0.000001940 0.000001088 10 6 -0.000002697 0.000002244 0.000002095 11 6 -0.000002430 0.000001122 0.000001341 12 6 -0.000001485 -0.000000579 -0.000000033 13 6 0.000000274 -0.000000002 -0.000000179 14 6 0.000000744 -0.000001369 -0.000000898 15 6 0.000002340 -0.000000977 -0.000001033 16 6 0.000000374 -0.000001686 -0.000001167 17 6 -0.000000479 -0.000002497 -0.000001655 18 6 0.000000076 -0.000001460 -0.000000854 19 6 0.000000373 0.000001160 0.000001079 20 6 0.000000033 -0.000000731 -0.000000346 21 6 -0.000000767 -0.000001057 -0.000000757 22 6 -0.000000615 -0.000000479 -0.000000187 23 6 -0.000000139 0.000000717 0.000000415 24 6 0.000000748 0.000001061 0.000000387 25 6 0.000000722 0.000000364 0.000000088 26 6 0.000000469 0.000000231 0.000000108 27 6 0.000001308 0.000001299 0.000000525 28 6 0.000001285 0.000001643 0.000000981 29 6 0.000001200 0.000000953 0.000000291 30 6 0.000000560 -0.000000183 -0.000000232 31 6 0.000000003 -0.000000459 -0.000000229 32 1 -0.000002992 0.000003070 0.000002510 33 1 -0.000002295 0.000000741 0.000000910 34 1 0.000000581 0.000000327 0.000000374 35 1 0.000000323 -0.000001938 -0.000001347 36 1 -0.000000639 -0.000003200 -0.000001883 37 1 -0.000001308 -0.000001928 -0.000000993 38 1 -0.000001246 -0.000000760 -0.000000220 39 1 0.000001371 0.000001856 0.000000958 40 1 0.000001303 0.000000683 0.000000166 41 1 0.000001451 0.000001886 0.000000919 42 1 0.000001369 0.000001225 0.000000541 43 1 0.000000153 -0.000000750 -0.000000516 44 1 -0.000001841 -0.000000973 -0.000000396 45 1 -0.000001708 -0.000000560 -0.000000013 46 1 0.000002703 -0.000000410 -0.000000801 47 1 0.000002709 -0.000001949 -0.000001774 48 1 0.000002608 -0.000000922 -0.000001118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003200 RMS 0.000001354 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 0.000000053 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 17 83 DE= -3.64D-12 DEPred=-1.24D-11 R= 2.93D-01 Trust test= 2.93D-01 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00249 0.00295 0.00346 0.00472 0.00686 Eigenvalues --- 0.00876 0.00963 0.01504 0.01599 0.01655 Eigenvalues --- 0.01813 0.01899 0.02044 0.02065 0.02124 Eigenvalues --- 0.02137 0.02155 0.02170 0.02179 0.02193 Eigenvalues --- 0.02198 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02285 0.02292 0.02443 Eigenvalues --- 0.02492 0.02571 0.03203 0.03579 0.04700 Eigenvalues --- 0.04817 0.04898 0.05227 0.05530 0.05558 Eigenvalues --- 0.05638 0.06051 0.06457 0.06706 0.07238 Eigenvalues --- 0.07349 0.08449 0.08492 0.09380 0.12654 Eigenvalues --- 0.15072 0.15678 0.15775 0.15897 0.15988 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16016 Eigenvalues --- 0.16034 0.16098 0.16146 0.16996 0.18416 Eigenvalues --- 0.19329 0.20604 0.21172 0.22011 0.22118 Eigenvalues --- 0.22649 0.22966 0.23429 0.23692 0.23955 Eigenvalues --- 0.24384 0.24747 0.24921 0.24971 0.25062 Eigenvalues --- 0.25226 0.25597 0.25792 0.25973 0.27444 Eigenvalues --- 0.27967 0.29494 0.29749 0.30231 0.30555 Eigenvalues --- 0.31873 0.33538 0.34399 0.34469 0.34573 Eigenvalues --- 0.34618 0.34758 0.34906 0.34976 0.35303 Eigenvalues --- 0.35363 0.35388 0.35410 0.35431 0.35451 Eigenvalues --- 0.35679 0.35925 0.35997 0.36576 0.37078 Eigenvalues --- 0.41052 0.41460 0.42157 0.42220 0.42321 Eigenvalues --- 0.42877 0.43697 0.45379 0.46306 0.46538 Eigenvalues --- 0.46856 0.46948 0.47148 0.47288 0.47762 Eigenvalues --- 0.48053 0.48303 0.49611 0.50304 0.52266 Eigenvalues --- 0.52914 0.54166 0.54768 0.56070 0.59440 Eigenvalues --- 0.63929 0.67603 1.25928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-4.47263075D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49384264D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 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0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 -0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89788 A21 1.91685 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0.00000 3.14020 D85 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00686 D86 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D87 -3.11517 0.00000 0.00000 0.00000 0.00000 -3.11517 D88 0.01639 0.00000 0.00000 0.00000 0.00000 0.01639 D89 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D90 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D91 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D94 0.00359 0.00000 0.00000 0.00000 0.00000 0.00359 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13286 0.00000 0.00000 -0.00000 -0.00000 -3.13286 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.10344 0.00000 0.00000 0.00000 0.00000 -3.10343 D102 0.03222 0.00000 0.00000 0.00000 0.00000 0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 -0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.550403D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983395 6.705350 2 9 0 -2.015821 10.796385 2.824370 3 9 0 2.461920 9.478502 0.052748 4 8 0 1.049064 8.394233 4.505522 5 7 0 1.083580 11.158342 5.096598 6 7 0 2.107074 10.873412 5.928122 7 7 0 2.704420 12.485608 4.457003 8 7 0 -0.529293 7.361545 6.476196 9 7 0 3.815242 4.266422 11.913515 10 6 0 3.051364 11.696198 5.506322 11 6 0 1.457778 12.111897 4.225242 12 6 0 -0.144642 10.403713 5.144056 13 6 0 -0.084434 9.167516 4.203925 14 6 0 -1.387740 8.321465 4.371862 15 6 0 -1.376293 7.099203 3.446651 16 6 0 -1.519537 7.873710 5.799364 17 6 0 -2.201483 7.296357 8.061292 18 6 0 -0.888085 7.035865 7.764224 19 6 0 3.016498 4.738411 11.211701 20 6 0 0.111993 6.451374 8.664038 21 6 0 -0.089767 6.418191 10.052229 22 6 0 0.857435 5.854177 10.892029 23 6 0 2.034938 5.317649 10.349717 24 6 0 2.252403 5.352660 8.964996 25 6 0 1.295647 5.915971 8.134336 26 6 0 0.061840 9.644872 2.768034 27 6 0 1.202558 9.324517 2.032183 28 6 0 1.349018 9.801980 0.737674 29 6 0 0.392154 10.601097 0.127936 30 6 0 -0.751293 10.927086 0.851523 31 6 0 -0.895473 10.448475 2.144773 32 1 0 4.023664 11.731612 5.978912 33 1 0 0.798732 12.498503 3.461023 34 1 0 0.851651 7.943409 5.351502 35 1 0 -2.242822 8.955942 4.124737 36 1 0 -2.739594 7.103872 8.978926 37 1 0 -0.985766 6.852629 10.484251 38 1 0 0.697632 5.833824 11.965116 39 1 0 3.164654 4.936623 8.549743 40 1 0 1.455231 5.938307 7.061677 41 1 0 1.971927 8.707473 2.479589 42 1 0 0.541102 10.957480 -0.885613 43 1 0 -1.532116 11.548534 0.425907 44 1 0 -0.974365 11.057406 4.872952 45 1 0 -0.277742 10.078345 6.177002 46 1 0 -0.497666 6.482881 3.650289 47 1 0 -2.273073 6.493705 3.600653 48 1 0 -1.346253 7.412242 2.399758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892333 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622497 4.241476 4.795727 0.000000 5 N 5.413707 3.860093 5.492003 2.826811 0.000000 6 N 5.915551 5.161150 6.049108 3.047869 1.349132 7 N 7.603644 5.272536 5.338441 4.413831 2.190396 8 N 2.553814 5.229122 7.395238 2.727858 4.349749 9 N 9.344982 12.619599 13.025938 8.920142 10.071291 10 C 7.196427 5.803352 5.916679 3.989208 2.080706 11 C 6.559588 3.969749 5.035153 3.750550 1.344824 12 C 4.052609 3.006068 5.794100 2.422946 1.442306 13 C 4.016747 2.878652 4.879846 1.404900 2.474774 14 C 2.853897 2.985707 5.900285 2.441551 3.831519 15 C 3.744746 3.803338 5.649028 2.946297 5.024929 16 C 1.735412 4.199870 7.172932 2.922787 4.249577 17 C 1.715008 6.301589 9.520812 4.941142 5.873328 18 C 2.541795 6.309949 8.755333 4.027015 5.291362 19 C 8.184293 11.505242 12.136649 7.887248 9.074480 20 C 3.980050 7.583432 9.425496 4.684662 5.985496 21 C 4.700578 8.667191 10.764118 5.997303 6.957302 22 C 6.075184 9.887777 11.541236 6.875760 7.859538 23 C 6.759742 10.151652 11.114072 6.677720 7.912904 24 C 6.290349 9.249820 9.823168 5.530470 7.073655 25 C 4.973047 7.935993 8.908641 4.401236 6.062613 26 C 5.254618 2.376096 3.627787 2.357450 2.959181 27 C 6.423533 3.626557 2.351142 2.646959 3.573193 28 C 7.602386 4.082313 1.346221 4.033411 4.572788 29 C 7.848040 3.620392 2.355802 4.946215 5.047395 30 C 6.926009 2.346963 3.614024 4.796700 4.630431 31 C 5.593397 1.355755 4.073021 3.684327 3.624063 32 H 7.990441 6.877584 6.529546 4.707146 3.122693 33 H 6.731192 3.350260 4.847982 4.242484 2.133606 34 H 4.078723 4.769513 5.746848 0.978721 3.233351 35 H 2.858691 2.264887 6.244098 3.361105 4.106097 36 H 2.451175 7.213672 10.600532 6.002525 6.791750 37 H 4.426989 8.676866 11.295929 6.500944 7.200567 38 H 6.776864 10.749096 12.581768 7.894602 8.699195 39 H 7.115726 9.692989 9.660302 5.725951 7.413830 40 H 4.911151 7.321468 7.916533 3.567979 5.590029 41 H 6.561847 4.514926 2.593094 2.248154 3.693867 42 H 8.886860 4.508634 2.599507 5.991043 6.010114 43 H 7.367731 2.559751 4.514045 5.766746 5.367445 44 H 4.110071 2.312888 6.126611 3.364782 2.072521 45 H 3.472004 3.844039 6.735877 2.718546 2.046183 46 H 4.221931 4.646854 5.538520 2.603279 5.143159 47 H 3.518578 4.379709 6.626976 3.932860 5.938334 48 H 4.645938 3.475778 4.927481 3.337078 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425384 6.386709 0.000000 9 N 9.077174 11.152960 7.617035 0.000000 10 C 1.321581 1.358163 5.705346 9.840590 0.000000 11 C 2.203459 1.321926 5.619705 11.234708 2.086501 12 C 2.430144 3.594924 3.343252 9.958544 3.466441 13 C 3.268890 4.341830 2.936434 9.933075 4.233639 14 C 4.598706 5.838930 2.467103 10.019527 5.690471 15 C 5.704051 6.832744 3.156640 10.327849 6.706620 16 C 4.708194 6.396354 1.304223 8.880048 5.965771 17 C 5.992445 7.999193 2.304994 7.760226 7.312925 18 C 5.202789 7.317342 1.376159 6.856218 6.506618 19 C 8.147484 10.283112 6.471358 1.163318 8.997965 20 C 5.569561 7.799474 2.454855 5.389542 6.791116 21 C 6.456265 8.713643 3.724394 4.831521 7.641291 22 C 7.169009 9.423204 4.867726 3.508992 8.243080 23 C 7.100860 9.303328 5.075132 2.592301 8.073258 24 C 6.302573 8.450163 4.238819 3.509436 7.269198 25 C 5.486530 7.659474 2.858237 4.832346 6.587869 26 C 3.959602 4.231504 4.394711 11.254136 4.543502 27 C 4.289005 4.257680 5.157695 11.403998 4.594845 28 C 5.353818 4.782508 6.512635 12.713146 5.406112 29 C 6.054524 5.257260 7.186388 13.811065 6.098990 30 C 5.826233 5.231675 6.663280 13.696180 6.059611 31 C 4.848668 4.738728 5.331458 12.483466 5.332386 32 H 2.100572 2.150610 6.330418 9.538973 1.081648 33 H 3.230984 2.150299 6.102725 12.178305 3.146632 34 H 3.239366 4.986426 1.873635 8.084747 4.352715 35 H 5.084337 6.086390 3.317777 10.925054 6.119329 36 H 6.856168 8.890903 3.348953 7.721970 8.166005 37 H 6.818406 9.037457 4.065940 5.637459 8.033577 38 H 7.989322 10.229623 5.828166 3.489829 9.034573 39 H 6.575473 8.599390 4.881096 3.491045 7.413980 40 H 5.105400 7.156252 2.511321 5.648467 6.174146 41 H 4.074547 4.326779 4.903110 10.588659 4.388482 42 H 6.991875 5.963109 8.262731 14.809049 6.906805 43 H 6.631279 5.922506 7.425801 14.614669 6.844027 44 H 3.262285 3.968152 4.053130 10.891617 4.125010 45 H 2.526147 4.200785 2.744776 9.134471 3.761676 46 H 5.590166 6.851049 2.959527 9.580959 6.574127 47 H 6.616996 7.836560 3.473134 10.541918 7.684214 48 H 6.029471 6.810231 4.157805 11.271593 6.880556 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810789 3.913813 2.553485 1.532995 0.000000 16 C 5.413362 2.953079 2.505769 1.501871 2.481056 17 C 7.162045 4.732496 4.781466 3.914705 4.691985 18 C 6.617671 4.331326 4.226762 3.662040 4.345549 19 C 10.276601 8.882836 8.851084 8.889262 9.228540 20 C 7.318167 5.298785 5.225765 4.916219 5.464047 21 C 8.292585 6.322781 6.462312 6.129743 6.764066 22 C 9.163270 7.398758 7.523036 7.323994 7.872311 23 C 9.165376 7.597205 7.555394 7.514811 7.903338 24 C 8.293611 6.771894 6.533126 6.569728 6.831543 25 C 7.327810 5.581759 5.284439 5.209911 5.523920 26 C 3.187210 2.502790 1.520213 2.534749 3.001529 27 C 3.555859 3.558563 2.529320 3.631784 3.688253 28 C 4.184576 4.691408 3.804238 4.784255 4.697966 29 C 4.495107 5.048621 4.346950 5.135724 5.138535 30 C 4.203064 4.366667 3.844396 4.425733 4.666691 31 C 3.554309 3.092159 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157677 6.595074 7.551893 33 H 1.080665 2.847929 3.525246 4.801868 5.820943 34 H 4.360291 2.662466 1.921360 2.473355 3.050389 35 H 4.864627 2.745434 2.170178 1.093068 2.158276 36 H 8.080580 5.685856 5.840303 4.953290 5.697779 37 H 8.532643 6.468026 6.753784 6.299235 7.052739 38 H 9.994882 8.253494 8.482996 8.258004 8.858137 39 H 8.549813 7.241493 6.880637 7.045292 7.165089 40 H 6.794011 5.116318 4.578767 4.582251 4.736414 41 H 3.860279 3.802168 2.722792 3.875185 3.838270 42 H 5.319192 6.093752 5.431267 6.189512 6.109928 43 H 4.867421 5.049419 4.694513 5.099548 5.380123 44 H 2.728883 1.090528 2.193458 2.812000 4.226494 45 H 3.310095 1.091126 2.181745 2.752681 4.187711 46 H 5.986665 4.210569 2.772101 2.166400 1.092386 47 H 6.772994 4.711738 3.507613 2.172392 1.092959 48 H 5.769033 4.233667 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032218 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217454 5.715871 10.202886 6.705506 27 C 4.868911 7.214643 6.516518 10.420475 7.309294 28 C 6.129236 8.515843 7.875813 11.752679 8.693908 29 C 6.577104 8.976993 8.524247 12.810469 9.495459 30 C 5.864676 8.201586 7.933835 12.642359 9.045035 31 C 4.513857 6.829839 6.574510 11.406907 7.713146 32 H 6.755939 7.922136 7.025856 8.792117 7.098731 33 H 5.677228 7.564793 7.155648 11.189751 8.006919 34 H 2.414119 4.133191 3.109911 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824488 2.746924 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766758 4.026796 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648542 6.840814 42 H 7.644919 10.048518 9.604234 13.825680 10.568111 43 H 6.509879 8.765168 8.638857 13.542564 9.826034 44 H 3.360263 5.081025 4.953755 9.799817 6.063665 45 H 2.558336 3.871794 3.485467 8.044571 4.414993 46 H 2.756293 4.798091 4.169253 8.518654 5.050778 47 H 2.703065 4.532844 4.421250 9.433380 5.597160 48 H 3.435157 5.726938 5.397136 10.189863 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968309 9.000091 8.949854 7.850095 6.650126 27 C 8.627744 9.521515 9.269802 8.058643 6.990216 28 C 10.014044 10.905858 10.628786 9.396882 8.355508 29 C 10.780563 11.773506 11.623183 10.445107 9.320362 30 C 10.267460 11.363722 11.377371 10.291980 9.074172 31 C 8.911802 10.034677 10.111073 9.076998 7.824286 32 H 7.857777 8.289026 8.012358 7.262581 6.775662 33 H 9.011305 9.968468 10.027312 9.136189 8.088047 34 H 5.030845 5.921349 5.768618 4.661699 3.471571 35 H 6.797866 8.064043 8.383722 7.524547 6.151347 36 H 2.940021 4.261493 5.278809 5.290272 4.290409 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175345 8.952795 8.569352 7.307115 6.342396 42 H 11.859154 12.839651 12.659854 11.461983 10.360774 43 H 11.003039 12.152176 12.248666 11.208367 9.957002 44 H 7.009260 8.164457 8.485026 7.726641 6.497994 45 H 5.333802 6.431462 6.739754 6.042073 4.861282 46 H 6.415247 7.394211 7.256320 6.089860 4.862513 47 H 6.811414 7.960731 8.092709 7.110422 5.798605 48 H 7.818389 8.910807 8.889411 7.764957 6.488748 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510015 5.415664 6.192559 6.978528 7.052488 33 H 3.027615 3.504119 3.871780 3.856802 3.417809 34 H 3.192660 3.612266 4.998906 5.878782 5.632190 35 H 2.761654 4.047872 5.008921 5.062020 4.101706 36 H 7.271857 8.290300 9.587220 10.018905 9.199184 37 H 8.272491 9.073943 10.447280 11.099682 10.461626 38 H 9.975702 10.540543 11.925855 12.764758 12.310672 39 H 8.076090 8.098273 9.380654 10.521400 10.511084 40 H 5.840850 6.068449 7.411630 8.423094 8.265753 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976414 4.906601 4.958908 4.029719 45 H 3.453155 4.465319 5.684102 6.108456 5.413440 46 H 3.330106 3.685638 4.786438 5.491672 5.258173 47 H 4.009355 4.749063 5.679866 6.002822 5.434004 48 H 2.665143 3.207544 3.967096 4.283927 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367493 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428420 4.980541 4.932097 0.000000 35 H 2.821925 7.100081 4.716069 3.479358 0.000000 36 H 7.828972 8.726839 8.489350 5.173014 5.219205 37 H 9.082134 8.318469 9.186188 5.559768 6.815243 38 H 10.966865 9.037755 10.804988 6.943628 8.936746 39 H 9.374902 7.315664 9.416724 4.961804 8.060794 40 H 7.074134 6.428966 7.512115 2.703598 5.604225 41 H 3.371227 5.059674 4.087971 3.175955 4.531264 42 H 3.392061 7.736228 4.618914 6.934166 6.071243 43 H 2.137743 7.857231 3.942997 6.552919 4.572525 44 H 2.796423 5.163138 2.685922 3.641472 2.566118 45 H 4.096029 4.612442 3.793745 2.552436 3.055015 46 H 4.260372 7.308494 6.156637 2.616854 3.063773 47 H 4.433687 8.528815 6.746339 3.864067 2.517576 48 H 3.080086 7.765520 5.621147 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757199 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732869 9.992842 7.244907 5.378734 42 H 11.087038 12.184209 13.835375 11.496073 9.443895 43 H 9.714277 11.113969 13.068398 11.479274 9.188707 44 H 5.967033 7.011915 8.965498 8.253136 6.074424 45 H 4.770638 5.427609 7.243589 6.627013 4.574469 46 H 5.814314 6.861340 8.425340 6.309370 3.968367 47 H 5.432842 7.012126 8.900829 7.515775 5.117363 48 H 6.732158 8.111853 9.907823 8.018684 5.635095 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955477 4.508715 0.000000 45 H 4.539952 7.164071 6.067125 1.773242 0.000000 46 H 3.523952 6.455656 6.093240 4.759036 4.400001 47 H 4.917070 6.926143 6.014926 4.912510 4.844437 48 H 3.562908 5.188881 4.586888 4.420657 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970603914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426569384 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000017 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 3.00D-15 for 186. 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 3.00D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2392 71. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000340 -0.000002994 -0.000001900 2 9 -0.000000477 -0.000001548 -0.000000907 3 9 0.000002155 0.000002679 0.000001297 4 8 0.000000637 0.000000731 0.000000444 5 7 -0.000001881 0.000000611 0.000001039 6 7 -0.000002457 0.000001558 0.000001198 7 7 -0.000002612 0.000002319 0.000001894 8 7 0.000000345 -0.000000855 -0.000000641 9 7 0.000000079 0.000001891 0.000001173 10 6 -0.000002765 0.000002166 0.000002084 11 6 -0.000002580 0.000000957 0.000001198 12 6 -0.000001306 -0.000000199 0.000000072 13 6 0.000000026 -0.000000148 -0.000000134 14 6 0.000000792 -0.000001209 -0.000001021 15 6 0.000002268 -0.000001154 -0.000001205 16 6 0.000000556 -0.000001716 -0.000001014 17 6 -0.000000330 -0.000002620 -0.000001542 18 6 0.000000092 -0.000001399 -0.000001043 19 6 0.000000155 0.000001282 0.000000904 20 6 -0.000000007 -0.000000711 -0.000000529 21 6 -0.000000717 -0.000001143 -0.000000557 22 6 -0.000000800 -0.000000422 -0.000000123 23 6 0.000000094 0.000000621 0.000000333 24 6 0.000000783 0.000001070 0.000000474 25 6 0.000000736 0.000000409 0.000000090 26 6 0.000000525 0.000000197 -0.000000009 27 6 0.000001101 0.000001293 0.000000693 28 6 0.000001511 0.000001641 0.000000734 29 6 0.000001123 0.000000941 0.000000358 30 6 0.000000407 -0.000000153 -0.000000115 31 6 0.000000238 -0.000000525 -0.000000375 32 1 -0.000002969 0.000003056 0.000002545 33 1 -0.000002273 0.000000762 0.000000861 34 1 0.000000561 0.000000498 0.000000124 35 1 0.000000371 -0.000001968 -0.000001322 36 1 -0.000000759 -0.000003184 -0.000001900 37 1 -0.000001319 -0.000001983 -0.000000982 38 1 -0.000001264 -0.000000793 -0.000000231 39 1 0.000001382 0.000001905 0.000000947 40 1 0.000001341 0.000000692 0.000000214 41 1 0.000001470 0.000001880 0.000000912 42 1 0.000001395 0.000001226 0.000000496 43 1 0.000000181 -0.000000746 -0.000000517 44 1 -0.000001824 -0.000001036 -0.000000246 45 1 -0.000001703 -0.000000657 -0.000000142 46 1 0.000002718 -0.000000402 -0.000000785 47 1 0.000002738 -0.000001894 -0.000001749 48 1 0.000002604 -0.000000925 -0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003184 RMS 0.000001354 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 0.000000049 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 17 84 DE= -2.23D-11 DEPred=-1.55D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00215 0.00286 0.00340 0.00445 0.00783 Eigenvalues --- 0.00868 0.00960 0.01488 0.01603 0.01656 Eigenvalues --- 0.01813 0.01899 0.02045 0.02065 0.02125 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02236 0.02242 0.02289 0.02290 0.02447 Eigenvalues --- 0.02491 0.02552 0.03203 0.03579 0.04699 Eigenvalues --- 0.04810 0.04895 0.05230 0.05535 0.05568 Eigenvalues --- 0.05638 0.06059 0.06450 0.06733 0.07320 Eigenvalues --- 0.07397 0.08470 0.08491 0.09380 0.12692 Eigenvalues --- 0.15265 0.15704 0.15776 0.15903 0.15988 Eigenvalues --- 0.15998 0.16001 0.16003 0.16010 0.16017 Eigenvalues --- 0.16036 0.16093 0.16162 0.17088 0.18425 Eigenvalues --- 0.19376 0.20530 0.21227 0.22012 0.22070 Eigenvalues --- 0.22611 0.22964 0.23442 0.23695 0.23966 Eigenvalues --- 0.24379 0.24742 0.24920 0.24970 0.25061 Eigenvalues --- 0.25212 0.25594 0.25792 0.25980 0.27462 Eigenvalues --- 0.27994 0.29492 0.29753 0.30234 0.30571 Eigenvalues --- 0.31881 0.33535 0.34395 0.34468 0.34571 Eigenvalues --- 0.34616 0.34759 0.34913 0.34985 0.35303 Eigenvalues --- 0.35364 0.35387 0.35408 0.35429 0.35452 Eigenvalues --- 0.35679 0.35924 0.36001 0.36575 0.37094 Eigenvalues --- 0.41159 0.41465 0.42171 0.42261 0.42355 Eigenvalues --- 0.42870 0.43755 0.45381 0.46219 0.46550 Eigenvalues --- 0.46857 0.46962 0.47192 0.47330 0.47763 Eigenvalues --- 0.48051 0.48385 0.49602 0.50479 0.52219 Eigenvalues --- 0.52953 0.54140 0.54662 0.56067 0.59488 Eigenvalues --- 0.64111 0.67666 1.25972 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-4.95849477D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15055317D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 0.00000 0.00000 -0.00000 -0.00000 1.86611 A18 1.93464 0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89788 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90214 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 -0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 -0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 -0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A61 2.09289 -0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 -0.00000 -0.00000 2.04576 A69 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13563 A75 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 -0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 -0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00001 -0.00001 3.14068 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 -0.00000 0.00000 0.00000 0.00000 0.00856 D9 3.06121 -0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05365 0.00000 0.00000 -0.00000 -0.00000 -3.05365 D13 0.09598 0.00000 0.00000 -0.00000 -0.00000 0.09598 D14 -1.55612 -0.00000 0.00000 -0.00003 -0.00003 -1.55615 D15 2.58756 -0.00000 0.00000 -0.00004 -0.00004 2.58752 D16 0.53857 -0.00000 0.00000 -0.00004 -0.00004 0.53853 D17 1.47769 -0.00000 0.00000 -0.00003 -0.00003 1.47766 D18 -0.66181 -0.00000 0.00000 -0.00003 -0.00003 -0.66185 D19 -2.71080 -0.00000 0.00000 -0.00003 -0.00003 -2.71084 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D21 3.12922 -0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00877 D27 3.13441 0.00000 0.00000 0.00001 0.00001 3.13442 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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-0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.334308D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995626 7.983374 6.705341 2 9 0 -2.015820 10.796406 2.824377 3 9 0 2.461885 9.478474 0.052722 4 8 0 1.049059 8.394238 4.505515 5 7 0 1.083597 11.158329 5.096607 6 7 0 2.107064 10.873402 5.928164 7 7 0 2.704474 12.485555 4.457025 8 7 0 -0.529292 7.361560 6.476196 9 7 0 3.815255 4.266460 11.913523 10 6 0 3.051378 11.696164 5.506370 11 6 0 1.457833 12.111858 4.225238 12 6 0 -0.144638 10.403720 5.144054 13 6 0 -0.084438 9.167523 4.203921 14 6 0 -1.387744 8.321475 4.371862 15 6 0 -1.376307 7.099215 3.446647 16 6 0 -1.519539 7.873716 5.799363 17 6 0 -2.201489 7.296335 8.061282 18 6 0 -0.888086 7.035863 7.764219 19 6 0 3.016509 4.738442 11.211706 20 6 0 0.111995 6.451379 8.664036 21 6 0 -0.089789 6.418152 10.052223 22 6 0 0.857415 5.854146 10.892025 23 6 0 2.034947 5.317672 10.349720 24 6 0 2.252436 5.352728 8.965004 25 6 0 1.295676 5.916030 8.134341 26 6 0 0.061831 9.644876 2.768028 27 6 0 1.202539 9.324507 2.032168 28 6 0 1.348993 9.801964 0.737656 29 6 0 0.392131 10.601089 0.127924 30 6 0 -0.751307 10.927091 0.851520 31 6 0 -0.895480 10.448485 2.144772 32 1 0 4.023666 11.731572 5.978986 33 1 0 0.798813 12.498456 3.460993 34 1 0 0.851648 7.943419 5.351497 35 1 0 -2.242826 8.955956 4.124742 36 1 0 -2.739606 7.103837 8.978911 37 1 0 -0.985811 6.852547 10.484241 38 1 0 0.697593 5.833758 11.965108 39 1 0 3.164708 4.936733 8.549756 40 1 0 1.455280 5.938398 7.061686 41 1 0 1.971906 8.707457 2.479570 42 1 0 0.541074 10.957467 -0.885627 43 1 0 -1.532127 11.548545 0.425908 44 1 0 -0.974351 11.057424 4.872949 45 1 0 -0.277747 10.078350 6.176997 46 1 0 -0.497680 6.482890 3.650280 47 1 0 -2.273087 6.493719 3.600655 48 1 0 -1.346273 7.412256 2.399755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892346 0.000000 3 F 8.733676 5.428523 0.000000 4 O 4.622502 4.241476 4.795728 0.000000 5 N 5.413726 3.860103 5.492028 2.826797 0.000000 6 N 5.915548 5.161162 6.049177 3.047878 1.349131 7 N 7.603664 5.272564 5.338470 4.413799 2.190396 8 N 2.553814 5.229122 7.395234 2.727857 4.349728 9 N 9.344983 12.619595 13.025947 8.920144 10.071254 10 C 7.196430 5.803374 5.916750 3.989198 2.080706 11 C 6.559618 3.969772 5.035149 3.750513 1.344824 12 C 4.052632 3.006064 5.794109 2.422944 1.442306 13 C 4.016756 2.878651 4.879847 1.404901 2.474773 14 C 2.853896 2.985710 5.900277 2.441551 3.831517 15 C 3.744732 3.803343 5.649011 2.946301 5.024928 16 C 1.735412 4.199875 7.172926 2.922787 4.249572 17 C 1.715008 6.301598 9.520810 4.941148 5.873338 18 C 2.541795 6.309953 8.755332 4.027017 5.291353 19 C 8.184294 11.505240 12.136657 7.887249 9.074444 20 C 3.980050 7.583433 9.425497 4.684665 5.985477 21 C 4.700576 8.667205 10.764136 5.997321 6.957316 22 C 6.075183 9.887787 11.541254 6.875776 7.859541 23 C 6.759743 10.151651 11.114077 6.677722 7.912872 24 C 6.290352 9.249807 9.823157 5.530456 7.073591 25 C 4.973050 7.935980 8.908626 4.401218 6.062550 26 C 5.254624 2.376095 3.627787 2.357451 2.959193 27 C 6.423533 3.626557 2.351142 2.646961 3.573210 28 C 7.602385 4.082314 1.346220 4.033412 4.572812 29 C 7.848041 3.620392 2.355802 4.946215 5.047420 30 C 6.926014 2.346963 3.614025 4.796701 4.630454 31 C 5.593405 1.355756 4.073021 3.684327 3.624079 32 H 7.990434 6.877607 6.529641 4.707143 3.122692 33 H 6.731236 3.350286 4.847929 4.242435 2.133606 34 H 4.078726 4.769511 5.746849 0.978721 3.233329 35 H 2.858692 2.264892 6.244091 3.361104 4.106100 36 H 2.451173 7.213683 10.600531 6.002532 6.791765 37 H 4.426986 8.676891 11.295958 6.500974 7.200612 38 H 6.776862 10.749113 12.581797 7.894625 8.699216 39 H 7.115730 9.692966 9.660277 5.725924 7.413739 40 H 4.911157 7.321445 7.916500 3.567937 5.589934 41 H 6.561845 4.514926 2.593094 2.248156 3.693880 42 H 8.886860 4.508634 2.599507 5.991044 6.010142 43 H 7.367738 2.559751 4.514045 5.766747 5.367468 44 H 4.110110 2.312885 6.126613 3.364782 2.072523 45 H 3.472022 3.844029 6.735888 2.718547 2.046181 46 H 4.221917 4.646857 5.538499 2.603283 5.143154 47 H 3.518552 4.379715 6.626957 3.932862 5.938332 48 H 4.645925 3.475783 4.927462 3.337084 5.216353 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425353 6.386675 0.000000 9 N 9.077121 11.152879 7.617037 0.000000 10 C 1.321581 1.358163 5.705309 9.840509 0.000000 11 C 2.203458 1.321926 5.619680 11.234653 2.086501 12 C 2.430142 3.594925 3.343247 9.958535 3.466440 13 C 3.268902 4.341823 2.936432 9.933076 4.233644 14 C 4.598705 5.838926 2.467104 10.019531 5.690469 15 C 5.704059 6.832737 3.156648 10.327865 6.706623 16 C 4.708179 6.396344 1.304223 8.880049 5.965755 17 C 5.992431 7.999197 2.304994 7.760226 7.312912 18 C 5.202762 7.317319 1.376160 6.856218 6.506586 19 C 8.147432 10.283037 6.471360 1.163318 8.997886 20 C 5.569522 7.799433 2.454856 5.389543 6.791066 21 C 6.456259 8.713640 3.724398 4.831520 7.641277 22 C 7.168993 9.423186 4.867729 3.508991 8.243052 23 C 7.100810 9.303261 5.075134 2.592301 8.073186 24 C 6.302489 8.450055 4.238818 3.509437 7.269087 25 C 5.486448 7.659375 2.858235 4.832347 6.587767 26 C 3.959635 4.231516 4.394709 11.254138 4.543533 27 C 4.289059 4.257694 5.157692 11.404004 4.594893 28 C 5.353879 4.782540 6.512632 12.713153 5.406176 29 C 6.054580 5.257305 7.186385 13.811070 6.099055 30 C 5.826275 5.231720 6.663279 13.696182 6.059663 31 C 4.848698 4.738758 5.331457 12.483467 5.332422 32 H 2.100572 2.150610 6.330375 9.538871 1.081648 33 H 3.230983 2.150300 6.102706 12.178257 3.146632 34 H 3.239354 4.986385 1.873634 8.084750 4.352688 35 H 5.084336 6.086399 3.317776 10.925055 6.119333 36 H 6.856157 8.890914 3.348954 7.721972 8.165997 37 H 6.818430 9.037495 4.065947 5.637457 8.033599 38 H 7.989325 10.229628 5.828170 3.489828 9.034567 39 H 6.575363 8.599243 4.881093 3.491047 7.413835 40 H 5.105287 7.156117 2.511316 5.648467 6.174010 41 H 4.074602 4.326777 4.903106 10.588666 4.388524 42 H 6.991934 5.963160 8.262729 14.809054 6.906876 43 H 6.631316 5.922557 7.425801 14.614669 6.844079 44 H 3.262278 3.968161 4.053134 10.891611 4.125010 45 H 2.526133 4.200784 2.744767 9.134465 3.761667 46 H 5.590174 6.851030 2.959538 9.580979 6.574124 47 H 6.616997 7.836554 3.473141 10.541934 7.684212 48 H 6.029489 6.810233 4.157812 11.271610 6.880571 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323877 1.554238 0.000000 14 C 4.741920 2.545061 1.562885 0.000000 15 C 5.810778 3.913815 2.553486 1.532995 0.000000 16 C 5.413359 2.953083 2.505771 1.501871 2.481056 17 C 7.162062 4.732515 4.781474 3.914705 4.691976 18 C 6.617662 4.331332 4.226766 3.662041 4.345549 19 C 10.276549 8.882827 8.851084 8.889266 9.228554 20 C 7.318143 5.298785 5.225768 4.916221 5.464053 21 C 8.292597 6.322806 6.462330 6.129749 6.764066 22 C 9.163269 7.398777 7.523050 7.324000 7.872315 23 C 9.165331 7.597199 7.555395 7.514814 7.903351 24 C 8.293528 6.771864 6.533112 6.569728 6.831563 25 C 7.327733 5.581728 5.284423 5.209910 5.523938 26 C 3.187206 2.502793 1.520213 2.534747 3.001526 27 C 3.555848 3.558569 2.529321 3.631778 3.688241 28 C 4.184577 4.691416 3.804239 4.784249 4.697952 29 C 4.495123 5.048627 4.346950 5.135718 5.138523 30 C 4.203087 4.366670 3.844396 4.425731 4.666685 31 C 3.554325 3.092161 2.557097 3.118722 3.625422 32 H 3.131093 4.453657 5.157686 6.595071 7.551899 33 H 1.080665 2.847932 3.525222 4.801863 5.820925 34 H 4.360252 2.662460 1.921358 2.473356 3.050396 35 H 4.864637 2.745434 2.170177 1.093068 2.158276 36 H 8.080605 5.685879 5.840312 4.953289 5.697767 37 H 8.532693 6.468075 6.753814 6.299244 7.052733 38 H 9.994903 8.253525 8.483018 8.258011 8.858138 39 H 8.549696 7.241445 6.880612 7.045290 7.165114 40 H 6.793897 5.116263 4.578734 4.582248 4.736442 41 H 3.860255 3.802175 2.722792 3.875178 3.838257 42 H 5.319212 6.093759 5.431267 6.189506 6.109916 43 H 4.867452 5.049421 4.694513 5.099547 5.380120 44 H 2.728897 1.090528 2.193460 2.812010 4.226503 45 H 3.310099 1.091126 2.181743 2.752674 4.187707 46 H 5.986642 4.210571 2.772101 2.166401 1.092386 47 H 6.772987 4.711739 3.507612 2.172392 1.092959 48 H 5.769025 4.233670 2.815707 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726522 6.610257 5.692906 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716955 3.032214 2.500761 3.716842 1.403169 22 C 5.971916 4.410205 3.771789 2.451260 2.424103 23 C 6.314545 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942851 3.760014 2.451291 2.424687 25 C 4.148505 3.760418 2.481901 3.717278 1.402952 26 C 3.850549 6.217460 5.715874 10.202887 6.705508 27 C 4.868907 7.214645 6.516519 10.420480 7.309296 28 C 6.129233 8.515845 7.875813 11.752684 8.693910 29 C 6.577101 8.976995 8.524248 12.810473 9.495460 30 C 5.864676 8.201591 7.933837 12.642360 9.045036 31 C 4.513858 6.829847 6.574514 11.406907 7.713148 32 H 6.755919 7.922111 7.025813 8.792019 7.098669 33 H 5.677231 7.564823 7.155649 11.189707 8.006904 34 H 2.414119 4.133195 3.109913 7.021436 3.707584 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611605 2.942189 37 H 4.824493 2.746916 2.727942 4.584453 2.163160 38 H 6.862471 5.077761 4.648322 2.672957 3.409026 39 H 6.175169 5.882381 4.631259 2.673436 3.409732 40 H 3.766757 4.026803 2.681295 4.593474 2.152925 41 H 4.889411 7.110837 6.237091 9.648548 6.840816 42 H 7.644916 10.048519 9.604235 13.825684 10.568112 43 H 6.509880 8.765174 8.638860 13.542564 9.826036 44 H 3.360278 5.081056 4.953770 9.799813 6.063673 45 H 2.558332 3.871811 3.485472 8.044565 4.414994 46 H 2.756293 4.798083 4.169256 8.518674 5.050787 47 H 2.703062 4.532826 4.421246 9.433395 5.597163 48 H 3.435157 5.726930 5.397137 10.189879 6.503156 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403026 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968326 9.000106 8.949856 7.850082 6.650111 27 C 8.627762 9.521532 9.269806 8.058630 6.990201 28 C 10.014062 10.905875 10.628790 9.396870 8.355494 29 C 10.780580 11.773522 11.623186 10.445095 9.320348 30 C 10.267476 11.363736 11.377372 10.291968 9.074159 31 C 8.911817 10.034690 10.111074 9.076986 7.824273 32 H 7.857748 8.288982 8.012268 7.262452 6.775546 33 H 9.011327 9.968476 10.027275 9.136114 8.087978 34 H 5.030861 5.921363 5.768620 4.661687 3.471555 35 H 6.797870 8.064046 8.383723 7.524544 6.151344 36 H 2.940015 4.261489 5.278812 5.290280 4.290417 37 H 1.085446 2.135550 3.391005 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145014 1.084695 41 H 8.175363 8.952813 8.569356 7.307103 6.342380 42 H 11.859171 12.839667 12.659857 11.461972 10.360760 43 H 11.003054 12.152189 12.248667 11.208355 9.956990 44 H 7.009292 8.164480 8.485025 7.726618 6.497972 45 H 5.333830 6.431483 6.739749 6.042045 4.861251 46 H 6.415250 7.394219 7.256337 6.089885 4.862537 47 H 6.811404 7.960727 8.092720 7.110448 5.798630 48 H 7.818392 8.910813 8.889425 7.764976 6.488765 26 27 28 29 30 26 C 0.000000 27 C 1.394754 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385401 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510053 5.415726 6.192641 6.978607 7.052550 33 H 3.027584 3.504067 3.871735 3.856779 3.417808 34 H 3.192659 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047868 5.008917 5.062016 4.101705 36 H 7.271863 8.290303 9.587222 10.018908 9.199190 37 H 8.272520 9.073973 10.447310 11.099711 10.461654 38 H 9.975725 10.540568 11.925882 12.764782 12.310694 39 H 8.076065 8.098248 9.380629 10.521377 10.511061 40 H 5.840819 6.068415 7.411599 8.423065 8.265727 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976416 4.906603 4.958909 4.029718 45 H 3.453156 4.465325 5.684110 6.108460 5.413440 46 H 3.330101 3.685623 4.786422 5.491658 5.258165 47 H 4.009352 4.749052 5.679852 6.002811 5.433999 48 H 2.665140 3.207533 3.967082 4.283914 3.886526 31 32 33 34 35 31 C 0.000000 32 H 6.367535 0.000000 33 H 2.967397 4.162700 0.000000 34 H 4.428419 4.980516 4.932054 0.000000 35 H 2.821926 7.100083 4.716083 3.479357 0.000000 36 H 7.828980 8.726817 8.489390 5.173020 5.219205 37 H 9.082162 8.318477 9.186250 5.559794 6.815251 38 H 10.966885 9.037734 10.805018 6.943648 8.936751 39 H 9.374879 7.315498 9.416615 4.961782 8.060790 40 H 7.074107 6.428819 7.512010 2.703558 5.604220 41 H 3.371227 5.059733 4.087910 3.175956 4.531259 42 H 3.392060 7.736317 4.618895 6.934166 6.071239 43 H 2.137743 7.857290 3.943014 6.552919 4.572525 44 H 2.796422 5.163135 2.685946 3.641470 2.566128 45 H 4.096026 4.612430 3.793755 2.552432 3.055005 46 H 4.260369 7.308495 6.156603 2.616863 3.063773 47 H 4.433686 8.528814 6.746329 3.864071 2.517577 48 H 3.080084 7.765541 5.621126 3.718302 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.727029 2.462671 0.000000 39 H 6.304081 4.963808 4.307661 0.000000 40 H 4.757212 4.302147 4.962719 2.477869 0.000000 41 H 8.186048 8.732899 9.992869 7.244880 5.378696 42 H 11.087040 12.184238 13.835400 11.496050 9.443867 43 H 9.714283 11.113996 13.068419 11.479252 9.188683 44 H 5.967068 7.011969 8.965534 8.253095 6.074381 45 H 4.770660 5.427661 7.243623 6.626968 4.574413 46 H 5.814303 6.861337 8.425344 6.309403 3.968402 47 H 5.432819 7.012103 8.900818 7.515812 5.117406 48 H 6.732147 8.111850 9.907826 8.018708 5.635118 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464419 5.955477 4.508713 0.000000 45 H 4.539962 7.164076 6.067122 1.773241 0.000000 46 H 3.523935 6.455641 6.093235 4.759044 4.400000 47 H 4.917056 6.926130 6.014924 4.912520 4.844430 48 H 3.562896 5.188867 4.586884 4.420664 4.745246 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327415 0.0737623 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8968743587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8424709533 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000022 -0.000011 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.11D-15 for 1640. 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 3.33D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2429 95. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000165 -0.000003095 -0.000001846 2 9 -0.000000346 -0.000001604 -0.000001003 3 9 0.000002330 0.000002675 0.000001177 4 8 0.000000676 0.000000808 -0.000000020 5 7 -0.000002236 0.000001133 0.000000606 6 7 -0.000001830 0.000001333 0.000001405 7 7 -0.000002925 0.000002153 0.000001861 8 7 0.000000148 -0.000000860 -0.000000702 9 7 -0.000000046 0.000001964 0.000001044 10 6 -0.000002664 0.000002174 0.000002180 11 6 -0.000002488 0.000001059 0.000001379 12 6 -0.000001545 -0.000000764 -0.000000120 13 6 0.000000294 0.000000081 -0.000000230 14 6 0.000000746 -0.000001410 -0.000000862 15 6 0.000002351 -0.000000864 -0.000000932 16 6 0.000000441 -0.000001747 -0.000001242 17 6 -0.000000527 -0.000002445 -0.000001719 18 6 0.000000125 -0.000001507 -0.000000733 19 6 0.000000412 0.000001143 0.000001110 20 6 0.000000037 -0.000000735 -0.000000296 21 6 -0.000000753 -0.000001042 -0.000000879 22 6 -0.000000466 -0.000000547 -0.000000237 23 6 -0.000000271 0.000000775 0.000000436 24 6 0.000000724 0.000001066 0.000000422 25 6 0.000000691 0.000000359 0.000000137 26 6 0.000000467 0.000000217 0.000000166 27 6 0.000001422 0.000001286 0.000000456 28 6 0.000001060 0.000001679 0.000001162 29 6 0.000001292 0.000000950 0.000000221 30 6 0.000000636 -0.000000202 -0.000000257 31 6 -0.000000168 -0.000000415 -0.000000151 32 1 -0.000002973 0.000003092 0.000002498 33 1 -0.000002247 0.000000744 0.000000970 34 1 0.000000612 0.000000237 0.000000496 35 1 0.000000294 -0.000001920 -0.000001354 36 1 -0.000000597 -0.000003208 -0.000001875 37 1 -0.000001313 -0.000001915 -0.000000976 38 1 -0.000001235 -0.000000755 -0.000000232 39 1 0.000001362 0.000001845 0.000000973 40 1 0.000001305 0.000000681 0.000000137 41 1 0.000001441 0.000001890 0.000000916 42 1 0.000001350 0.000001224 0.000000571 43 1 0.000000134 -0.000000750 -0.000000515 44 1 -0.000001866 -0.000000947 -0.000000462 45 1 -0.000001708 -0.000000518 0.000000047 46 1 0.000002708 -0.000000415 -0.000000806 47 1 0.000002699 -0.000001979 -0.000001786 48 1 0.000002613 -0.000000926 -0.000001135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003208 RMS 0.000001359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000423 RMS 0.000000089 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 17 85 DE= 3.09D-11 DEPred=-2.33D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00250 0.00295 0.00346 0.00470 0.00686 Eigenvalues --- 0.00877 0.00965 0.01498 0.01603 0.01655 Eigenvalues --- 0.01813 0.01900 0.02044 0.02065 0.02124 Eigenvalues --- 0.02137 0.02156 0.02170 0.02179 0.02193 Eigenvalues --- 0.02198 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02287 0.02294 0.02443 Eigenvalues --- 0.02493 0.02578 0.03206 0.03579 0.04699 Eigenvalues --- 0.04822 0.04901 0.05226 0.05529 0.05553 Eigenvalues --- 0.05638 0.06053 0.06458 0.06695 0.07232 Eigenvalues --- 0.07362 0.08446 0.08501 0.09375 0.12654 Eigenvalues --- 0.14955 0.15691 0.15778 0.15900 0.15989 Eigenvalues --- 0.15998 0.16001 0.16003 0.16010 0.16016 Eigenvalues --- 0.16033 0.16102 0.16144 0.16982 0.18411 Eigenvalues --- 0.19320 0.20581 0.21156 0.22012 0.22124 Eigenvalues --- 0.22652 0.22963 0.23422 0.23690 0.23957 Eigenvalues --- 0.24387 0.24745 0.24911 0.24970 0.25063 Eigenvalues --- 0.25223 0.25597 0.25791 0.25961 0.27510 Eigenvalues --- 0.27976 0.29495 0.29755 0.30256 0.30559 Eigenvalues --- 0.31861 0.33562 0.34397 0.34464 0.34571 Eigenvalues --- 0.34615 0.34764 0.34902 0.34975 0.35302 Eigenvalues --- 0.35364 0.35388 0.35408 0.35430 0.35451 Eigenvalues --- 0.35679 0.35925 0.35996 0.36588 0.37083 Eigenvalues --- 0.41151 0.41467 0.42065 0.42296 0.42367 Eigenvalues --- 0.42891 0.43702 0.45380 0.46256 0.46543 Eigenvalues --- 0.46854 0.46953 0.47185 0.47272 0.47751 Eigenvalues --- 0.48098 0.48237 0.49618 0.50422 0.52242 Eigenvalues --- 0.52887 0.54152 0.54752 0.56059 0.59454 Eigenvalues --- 0.63940 0.67615 1.25997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.15092416D-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= 2.49691432D-03 Quartic linear search produced a step of -0.77186. Iteration 1 RMS(Cart)= 0.00003005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 -0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 -0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 -0.00000 0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 -0.00000 0.00000 1.84951 R7 2.54949 0.00000 0.00000 -0.00000 0.00000 2.54949 R8 2.54135 -0.00000 -0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 0.00000 2.72556 R10 2.49743 -0.00000 -0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 -0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 -0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 -0.00000 0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 -0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 -0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 -0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 -0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 -0.00000 0.00000 2.95343 R22 2.87279 -0.00000 -0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 -0.00000 0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 -0.00000 0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 0.00000 2.06560 R26 2.06431 -0.00000 -0.00000 0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 -0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.59183 -0.00000 -0.00000 0.00000 0.00000 2.59183 R30 2.04289 -0.00000 -0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 -0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 -0.00000 0.00000 -0.00000 2.65161 R34 2.65120 -0.00000 -0.00000 0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 -0.00000 0.00000 2.05120 R37 2.65133 -0.00000 -0.00000 0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 -0.00000 0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 -0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 -0.00000 -0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 -0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 -0.00000 0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 -0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 -0.00000 0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 -0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 -0.00000 0.00000 -0.00000 1.78632 A7 1.78446 0.00000 -0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 -0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 -0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 -0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A17 1.86611 -0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 -0.00000 -0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 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 0.000154 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.258856D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983392 6.705350 2 9 0 -2.015818 10.796390 2.824372 3 9 0 2.461914 9.478491 0.052744 4 8 0 1.049063 8.394235 4.505523 5 7 0 1.083584 11.158344 5.096595 6 7 0 2.107079 10.873413 5.928118 7 7 0 2.704427 12.485604 4.456995 8 7 0 -0.529293 7.361550 6.476199 9 7 0 3.815242 4.266424 11.913518 10 6 0 3.051370 11.696196 5.506315 11 6 0 1.457784 12.111895 4.225236 12 6 0 -0.144639 10.403717 5.144057 13 6 0 -0.084434 9.167519 4.203926 14 6 0 -1.387740 8.321470 4.371865 15 6 0 -1.376297 7.099207 3.446654 16 6 0 -1.519537 7.873714 5.799367 17 6 0 -2.201485 7.296351 8.061292 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016498 4.738412 11.211703 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089778 6.418171 10.052229 22 6 0 0.857424 5.854157 10.892029 23 6 0 2.034938 5.317650 10.349719 24 6 0 2.252413 5.352681 8.965000 25 6 0 1.295656 5.915991 8.134340 26 6 0 0.061840 9.644872 2.768034 27 6 0 1.202555 9.324513 2.032182 28 6 0 1.349014 9.801973 0.737671 29 6 0 0.392151 10.601092 0.127934 30 6 0 -0.751294 10.927085 0.851523 31 6 0 -0.895472 10.448477 2.144774 32 1 0 4.023671 11.731608 5.978904 33 1 0 0.798738 12.498502 3.461018 34 1 0 0.851650 7.943412 5.351503 35 1 0 -2.242822 8.955948 4.124741 36 1 0 -2.739599 7.103862 8.978924 37 1 0 -0.985785 6.852592 10.484250 38 1 0 0.697613 5.833789 11.965114 39 1 0 3.164672 4.936660 8.549749 40 1 0 1.455248 5.938341 7.061682 41 1 0 1.971923 8.707467 2.479588 42 1 0 0.541099 10.957473 -0.885616 43 1 0 -1.532116 11.548535 0.425907 44 1 0 -0.974361 11.057410 4.872954 45 1 0 -0.277737 10.078350 6.177002 46 1 0 -0.497670 6.482885 3.650291 47 1 0 -2.273077 6.493710 3.600658 48 1 0 -1.346258 7.412247 2.399760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622499 4.241476 4.795727 0.000000 5 N 5.413716 3.860091 5.492006 2.826811 0.000000 6 N 5.915559 5.161148 6.049110 3.047868 1.349132 7 N 7.603653 5.272534 5.338442 4.413829 2.190396 8 N 2.553814 5.229123 7.395237 2.727858 4.349750 9 N 9.344983 12.619600 13.025939 8.920143 10.071293 10 C 7.196436 5.803350 5.916681 3.989206 2.080706 11 C 6.559597 3.969746 5.035155 3.750549 1.344824 12 C 4.052617 3.006067 5.794102 2.422946 1.442306 13 C 4.016750 2.878652 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900283 2.441551 3.831518 15 C 3.744742 3.803339 5.649024 2.946298 5.024929 16 C 1.735412 4.199872 7.172930 2.922787 4.249579 17 C 1.715008 6.301593 9.520812 4.941144 5.873338 18 C 2.541795 6.309951 8.755333 4.027016 5.291368 19 C 8.184294 11.505244 12.136650 7.887249 9.074482 20 C 3.980050 7.583434 9.425496 4.684663 5.985501 21 C 4.700577 8.667200 10.764125 5.997310 6.957322 22 C 6.075184 9.887784 11.541242 6.875767 7.859554 23 C 6.759743 10.151654 11.114072 6.677721 7.912907 24 C 6.290350 9.249815 9.823162 5.530465 7.073644 25 C 4.973048 7.935989 8.908634 4.401228 6.062601 26 C 5.254620 2.376095 3.627787 2.357450 2.959182 27 C 6.423533 3.626557 2.351142 2.646959 3.573195 28 C 7.602386 4.082313 1.346221 4.033411 4.572791 29 C 7.848041 3.620391 2.355802 4.946215 5.047396 30 C 6.926011 2.346963 3.614025 4.796700 4.630432 31 C 5.593400 1.355755 4.073021 3.684327 3.624062 32 H 7.990450 6.877582 6.529548 4.707144 3.122692 33 H 6.731201 3.350258 4.847983 4.242483 2.133606 34 H 4.078724 4.769512 5.746848 0.978721 3.233351 35 H 2.858691 2.264888 6.244097 3.361105 4.106096 36 H 2.451174 7.213677 10.600532 6.002528 6.791762 37 H 4.426988 8.676880 11.295941 6.500957 7.200598 38 H 6.776863 10.749106 12.581779 7.894612 8.699219 39 H 7.115727 9.692980 9.660290 5.725940 7.413808 40 H 4.911154 7.321458 7.916518 3.567962 5.590003 41 H 6.561847 4.514926 2.593094 2.248154 3.693869 42 H 8.886861 4.508634 2.599507 5.991043 6.010116 43 H 7.367734 2.559751 4.514045 5.766746 5.367445 44 H 4.110079 2.312888 6.126614 3.364782 2.072521 45 H 3.472015 3.844039 6.735878 2.718545 2.046183 46 H 4.221927 4.646854 5.538514 2.603279 5.143159 47 H 3.518570 4.379710 6.626971 3.932860 5.938334 48 H 4.645934 3.475778 4.927476 3.337080 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425385 6.386709 0.000000 9 N 9.077176 11.152961 7.617035 0.000000 10 C 1.321581 1.358163 5.705346 9.840592 0.000000 11 C 2.203459 1.321926 5.619705 11.234710 2.086501 12 C 2.430144 3.594924 3.343253 9.958545 3.466440 13 C 3.268890 4.341828 2.936435 9.933076 4.233638 14 C 4.598706 5.838929 2.467103 10.019528 5.690470 15 C 5.704051 6.832742 3.156641 10.327852 6.706619 16 C 4.708196 6.396355 1.304223 8.880048 5.965772 17 C 5.992455 7.999204 2.304994 7.760226 7.312935 18 C 5.202795 7.317348 1.376159 6.856218 6.506625 19 C 8.147487 10.283114 6.471359 1.163318 8.997967 20 C 5.569566 7.799479 2.454855 5.389543 6.791121 21 C 6.456287 8.713665 3.724396 4.831521 7.641314 22 C 7.169028 9.423224 4.867727 3.508992 8.243101 23 C 7.100864 9.303331 5.075132 2.592301 8.073261 24 C 6.302560 8.450149 4.238818 3.509436 7.269182 25 C 5.486516 7.659459 2.858236 4.832346 6.587854 26 C 3.959602 4.231503 4.394711 11.254137 4.543502 27 C 4.289007 4.257680 5.157694 11.403999 4.594845 28 C 5.353820 4.782509 6.512634 12.713148 5.406113 29 C 6.054525 5.257260 7.186387 13.811067 6.098991 30 C 5.826233 5.231674 6.663280 13.696181 6.059610 31 C 4.848668 4.738727 5.331458 12.483468 5.332385 32 H 2.100572 2.150610 6.330417 9.538975 1.081648 33 H 3.230984 2.150299 6.102725 12.178307 3.146632 34 H 3.239366 4.986424 1.873635 8.084748 4.352714 35 H 5.084336 6.086389 3.317777 10.925055 6.119328 36 H 6.856180 8.890916 3.348953 7.721971 8.166019 37 H 6.818441 9.037493 4.065943 5.637458 8.033614 38 H 7.989351 10.229653 5.828168 3.489829 9.034604 39 H 6.575446 8.599361 4.881094 3.491045 7.413950 40 H 5.105368 7.156220 2.511318 5.648467 6.174112 41 H 4.074549 4.326779 4.903109 10.588660 4.388483 42 H 6.991876 5.963109 8.262731 14.809050 6.906806 43 H 6.631279 5.922505 7.425802 14.614670 6.844027 44 H 3.262284 3.968153 4.053130 10.891617 4.125010 45 H 2.526146 4.200785 2.744777 9.134471 3.761676 46 H 5.590166 6.851046 2.959529 9.580962 6.574126 47 H 6.616995 7.836558 3.473135 10.541920 7.684212 48 H 6.029471 6.810229 4.157806 11.271596 6.880555 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323889 1.554237 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810787 3.913814 2.553485 1.532995 0.000000 16 C 5.413364 2.953081 2.505770 1.501871 2.481056 17 C 7.162055 4.732504 4.781469 3.914705 4.691981 18 C 6.617676 4.331331 4.226765 3.662040 4.345548 19 C 10.276603 8.882837 8.851085 8.889263 9.228542 20 C 7.318172 5.298788 5.225767 4.916220 5.464047 21 C 8.292604 6.322795 6.462321 6.129746 6.764064 22 C 9.163288 7.398770 7.523043 7.323997 7.872310 23 C 9.165379 7.597207 7.555396 7.514812 7.903340 24 C 8.293599 6.771885 6.533121 6.569727 6.831547 25 C 7.327797 5.581749 5.284433 5.209909 5.523924 26 C 3.187209 2.502791 1.520213 2.534748 3.001528 27 C 3.555859 3.558564 2.529320 3.631782 3.688250 28 C 4.184577 4.691410 3.804238 4.784253 4.697962 29 C 4.495107 5.048622 4.346950 5.135722 5.138531 30 C 4.203063 4.366668 3.844396 4.425732 4.666689 31 C 3.554307 3.092160 2.557097 3.118721 3.625422 32 H 3.131093 4.453658 5.157676 6.595073 7.551892 33 H 1.080665 2.847930 3.525245 4.801867 5.820942 34 H 4.360290 2.662466 1.921360 2.473355 3.050390 35 H 4.864626 2.745434 2.170178 1.093068 2.158276 36 H 8.080592 5.685865 5.840307 4.953290 5.697774 37 H 8.532675 6.468050 6.753798 6.299239 7.052735 38 H 9.994908 8.253512 8.483006 8.258007 8.858135 39 H 8.549789 7.241477 6.880628 7.045290 7.165095 40 H 6.793983 5.116298 4.578753 4.582248 4.736422 41 H 3.860280 3.802169 2.722792 3.875183 3.838267 42 H 5.319193 6.093754 5.431267 6.189511 6.109925 43 H 4.867420 5.049420 4.694513 5.099547 5.380121 44 H 2.728884 1.090528 2.193458 2.812000 4.226494 45 H 3.310096 1.091126 2.181744 2.752681 4.187711 46 H 5.986662 4.210569 2.772100 2.166400 1.092386 47 H 6.772992 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532129 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481900 3.717278 1.402952 26 C 3.850549 6.217456 5.715873 10.202887 6.705507 27 C 4.868910 7.214644 6.516518 10.420476 7.309295 28 C 6.129236 8.515844 7.875813 11.752680 8.693909 29 C 6.577104 8.976994 8.524248 12.810471 9.495460 30 C 5.864677 8.201588 7.933837 12.642360 9.045036 31 C 4.513858 6.829843 6.574512 11.406908 7.713148 32 H 6.755941 7.922146 7.025862 8.792119 7.098736 33 H 5.677230 7.564802 7.155654 11.189753 8.006923 34 H 2.414119 4.133192 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332191 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746921 2.727942 4.584454 2.163159 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175168 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648543 6.840815 42 H 7.644919 10.048519 9.604235 13.825681 10.568112 43 H 6.509880 8.765171 8.638859 13.542565 9.826036 44 H 3.360264 5.081032 4.953758 9.799818 6.063668 45 H 2.558338 3.871804 3.485473 8.044571 4.414997 46 H 2.756292 4.798088 4.169252 8.518657 5.050778 47 H 2.703064 4.532837 4.421247 9.433382 5.597158 48 H 3.435157 5.726935 5.397135 10.189866 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968317 9.000098 8.949856 7.850089 6.650120 27 C 8.627752 9.521522 9.269803 8.058637 6.990209 28 C 10.014051 10.905865 10.628787 9.396876 8.355502 29 C 10.780571 11.773513 11.623184 10.445101 9.320356 30 C 10.267468 11.363729 11.377372 10.291975 9.074166 31 C 8.911810 10.034684 10.111074 9.076993 7.824281 32 H 7.857801 8.289049 8.012362 7.262564 6.775645 33 H 9.011323 9.968485 10.027315 9.136178 8.088036 34 H 5.030852 5.921355 5.768619 4.661694 3.471564 35 H 6.797869 8.064045 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175352 8.952801 8.569353 7.307109 6.342389 42 H 11.859162 12.839658 12.659855 11.461978 10.360767 43 H 11.003047 12.152183 12.248668 11.208362 9.956997 44 H 7.009273 8.164468 8.485027 7.726633 6.497985 45 H 5.333818 6.431475 6.739755 6.042064 4.861272 46 H 6.415245 7.394211 7.256323 6.089865 4.862518 47 H 6.811407 7.960726 8.092709 7.110427 5.798611 48 H 7.818389 8.910807 8.889413 7.764961 6.488751 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431578 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510015 5.415665 6.192560 6.978528 7.052488 33 H 3.027614 3.504119 3.871781 3.856802 3.417808 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761654 4.047872 5.008921 5.062020 4.101706 36 H 7.271859 8.290301 9.587221 10.018907 9.199187 37 H 8.272504 9.073956 10.447293 11.099696 10.461640 38 H 9.975713 10.540553 11.925866 12.764769 12.310683 39 H 8.076079 8.098262 9.380642 10.521389 10.511074 40 H 5.840837 6.068434 7.411616 8.423081 8.265741 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906604 4.958911 4.029721 45 H 3.453155 4.465319 5.684103 6.108457 5.413441 46 H 3.330104 3.685633 4.786433 5.491667 5.258170 47 H 4.009354 4.749060 5.679862 6.002819 5.434002 48 H 2.665142 3.207542 3.967093 4.283923 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367492 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428419 4.980539 4.932096 0.000000 35 H 2.821925 7.100080 4.716068 3.479358 0.000000 36 H 7.828976 8.726853 8.489361 5.173016 5.219205 37 H 9.082148 8.318508 9.186219 5.559779 6.815248 38 H 10.966875 9.037789 10.805012 6.943637 8.936749 39 H 9.374892 7.315630 9.416702 4.961795 8.060792 40 H 7.074122 6.428930 7.512090 2.703582 5.604222 41 H 3.371227 5.059675 4.087971 3.175955 4.531263 42 H 3.392060 7.736229 4.618914 6.934166 6.071243 43 H 2.137743 7.857230 3.942995 6.552919 4.572525 44 H 2.796425 5.163138 2.685925 3.641471 2.566117 45 H 4.096030 4.612441 3.793746 2.552434 3.055016 46 H 4.260370 7.308492 6.156634 2.616855 3.063772 47 H 4.433686 8.528813 6.746337 3.864067 2.517577 48 H 3.080084 7.765519 5.621145 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324867 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304076 4.963808 4.307660 0.000000 40 H 4.757205 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992853 7.244894 5.378718 42 H 11.087039 12.184222 13.835386 11.496062 9.443882 43 H 9.714280 11.113983 13.068409 11.479265 9.188696 44 H 5.967042 7.011937 8.965515 8.253121 6.074405 45 H 4.770650 5.427635 7.243607 6.626996 4.574447 46 H 5.814309 6.861336 8.425338 6.309378 3.968376 47 H 5.432833 7.012115 8.900821 7.515785 5.117376 48 H 6.732154 8.111851 9.907822 8.018689 5.635100 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464418 5.955480 4.508716 0.000000 45 H 4.539952 7.164072 6.067125 1.773242 0.000000 46 H 3.523947 6.455651 6.093237 4.759036 4.400001 47 H 4.917067 6.926140 6.014925 4.912510 4.844437 48 H 3.562906 5.188877 4.586886 4.420657 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8968346040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8424311577 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-105768.chk" B after Tr= 0.000001 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000011 0.000007 -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 3.11D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1610 1394. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000183 -0.000003071 -0.000001926 2 9 -0.000000513 -0.000001564 -0.000000890 3 9 0.000002087 0.000002712 0.000001339 4 8 0.000000658 0.000000752 0.000000335 5 7 -0.000002111 0.000000575 0.000000857 6 7 -0.000002251 0.000001472 0.000001392 7 7 -0.000002783 0.000002058 0.000002072 8 7 0.000000462 -0.000000898 -0.000000678 9 7 0.000000085 0.000001892 0.000001174 10 6 -0.000002667 0.000002428 0.000001898 11 6 -0.000002262 0.000001236 0.000001157 12 6 -0.000001468 -0.000000379 0.000000048 13 6 0.000000154 -0.000000150 -0.000000135 14 6 0.000000755 -0.000001316 -0.000000939 15 6 0.000002305 -0.000001133 -0.000001168 16 6 0.000000321 -0.000001577 -0.000001144 17 6 -0.000000396 -0.000002552 -0.000001553 18 6 -0.000000032 -0.000001427 -0.000000905 19 6 0.000000090 0.000001311 0.000000851 20 6 0.000000035 -0.000000729 -0.000000421 21 6 -0.000000724 -0.000001141 -0.000000571 22 6 -0.000000693 -0.000000449 -0.000000168 23 6 0.000000054 0.000000637 0.000000374 24 6 0.000000793 0.000001033 0.000000533 25 6 0.000000772 0.000000394 0.000000095 26 6 0.000000502 0.000000249 0.000000065 27 6 0.000001192 0.000001291 0.000000580 28 6 0.000001545 0.000001620 0.000000736 29 6 0.000001117 0.000000933 0.000000394 30 6 0.000000475 -0.000000162 -0.000000219 31 6 0.000000172 -0.000000457 -0.000000339 32 1 -0.000003040 0.000003028 0.000002525 33 1 -0.000002317 0.000000713 0.000000885 34 1 0.000000559 0.000000458 0.000000208 35 1 0.000000363 -0.000001938 -0.000001319 36 1 -0.000000693 -0.000003181 -0.000001917 37 1 -0.000001314 -0.000001943 -0.000001000 38 1 -0.000001252 -0.000000767 -0.000000245 39 1 0.000001357 0.000001883 0.000000946 40 1 0.000001314 0.000000679 0.000000165 41 1 0.000001471 0.000001878 0.000000923 42 1 0.000001390 0.000001223 0.000000516 43 1 0.000000180 -0.000000750 -0.000000516 44 1 -0.000001816 -0.000000970 -0.000000306 45 1 -0.000001725 -0.000000681 -0.000000062 46 1 0.000002705 -0.000000403 -0.000000795 47 1 0.000002727 -0.000001901 -0.000001750 48 1 0.000002601 -0.000000914 -0.000001102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003181 RMS 0.000001352 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 0.000000019 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 17 86 DE= -2.59D-11 DEPred=-3.26D-11 R= 7.95D-01 Trust test= 7.95D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00233 0.00287 0.00341 0.00459 0.00733 Eigenvalues --- 0.00868 0.00961 0.01492 0.01592 0.01656 Eigenvalues --- 0.01813 0.01899 0.02044 0.02065 0.02124 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02237 0.02242 0.02285 0.02292 0.02444 Eigenvalues --- 0.02492 0.02559 0.03206 0.03580 0.04697 Eigenvalues --- 0.04821 0.04882 0.05229 0.05535 0.05566 Eigenvalues --- 0.05639 0.06057 0.06453 0.06725 0.07276 Eigenvalues --- 0.07357 0.08453 0.08483 0.09378 0.12694 Eigenvalues --- 0.15254 0.15701 0.15786 0.15900 0.15989 Eigenvalues --- 0.15998 0.16001 0.16003 0.16009 0.16016 Eigenvalues --- 0.16035 0.16100 0.16157 0.17103 0.18423 Eigenvalues --- 0.19398 0.20606 0.21185 0.22015 0.22104 Eigenvalues --- 0.22646 0.22962 0.23438 0.23689 0.23963 Eigenvalues --- 0.24378 0.24751 0.24914 0.24971 0.25061 Eigenvalues --- 0.25232 0.25588 0.25780 0.25976 0.27458 Eigenvalues --- 0.28036 0.29490 0.29752 0.30250 0.30566 Eigenvalues --- 0.31905 0.33554 0.34396 0.34468 0.34571 Eigenvalues --- 0.34616 0.34761 0.34921 0.34976 0.35303 Eigenvalues --- 0.35364 0.35387 0.35412 0.35430 0.35451 Eigenvalues --- 0.35679 0.35926 0.36005 0.36581 0.37084 Eigenvalues --- 0.41171 0.41468 0.42169 0.42282 0.42381 Eigenvalues --- 0.42880 0.43757 0.45380 0.46273 0.46576 Eigenvalues --- 0.46861 0.46936 0.47185 0.47317 0.47760 Eigenvalues --- 0.48053 0.48319 0.49614 0.50513 0.52274 Eigenvalues --- 0.52900 0.54138 0.54641 0.56025 0.59426 Eigenvalues --- 0.64053 0.67680 1.26011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-5.02424599D-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= 2.32832023D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84951 0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95343 0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 -0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 -0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89788 A21 1.91685 0.00000 0.00000 -0.00000 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2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 -0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 -0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 -0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.328662D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995623 7.983384 6.705346 2 9 0 -2.015821 10.796393 2.824372 3 9 0 2.461906 9.478490 0.052738 4 8 0 1.049061 8.394235 4.505519 5 7 0 1.083587 11.158336 5.096602 6 7 0 2.107069 10.873406 5.928141 7 7 0 2.704446 12.485581 4.457013 8 7 0 -0.529293 7.361552 6.476196 9 7 0 3.815250 4.266442 11.913518 10 6 0 3.051371 11.696179 5.506344 11 6 0 1.457804 12.111878 4.225241 12 6 0 -0.144641 10.403716 5.144055 13 6 0 -0.084437 9.167519 4.203923 14 6 0 -1.387743 8.321470 4.371863 15 6 0 -1.376302 7.099209 3.446649 16 6 0 -1.519539 7.873713 5.799364 17 6 0 -2.201486 7.296346 8.061288 18 6 0 -0.888086 7.035864 7.764222 19 6 0 3.016505 4.738427 11.211703 20 6 0 0.111994 6.451377 8.664037 21 6 0 -0.089777 6.418173 10.052226 22 6 0 0.857426 5.854163 10.892027 23 6 0 2.034943 5.317661 10.349718 24 6 0 2.252419 5.352693 8.964999 25 6 0 1.295660 5.916000 8.134338 26 6 0 0.061836 9.644873 2.768032 27 6 0 1.202550 9.324513 2.032177 28 6 0 1.349008 9.801973 0.737667 29 6 0 0.392145 10.601094 0.127931 30 6 0 -0.751298 10.927088 0.851522 31 6 0 -0.895476 10.448479 2.144772 32 1 0 4.023666 11.731589 5.978946 33 1 0 0.798770 12.498482 3.461010 34 1 0 0.851649 7.943414 5.351500 35 1 0 -2.242825 8.955950 4.124740 36 1 0 -2.739600 7.103854 8.978919 37 1 0 -0.985787 6.852590 10.484246 38 1 0 0.697614 5.833793 11.965112 39 1 0 3.164680 4.936676 8.549748 40 1 0 1.455254 5.938351 7.061681 41 1 0 1.971918 8.707466 2.479582 42 1 0 0.541092 10.957475 -0.885619 43 1 0 -1.532120 11.548539 0.425907 44 1 0 -0.974358 11.057415 4.872948 45 1 0 -0.277747 10.078349 6.176999 46 1 0 -0.497675 6.482885 3.650285 47 1 0 -2.273082 6.493713 3.600654 48 1 0 -1.346264 7.412249 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892340 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622500 4.241476 4.795727 0.000000 5 N 5.413717 3.860099 5.492013 2.826805 0.000000 6 N 5.915550 5.161156 6.049137 3.047872 1.349132 7 N 7.603655 5.272551 5.338451 4.413816 2.190396 8 N 2.553814 5.229122 7.395236 2.727857 4.349739 9 N 9.344983 12.619597 13.025939 8.920142 10.071272 10 C 7.196429 5.803363 5.916708 3.989202 2.080706 11 C 6.559604 3.969761 5.035149 3.750533 1.344824 12 C 4.052621 3.006066 5.794103 2.422946 1.442306 13 C 4.016752 2.878652 4.879846 1.404901 2.474774 14 C 2.853896 2.985708 5.900282 2.441551 3.831518 15 C 3.744739 3.803339 5.649022 2.946299 5.024929 16 C 1.735412 4.199873 7.172930 2.922787 4.249575 17 C 1.715008 6.301594 9.520811 4.941145 5.873333 18 C 2.541795 6.309951 8.755333 4.027016 5.291358 19 C 8.184294 11.505241 12.136650 7.887247 9.074462 20 C 3.980050 7.583432 9.425496 4.684663 5.985487 21 C 4.700577 8.667198 10.764125 5.997311 6.957308 22 C 6.075184 9.887782 11.541243 6.875767 7.859538 23 C 6.759743 10.151652 11.114072 6.677719 7.912888 24 C 6.290351 9.249813 9.823160 5.530462 7.073623 25 C 4.973048 7.935987 8.908632 4.401226 6.062582 26 C 5.254621 2.376096 3.627787 2.357450 2.959187 27 C 6.423534 3.626557 2.351142 2.646959 3.573200 28 C 7.602386 4.082313 1.346221 4.033411 4.572798 29 C 7.848042 3.620392 2.355802 4.946215 5.047406 30 C 6.926012 2.346963 3.614025 4.796700 4.630442 31 C 5.593402 1.355755 4.073021 3.684327 3.624070 32 H 7.990439 6.877596 6.529585 4.707143 3.122693 33 H 6.731215 3.350275 4.847957 4.242463 2.133606 34 H 4.078725 4.769512 5.746848 0.978721 3.233341 35 H 2.858691 2.264889 6.244096 3.361105 4.106098 36 H 2.451174 7.213678 10.600532 6.002528 6.791758 37 H 4.426988 8.676879 11.295942 6.500958 7.200588 38 H 6.776863 10.749105 12.581780 7.894612 8.699204 39 H 7.115728 9.692977 9.660287 5.725937 7.413786 40 H 4.911154 7.321456 7.916515 3.567958 5.589983 41 H 6.561847 4.514926 2.593094 2.248155 3.693872 42 H 8.886862 4.508634 2.599507 5.991043 6.010126 43 H 7.367735 2.559751 4.514045 5.766746 5.367456 44 H 4.110093 2.312886 6.126609 3.364782 2.072522 45 H 3.472013 3.844034 6.735882 2.718549 2.046182 46 H 4.221923 4.646854 5.538512 2.603282 5.143157 47 H 3.518564 4.379710 6.626969 3.932861 5.938333 48 H 4.645931 3.475778 4.927475 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425368 6.386692 0.000000 9 N 9.077146 11.152919 7.617035 0.000000 10 C 1.321581 1.358163 5.705327 9.840548 0.000000 11 C 2.203458 1.321926 5.619693 11.234680 2.086501 12 C 2.430143 3.594925 3.343250 9.958539 3.466440 13 C 3.268895 4.341826 2.936433 9.933074 4.233640 14 C 4.598705 5.838928 2.467103 10.019529 5.690469 15 C 5.704054 6.832740 3.156644 10.327857 6.706621 16 C 4.708187 6.396349 1.304223 8.880048 5.965763 17 C 5.992439 7.999196 2.304994 7.760226 7.312919 18 C 5.202775 7.317331 1.376159 6.856218 6.506602 19 C 8.147457 10.283074 6.471359 1.163318 8.997925 20 C 5.569541 7.799454 2.454855 5.389543 6.791091 21 C 6.456261 8.713641 3.724396 4.831521 7.641283 22 C 7.169000 9.423194 4.867728 3.508992 8.243065 23 C 7.100834 9.303294 5.075133 2.592301 8.073221 24 C 6.302531 8.450110 4.238818 3.509436 7.269143 25 C 5.486489 7.659425 2.858236 4.832347 6.587818 26 C 3.959616 4.231509 4.394710 11.254135 4.543516 27 C 4.289028 4.257684 5.157693 11.403998 4.594864 28 C 5.353844 4.782520 6.512633 12.713147 5.406139 29 C 6.054548 5.257279 7.186386 13.811065 6.099018 30 C 5.826252 5.231696 6.663280 13.696179 6.059634 31 C 4.848682 4.738742 5.331458 12.483465 5.332403 32 H 2.100572 2.150610 6.330396 9.538921 1.081648 33 H 3.230983 2.150300 6.102717 12.178281 3.146632 34 H 3.239359 4.986406 1.873634 8.084747 4.352700 35 H 5.084335 6.086394 3.317776 10.925054 6.119330 36 H 6.856163 8.890909 3.348953 7.721971 8.166001 37 H 6.818417 9.037475 4.065943 5.637458 8.033587 38 H 7.989322 10.229624 5.828168 3.489828 9.034568 39 H 6.575418 8.599318 4.881094 3.491046 7.413908 40 H 5.105344 7.156186 2.511318 5.648467 6.174079 41 H 4.074570 4.326775 4.903108 10.588660 4.388498 42 H 6.991901 5.963131 8.262730 14.809049 6.906836 43 H 6.631296 5.922530 7.425801 14.614668 6.844051 44 H 3.262282 3.968156 4.053133 10.891615 4.125010 45 H 2.526142 4.200785 2.744772 9.134470 3.761673 46 H 5.590169 6.851040 2.959533 9.580969 6.574125 47 H 6.616996 7.836557 3.473138 10.541927 7.684212 48 H 6.029478 6.810232 4.157809 11.271601 6.880562 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810784 3.913814 2.553485 1.532995 0.000000 16 C 5.413361 2.953082 2.505770 1.501871 2.481056 17 C 7.162054 4.732506 4.781470 3.914705 4.691980 18 C 6.617666 4.331330 4.226764 3.662041 4.345549 19 C 10.276574 8.882832 8.851083 8.889264 9.228548 20 C 7.318155 5.298785 5.225766 4.916220 5.464050 21 C 8.292590 6.322793 6.462320 6.129746 6.764066 22 C 9.163268 7.398767 7.523042 7.323997 7.872314 23 C 9.165353 7.597202 7.555394 7.514812 7.903345 24 C 8.293570 6.771879 6.533119 6.569728 6.831553 25 C 7.327772 5.581744 5.284431 5.209910 5.523929 26 C 3.187209 2.502791 1.520213 2.534748 3.001528 27 C 3.555853 3.558565 2.529320 3.631782 3.688249 28 C 4.184575 4.691411 3.804238 4.784253 4.697961 29 C 4.495114 5.048623 4.346950 5.135722 5.138530 30 C 4.203075 4.366668 3.844396 4.425732 4.666688 31 C 3.554317 3.092159 2.557097 3.118722 3.625422 32 H 3.131093 4.453658 5.157680 6.595072 7.551895 33 H 1.080665 2.847931 3.525236 4.801867 5.820936 34 H 4.360273 2.662464 1.921360 2.473356 3.050394 35 H 4.864631 2.745433 2.170178 1.093068 2.158276 36 H 8.080592 5.685868 5.840308 4.953290 5.697773 37 H 8.532667 6.468050 6.753798 6.299239 7.052737 38 H 9.994891 8.253509 8.483006 8.258007 8.858138 39 H 8.549755 7.241470 6.880624 7.045290 7.165102 40 H 6.793956 5.116292 4.578750 4.582249 4.736428 41 H 3.860267 3.802170 2.722792 3.875183 3.838266 42 H 5.319200 6.093754 5.431267 6.189510 6.109923 43 H 4.867437 5.049419 4.694513 5.099547 5.380121 44 H 2.728888 1.090528 2.193458 2.812004 4.226497 45 H 3.310097 1.091126 2.181744 2.752677 4.187709 46 H 5.986655 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507613 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202885 6.705506 27 C 4.868909 7.214644 6.516518 10.420475 7.309294 28 C 6.129235 8.515844 7.875813 11.752679 8.693908 29 C 6.577103 8.976994 8.524247 12.810469 9.495459 30 C 5.864677 8.201589 7.933836 12.642358 9.045035 31 C 4.513858 6.829843 6.574512 11.406906 7.713147 32 H 6.755929 7.922124 7.025835 8.792067 7.098700 33 H 5.677231 7.564808 7.155649 11.189729 8.006912 34 H 2.414119 4.133193 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746921 2.727942 4.584454 2.163159 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237090 9.648542 6.840814 42 H 7.644918 10.048519 9.604235 13.825680 10.568111 43 H 6.509880 8.765172 8.638859 13.542563 9.826035 44 H 3.360272 5.081043 4.953764 9.799817 6.063671 45 H 2.558334 3.871803 3.485470 8.044570 4.414995 46 H 2.756292 4.798087 4.169255 8.518664 5.050782 47 H 2.703063 4.532835 4.421248 9.433389 5.597162 48 H 3.435157 5.726934 5.397136 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968317 9.000097 8.949854 7.850087 6.650118 27 C 8.627752 9.521521 9.269802 8.058635 6.990207 28 C 10.014051 10.905864 10.628786 9.396874 8.355500 29 C 10.780571 11.773512 11.623183 10.445099 9.320354 30 C 10.267467 11.363728 11.377370 10.291973 9.074165 31 C 8.911809 10.034683 10.111072 9.076991 7.824279 32 H 7.857762 8.289003 8.012312 7.262516 6.775604 33 H 9.011316 9.968472 10.027294 9.136153 8.088014 34 H 5.030852 5.921354 5.768617 4.661691 3.471562 35 H 6.797868 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175352 8.952801 8.569352 7.307107 6.342387 42 H 11.859161 12.839657 12.659853 11.461976 10.360766 43 H 11.003046 12.152181 12.248666 11.208360 9.956995 44 H 7.009278 8.164470 8.485027 7.726631 6.497984 45 H 5.333817 6.431473 6.739753 6.042061 4.861269 46 H 6.415249 7.394215 7.256329 6.089872 4.862525 47 H 6.811410 7.960730 8.092715 7.110435 5.798618 48 H 7.818391 8.910810 8.889418 7.764967 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510031 5.415689 6.192593 6.978562 7.052516 33 H 3.027602 3.504095 3.871759 3.856792 3.417810 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761654 4.047871 5.008920 5.062020 4.101707 36 H 7.271860 8.290301 9.587221 10.018907 9.199188 37 H 8.272505 9.073957 10.447294 11.099696 10.461640 38 H 9.975712 10.540554 11.925866 12.764768 12.310682 39 H 8.076077 8.098259 9.380639 10.521387 10.511071 40 H 5.840834 6.068431 7.411614 8.423079 8.265739 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906599 4.958906 4.029716 45 H 3.453155 4.465322 5.684105 6.108457 5.413439 46 H 3.330104 3.685632 4.786431 5.491666 5.258169 47 H 4.009354 4.749059 5.679861 6.002818 5.434002 48 H 2.665142 3.207541 3.967091 4.283922 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367512 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980527 4.932078 0.000000 35 H 2.821926 7.100081 4.716076 3.479359 0.000000 36 H 7.828977 8.726829 8.489370 5.173017 5.219205 37 H 9.082147 8.318473 9.186218 5.559780 6.815247 38 H 10.966874 9.037743 10.805002 6.943636 8.936748 39 H 9.374890 7.315581 9.416671 4.961792 8.060792 40 H 7.074120 6.428893 7.512065 2.703578 5.604222 41 H 3.371227 5.059697 4.087943 3.175955 4.531263 42 H 3.392060 7.736266 4.618905 6.934166 6.071243 43 H 2.137743 7.857258 3.943006 6.552919 4.572525 44 H 2.796420 5.163137 2.685932 3.641472 2.566121 45 H 4.096027 4.612438 3.793749 2.552436 3.055008 46 H 4.260369 7.308494 6.156623 2.616860 3.063773 47 H 4.433686 8.528813 6.746335 3.864071 2.517577 48 H 3.080084 7.765529 5.621138 3.718299 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304076 4.963808 4.307661 0.000000 40 H 4.757205 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732882 9.992853 7.244892 5.378714 42 H 11.087039 12.184222 13.835385 11.496060 9.443880 43 H 9.714281 11.113983 13.068408 11.479262 9.188695 44 H 5.967053 7.011944 8.965518 8.253117 6.074404 45 H 4.770649 5.427635 7.243606 6.626994 4.574444 46 H 5.814308 6.861339 8.425342 6.309386 3.968384 47 H 5.432831 7.012116 8.900825 7.515794 5.117384 48 H 6.732152 8.111852 9.907825 8.018696 5.635106 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464415 5.955474 4.508711 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523946 6.455649 6.093237 4.759039 4.400001 47 H 4.917066 6.926138 6.014924 4.912514 4.844433 48 H 3.562905 5.188875 4.586885 4.420659 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970447771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426413419 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000004 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 971. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1002. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 3335 927. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000184 -0.000003039 -0.000001872 2 9 -0.000000482 -0.000001552 -0.000000924 3 9 0.000002162 0.000002696 0.000001298 4 8 0.000000603 0.000000816 0.000000291 5 7 -0.000002021 0.000000769 0.000000826 6 7 -0.000002185 0.000001315 0.000001417 7 7 -0.000002873 0.000002166 0.000001973 8 7 0.000000439 -0.000000940 -0.000000667 9 7 0.000000122 0.000001862 0.000001212 10 6 -0.000002723 0.000002328 0.000001928 11 6 -0.000002369 0.000001180 0.000001197 12 6 -0.000001452 -0.000000388 0.000000023 13 6 0.000000194 -0.000000158 -0.000000117 14 6 0.000000777 -0.000001336 -0.000000959 15 6 0.000002291 -0.000001060 -0.000001138 16 6 0.000000318 -0.000001609 -0.000001136 17 6 -0.000000405 -0.000002553 -0.000001622 18 6 -0.000000009 -0.000001417 -0.000000851 19 6 -0.000000061 0.000001412 0.000000693 20 6 0.000000016 -0.000000714 -0.000000450 21 6 -0.000000711 -0.000001109 -0.000000584 22 6 -0.000000550 -0.000000524 -0.000000197 23 6 0.000000067 0.000000613 0.000000468 24 6 0.000000765 0.000001039 0.000000620 25 6 0.000000786 0.000000345 0.000000089 26 6 0.000000515 0.000000215 0.000000040 27 6 0.000001233 0.000001301 0.000000561 28 6 0.000001403 0.000001659 0.000000813 29 6 0.000001166 0.000000928 0.000000366 30 6 0.000000510 -0.000000163 -0.000000204 31 6 0.000000118 -0.000000501 -0.000000361 32 1 -0.000003000 0.000003031 0.000002538 33 1 -0.000002270 0.000000723 0.000000943 34 1 0.000000526 0.000000432 0.000000223 35 1 0.000000364 -0.000001960 -0.000001338 36 1 -0.000000693 -0.000003193 -0.000001897 37 1 -0.000001324 -0.000001937 -0.000000996 38 1 -0.000001264 -0.000000756 -0.000000270 39 1 0.000001335 0.000001889 0.000000943 40 1 0.000001311 0.000000687 0.000000168 41 1 0.000001455 0.000001886 0.000000926 42 1 0.000001382 0.000001225 0.000000525 43 1 0.000000165 -0.000000750 -0.000000511 44 1 -0.000001830 -0.000001024 -0.000000284 45 1 -0.000001689 -0.000000600 -0.000000054 46 1 0.000002728 -0.000000408 -0.000000788 47 1 0.000002735 -0.000001910 -0.000001758 48 1 0.000002608 -0.000000917 -0.000001102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003193 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000028 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 17 87 DE= 2.00D-11 DEPred=-2.33D-12 R=-8.59D+00 Trust test=-8.59D+00 RLast= 4.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00253 0.00294 0.00347 0.00468 0.00713 Eigenvalues --- 0.00876 0.00962 0.01486 0.01597 0.01655 Eigenvalues --- 0.01813 0.01900 0.02044 0.02065 0.02124 Eigenvalues --- 0.02138 0.02155 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02237 0.02242 0.02285 0.02292 0.02442 Eigenvalues --- 0.02492 0.02572 0.03207 0.03579 0.04699 Eigenvalues --- 0.04821 0.04893 0.05230 0.05531 0.05557 Eigenvalues --- 0.05638 0.06054 0.06454 0.06716 0.07263 Eigenvalues --- 0.07363 0.08467 0.08487 0.09377 0.12674 Eigenvalues --- 0.15152 0.15647 0.15785 0.15897 0.15988 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16016 Eigenvalues --- 0.16034 0.16099 0.16150 0.17053 0.18419 Eigenvalues --- 0.19293 0.20576 0.21193 0.22006 0.22086 Eigenvalues --- 0.22629 0.22965 0.23433 0.23691 0.23963 Eigenvalues --- 0.24379 0.24745 0.24916 0.24970 0.25062 Eigenvalues --- 0.25217 0.25595 0.25794 0.25967 0.27510 Eigenvalues --- 0.27997 0.29502 0.29758 0.30261 0.30560 Eigenvalues --- 0.31845 0.33559 0.34390 0.34466 0.34558 Eigenvalues --- 0.34616 0.34764 0.34905 0.34979 0.35303 Eigenvalues --- 0.35364 0.35387 0.35414 0.35430 0.35451 Eigenvalues --- 0.35679 0.35925 0.36000 0.36588 0.37067 Eigenvalues --- 0.40966 0.41442 0.42191 0.42263 0.42376 Eigenvalues --- 0.42865 0.43753 0.45378 0.46284 0.46573 Eigenvalues --- 0.46851 0.46924 0.47181 0.47296 0.47753 Eigenvalues --- 0.48034 0.48314 0.49625 0.50332 0.52253 Eigenvalues --- 0.52882 0.54126 0.54625 0.56013 0.59369 Eigenvalues --- 0.63947 0.67626 1.25955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.19526114D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53493997D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 -0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 -0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 -0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89788 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 -0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 -0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 -0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 -0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 -0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A59 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A60 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A61 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09289 A62 2.10195 -0.00000 0.00000 0.00000 0.00000 2.10195 A63 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A64 2.08247 0.00000 0.00000 -0.00000 -0.00000 2.08247 A65 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A66 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A67 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A68 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 A69 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A70 2.08740 -0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A72 2.07060 -0.00000 0.00000 -0.00000 -0.00000 2.07060 A73 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A74 2.13564 0.00000 0.00000 0.00000 0.00000 2.13564 A75 2.06335 -0.00000 0.00000 -0.00000 -0.00000 2.06335 A76 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A77 2.11957 0.00000 0.00000 0.00000 0.00000 2.11957 A78 2.08230 0.00000 0.00000 0.00000 0.00000 2.08230 A79 2.11936 -0.00000 0.00000 0.00000 0.00000 2.11936 A80 2.08153 -0.00000 0.00000 -0.00000 -0.00000 2.08153 A81 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A82 2.05433 -0.00000 0.00000 -0.00000 -0.00000 2.05433 A83 2.14549 -0.00000 0.00000 -0.00000 -0.00000 2.14549 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D2 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D3 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D4 -3.10973 -0.00000 0.00000 0.00000 0.00000 -3.10973 D5 1.28137 -0.00000 0.00000 0.00000 0.00000 1.28137 D6 -0.82922 0.00000 0.00000 0.00000 0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 0.00000 0.00000 -2.93627 D8 0.00856 0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06121 -0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 0.00000 0.00000 -0.01017 D11 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D12 -3.05365 -0.00000 0.00000 -0.00000 -0.00000 -3.05365 D13 0.09598 0.00000 0.00000 -0.00000 -0.00000 0.09598 D14 -1.55613 0.00000 0.00000 0.00001 0.00001 -1.55612 D15 2.58755 0.00000 0.00000 0.00001 0.00001 2.58756 D16 0.53855 0.00000 0.00000 0.00001 0.00001 0.53857 D17 1.47768 0.00000 0.00000 0.00001 0.00001 1.47769 D18 -0.66183 0.00000 0.00000 0.00002 0.00002 -0.66181 D19 -2.71082 0.00000 0.00000 0.00002 0.00002 -2.71080 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 -0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 -0.00000 -0.00000 0.00678 D25 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D26 -0.00878 -0.00000 0.00000 -0.00000 -0.00000 -0.00878 D27 3.13441 -0.00000 0.00000 -0.00000 -0.00000 3.13441 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 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0.00000 0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000016 0.000004 NO Predicted change in Energy=-4.898209D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983394 6.705350 2 9 0 -2.015820 10.796387 2.824371 3 9 0 2.461918 9.478500 0.052747 4 8 0 1.049064 8.394233 4.505521 5 7 0 1.083582 11.158342 5.096596 6 7 0 2.107078 10.873411 5.928117 7 7 0 2.704421 12.485608 4.456999 8 7 0 -0.529293 7.361547 6.476197 9 7 0 3.815241 4.266423 11.913517 10 6 0 3.051368 11.696197 5.506316 11 6 0 1.457779 12.111898 4.225240 12 6 0 -0.144640 10.403713 5.144057 13 6 0 -0.084434 9.167517 4.203925 14 6 0 -1.387739 8.321466 4.371863 15 6 0 -1.376294 7.099204 3.446652 16 6 0 -1.519537 7.873711 5.799365 17 6 0 -2.201484 7.296355 8.061292 18 6 0 -0.888085 7.035865 7.764224 19 6 0 3.016497 4.738411 11.211703 20 6 0 0.111993 6.451373 8.664039 21 6 0 -0.089772 6.418183 10.052229 22 6 0 0.857430 5.854169 10.892030 23 6 0 2.034938 5.317649 10.349719 24 6 0 2.252407 5.352669 8.964999 25 6 0 1.295650 5.915979 8.134338 26 6 0 0.061840 9.644872 2.768034 27 6 0 1.202557 9.324515 2.032182 28 6 0 1.349017 9.801978 0.737673 29 6 0 0.392153 10.601096 0.127935 30 6 0 -0.751293 10.927087 0.851524 31 6 0 -0.895472 10.448476 2.144774 32 1 0 4.023669 11.731609 5.978903 33 1 0 0.798731 12.498505 3.461024 34 1 0 0.851651 7.943410 5.351501 35 1 0 -2.242822 8.955944 4.124738 36 1 0 -2.739596 7.103869 8.978926 37 1 0 -0.985775 6.852614 10.484251 38 1 0 0.697623 5.833809 11.965116 39 1 0 3.164661 4.936638 8.549747 40 1 0 1.455238 5.938321 7.061680 41 1 0 1.971926 8.707471 2.479589 42 1 0 0.541101 10.957479 -0.885614 43 1 0 -1.532116 11.548535 0.425908 44 1 0 -0.974363 11.057406 4.872955 45 1 0 -0.277738 10.078345 6.177003 46 1 0 -0.497667 6.482882 3.650289 47 1 0 -2.273074 6.493707 3.600655 48 1 0 -1.346255 7.412244 2.399758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892334 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622498 4.241476 4.795727 0.000000 5 N 5.413711 3.860092 5.492003 2.826812 0.000000 6 N 5.915556 5.161149 6.049105 3.047868 1.349132 7 N 7.603648 5.272534 5.338440 4.413832 2.190396 8 N 2.553814 5.229122 7.395238 2.727859 4.349750 9 N 9.344982 12.619599 13.025940 8.920143 10.071292 10 C 7.196431 5.803350 5.916675 3.989208 2.080706 11 C 6.559591 3.969747 5.035155 3.750552 1.344824 12 C 4.052611 3.006069 5.794101 2.422946 1.442306 13 C 4.016749 2.878652 4.879846 1.404900 2.474774 14 C 2.853897 2.985707 5.900284 2.441551 3.831518 15 C 3.744745 3.803339 5.649027 2.946297 5.024929 16 C 1.735412 4.199871 7.172932 2.922787 4.249578 17 C 1.715008 6.301590 9.520812 4.941143 5.873331 18 C 2.541795 6.309949 8.755334 4.027016 5.291364 19 C 8.184294 11.505243 12.136651 7.887249 9.074481 20 C 3.980050 7.583432 9.425497 4.684663 5.985498 21 C 4.700578 8.667195 10.764121 5.997307 6.957310 22 C 6.075184 9.887780 11.541239 6.875764 7.859545 23 C 6.759742 10.151653 11.114073 6.677721 7.912905 24 C 6.290350 9.249818 9.823167 5.530469 7.073651 25 C 4.973047 7.935991 8.908639 4.401233 6.062608 26 C 5.254619 2.376096 3.627787 2.357450 2.959181 27 C 6.423533 3.626557 2.351142 2.646959 3.573193 28 C 7.602386 4.082313 1.346221 4.033411 4.572788 29 C 7.848040 3.620391 2.355802 4.946214 5.047394 30 C 6.926009 2.346963 3.614025 4.796700 4.630431 31 C 5.593398 1.355755 4.073021 3.684327 3.624062 32 H 7.990446 6.877582 6.529541 4.707145 3.122692 33 H 6.731193 3.350258 4.847987 4.242487 2.133606 34 H 4.078724 4.769513 5.746848 0.978721 3.233351 35 H 2.858691 2.264887 6.244097 3.361105 4.106096 36 H 2.451175 7.213673 10.600532 6.002527 6.791754 37 H 4.426988 8.676871 11.295934 6.500951 7.200580 38 H 6.776864 10.749100 12.581774 7.894607 8.699205 39 H 7.115727 9.692985 9.660298 5.725947 7.413821 40 H 4.911152 7.321464 7.916528 3.567972 5.590018 41 H 6.561847 4.514926 2.593094 2.248154 3.693867 42 H 8.886861 4.508634 2.599507 5.991043 6.010114 43 H 7.367732 2.559751 4.514045 5.766746 5.367445 44 H 4.110072 2.312890 6.126613 3.364782 2.072521 45 H 3.472009 3.844041 6.735877 2.718545 2.046183 46 H 4.221930 4.646854 5.538518 2.603279 5.143159 47 H 3.518575 4.379709 6.626975 3.932859 5.938334 48 H 4.645937 3.475779 4.927480 3.337078 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425385 6.386710 0.000000 9 N 9.077176 11.152963 7.617035 0.000000 10 C 1.321581 1.358163 5.705348 9.840593 0.000000 11 C 2.203459 1.321926 5.619706 11.234710 2.086501 12 C 2.430144 3.594924 3.343252 9.958543 3.466440 13 C 3.268889 4.341829 2.936435 9.933076 4.233638 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704050 6.832743 3.156641 10.327851 6.706619 16 C 4.708196 6.396355 1.304223 8.880048 5.965772 17 C 5.992451 7.999198 2.304994 7.760226 7.312931 18 C 5.202793 7.317345 1.376159 6.856218 6.506623 19 C 8.147486 10.283116 6.471359 1.163318 8.997968 20 C 5.569564 7.799478 2.454855 5.389542 6.791120 21 C 6.456276 8.713654 3.724395 4.831521 7.641303 22 C 7.169019 9.423215 4.867727 3.508992 8.243092 23 C 7.100863 9.303332 5.075132 2.592301 8.073262 24 C 6.302568 8.450160 4.238818 3.509436 7.269193 25 C 5.486524 7.659470 2.858236 4.832346 6.587864 26 C 3.959600 4.231503 4.394711 11.254137 4.543500 27 C 4.289003 4.257680 5.157695 11.403999 4.594842 28 C 5.353815 4.782507 6.512635 12.713148 5.406109 29 C 6.054522 5.257258 7.186388 13.811067 6.098987 30 C 5.826231 5.231673 6.663281 13.696181 6.059608 31 C 4.848667 4.738726 5.331458 12.483467 5.332384 32 H 2.100572 2.150609 6.330419 9.538978 1.081648 33 H 3.230984 2.150299 6.102726 12.178307 3.146632 34 H 3.239366 4.986427 1.873636 8.084748 4.352715 35 H 5.084337 6.086389 3.317777 10.925054 6.119328 36 H 6.856174 8.890908 3.348953 7.721970 8.166012 37 H 6.818423 9.037473 4.065942 5.637459 8.033595 38 H 7.989336 10.229637 5.828167 3.489828 9.034589 39 H 6.575461 8.599381 4.881095 3.491045 7.413969 40 H 5.105386 7.156241 2.511319 5.648467 6.174133 41 H 4.074544 4.326779 4.903110 10.588661 4.388480 42 H 6.991872 5.963107 8.262731 14.809051 6.906801 43 H 6.631277 5.922504 7.425802 14.614670 6.844025 44 H 3.262285 3.968152 4.053129 10.891615 4.125010 45 H 2.526147 4.200785 2.744776 9.134469 3.761676 46 H 5.590165 6.851049 2.959528 9.580961 6.574126 47 H 6.616995 7.836559 3.473134 10.541919 7.684213 48 H 6.029469 6.810230 4.157806 11.271594 6.880555 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741924 2.545060 1.562885 0.000000 15 C 5.810789 3.913814 2.553485 1.532995 0.000000 16 C 5.413363 2.953080 2.505770 1.501871 2.481056 17 C 7.162049 4.732498 4.781467 3.914705 4.691984 18 C 6.617673 4.331327 4.226763 3.662040 4.345549 19 C 10.276603 8.882835 8.851084 8.889262 9.228541 20 C 7.318170 5.298785 5.225766 4.916220 5.464047 21 C 8.292593 6.322786 6.462316 6.129744 6.764066 22 C 9.163278 7.398762 7.523039 7.323995 7.872311 23 C 9.165378 7.597205 7.555395 7.514811 7.903340 24 C 8.293607 6.771889 6.533124 6.569727 6.831545 25 C 7.327806 5.581754 5.284437 5.209910 5.523922 26 C 3.187210 2.502790 1.520213 2.534749 3.001529 27 C 3.555860 3.558563 2.529320 3.631783 3.688253 28 C 4.184577 4.691409 3.804238 4.784254 4.697965 29 C 4.495107 5.048622 4.346950 5.135723 5.138534 30 C 4.203063 4.366668 3.844396 4.425733 4.666690 31 C 3.554308 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157676 6.595073 7.551892 33 H 1.080665 2.847929 3.525247 4.801868 5.820944 34 H 4.360292 2.662466 1.921360 2.473355 3.050389 35 H 4.864626 2.745435 2.170178 1.093068 2.158276 36 H 8.080583 5.685858 5.840305 4.953290 5.697777 37 H 8.532656 6.468035 6.753790 6.299237 7.052738 38 H 9.994893 8.253500 8.483000 8.258005 8.858136 39 H 8.549804 7.241485 6.880634 7.045291 7.165092 40 H 6.794000 5.116309 4.578761 4.582250 4.736418 41 H 3.860281 3.802168 2.722792 3.875185 3.838269 42 H 5.319192 6.093753 5.431267 6.189512 6.109927 43 H 4.867420 5.049420 4.694513 5.099548 5.380123 44 H 2.728883 1.090528 2.193458 2.811999 4.226494 45 H 3.310095 1.091126 2.181745 2.752681 4.187711 46 H 5.986665 4.210569 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769032 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451260 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942848 3.760014 2.451290 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850549 6.217455 5.715872 10.202887 6.705507 27 C 4.868911 7.214644 6.516519 10.420476 7.309295 28 C 6.129236 8.515844 7.875813 11.752680 8.693909 29 C 6.577104 8.976993 8.524247 12.810471 9.495460 30 C 5.864677 8.201587 7.933836 12.642360 9.045035 31 C 4.513857 6.829840 6.574511 11.406908 7.713147 32 H 6.755941 7.922142 7.025861 8.792121 7.098736 33 H 5.677228 7.564795 7.155650 11.189753 8.006921 34 H 2.414119 4.133192 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746922 2.727942 4.584454 2.163159 38 H 6.862469 5.077765 4.648322 2.672958 3.409025 39 H 6.175169 5.882378 4.631258 2.673435 3.409732 40 H 3.766758 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237091 9.648543 6.840815 42 H 7.644919 10.048518 9.604235 13.825681 10.568112 43 H 6.509880 8.765169 8.638858 13.542564 9.826035 44 H 3.360262 5.081026 4.953754 9.799816 6.063664 45 H 2.558337 3.871797 3.485468 8.044569 4.414993 46 H 2.756293 4.798091 4.169254 8.518656 5.050778 47 H 2.703064 4.532842 4.421249 9.433381 5.597160 48 H 3.435157 5.726937 5.397136 10.189865 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968313 9.000094 8.949855 7.850093 6.650124 27 C 8.627748 9.521518 9.269803 8.058641 6.990214 28 C 10.014047 10.905861 10.628787 9.396880 8.355506 29 C 10.780567 11.773509 11.623184 10.445105 9.320360 30 C 10.267463 11.363725 11.377371 10.291979 9.074170 31 C 8.911805 10.034680 10.111074 9.076997 7.824284 32 H 7.857791 8.289040 8.012363 7.262576 6.775657 33 H 9.011312 9.968475 10.027314 9.136186 8.088043 34 H 5.030849 5.921352 5.768619 4.661697 3.471569 35 H 6.797868 8.064043 8.383722 7.524546 6.151346 36 H 2.940019 4.261492 5.278809 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175349 8.952798 8.569353 7.307114 6.342394 42 H 11.859158 12.839654 12.659855 11.461982 10.360772 43 H 11.003042 12.152179 12.248667 11.208365 9.957000 44 H 7.009264 8.164460 8.485025 7.726636 6.497988 45 H 5.333807 6.431466 6.739752 6.042067 4.861276 46 H 6.415247 7.394212 7.256322 6.089863 4.862516 47 H 6.811411 7.960729 8.092709 7.110424 5.798607 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510012 5.415660 6.192555 6.978523 7.052485 33 H 3.027617 3.504122 3.871784 3.856805 3.417809 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761654 4.047872 5.008921 5.062020 4.101706 36 H 7.271858 8.290301 9.587220 10.018906 9.199185 37 H 8.272496 9.073949 10.447286 11.099688 10.461632 38 H 9.975707 10.540548 11.925860 12.764763 12.310676 39 H 8.076086 8.098270 9.380650 10.521397 10.511080 40 H 5.840845 6.068443 7.411625 8.423089 8.265749 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976416 4.906603 4.958911 4.029721 45 H 3.453155 4.465318 5.684102 6.108456 5.413441 46 H 3.330106 3.685636 4.786437 5.491671 5.258172 47 H 4.009355 4.749063 5.679865 6.002821 5.434004 48 H 2.665143 3.207544 3.967096 4.283926 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367490 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428420 4.980541 4.932099 0.000000 35 H 2.821925 7.100080 4.716068 3.479358 0.000000 36 H 7.828973 8.726847 8.489352 5.173016 5.219205 37 H 9.082139 8.318490 9.186200 5.559774 6.815245 38 H 10.966869 9.037774 10.804997 6.943632 8.936747 39 H 9.374899 7.315652 9.416717 4.961801 8.060794 40 H 7.074129 6.428952 7.512106 2.703592 5.604223 41 H 3.371227 5.059670 4.087975 3.175955 4.531264 42 H 3.392061 7.736223 4.618917 6.934166 6.071243 43 H 2.137743 7.857227 3.942996 6.552919 4.572524 44 H 2.796425 5.163138 2.685922 3.641471 2.566117 45 H 4.096030 4.612442 3.793745 2.552435 3.055017 46 H 4.260371 7.308492 6.156638 2.616854 3.063772 47 H 4.433687 8.528813 6.746339 3.864066 2.517577 48 H 3.080086 7.765518 5.621148 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324870 0.000000 38 H 4.727035 2.462672 0.000000 39 H 6.304073 4.963808 4.307660 0.000000 40 H 4.757202 4.302147 4.962719 2.477870 0.000000 41 H 8.186047 8.732875 9.992847 7.244903 5.378728 42 H 11.087038 12.184214 13.835380 11.496070 9.443890 43 H 9.714277 11.113975 13.068403 11.479271 9.188703 44 H 5.967034 7.011922 8.965503 8.253128 6.074415 45 H 4.770642 5.427619 7.243595 6.627004 4.574457 46 H 5.814313 6.861339 8.425340 6.309374 3.968371 47 H 5.432839 7.012121 8.900826 7.515779 5.117369 48 H 6.732157 8.111852 9.907823 8.018687 5.635097 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955479 4.508717 0.000000 45 H 4.539951 7.164072 6.067126 1.773242 0.000000 46 H 3.523951 6.455655 6.093239 4.759036 4.400001 47 H 4.917069 6.926143 6.014926 4.912510 4.844437 48 H 3.562908 5.188880 4.586888 4.420658 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969638440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425603945 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000003 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 3.44D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3287. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1151. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000243 -0.000003017 -0.000001903 2 9 -0.000000488 -0.000001558 -0.000000877 3 9 0.000002129 0.000002691 0.000001317 4 8 0.000000676 0.000000697 0.000000433 5 7 -0.000002027 0.000000716 0.000000858 6 7 -0.000002299 0.000001467 0.000001347 7 7 -0.000002785 0.000002179 0.000001939 8 7 0.000000443 -0.000000852 -0.000000689 9 7 0.000000107 0.000001880 0.000001191 10 6 -0.000002693 0.000002294 0.000002013 11 6 -0.000002383 0.000001104 0.000001175 12 6 -0.000001412 -0.000000324 0.000000045 13 6 0.000000043 -0.000000146 -0.000000139 14 6 0.000000771 -0.000001241 -0.000000987 15 6 0.000002289 -0.000001153 -0.000001191 16 6 0.000000415 -0.000001658 -0.000001096 17 6 -0.000000352 -0.000002586 -0.000001578 18 6 0.000000014 -0.000001436 -0.000000909 19 6 0.000000107 0.000001297 0.000000872 20 6 0.000000010 -0.000000716 -0.000000512 21 6 -0.000000713 -0.000001139 -0.000000550 22 6 -0.000000778 -0.000000411 -0.000000139 23 6 0.000000096 0.000000619 0.000000368 24 6 0.000000787 0.000001049 0.000000477 25 6 0.000000744 0.000000400 0.000000091 26 6 0.000000509 0.000000206 0.000000034 27 6 0.000001152 0.000001303 0.000000641 28 6 0.000001504 0.000001647 0.000000737 29 6 0.000001137 0.000000926 0.000000379 30 6 0.000000444 -0.000000156 -0.000000182 31 6 0.000000205 -0.000000498 -0.000000340 32 1 -0.000002991 0.000003042 0.000002551 33 1 -0.000002278 0.000000728 0.000000907 34 1 0.000000565 0.000000483 0.000000160 35 1 0.000000360 -0.000001954 -0.000001320 36 1 -0.000000732 -0.000003178 -0.000001914 37 1 -0.000001309 -0.000001963 -0.000000989 38 1 -0.000001260 -0.000000772 -0.000000240 39 1 0.000001369 0.000001887 0.000000937 40 1 0.000001327 0.000000676 0.000000193 41 1 0.000001470 0.000001879 0.000000915 42 1 0.000001389 0.000001227 0.000000509 43 1 0.000000178 -0.000000747 -0.000000517 44 1 -0.000001825 -0.000000997 -0.000000286 45 1 -0.000001714 -0.000000677 -0.000000098 46 1 0.000002708 -0.000000404 -0.000000789 47 1 0.000002732 -0.000001896 -0.000001751 48 1 0.000002603 -0.000000919 -0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003178 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000020 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 17 88 DE= -5.91D-12 DEPred=-4.90D-12 R= 1.21D+00 Trust test= 1.21D+00 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00238 0.00292 0.00347 0.00463 0.00728 Eigenvalues --- 0.00870 0.00962 0.01490 0.01596 0.01656 Eigenvalues --- 0.01813 0.01899 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02155 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02237 0.02242 0.02285 0.02292 0.02445 Eigenvalues --- 0.02492 0.02564 0.03207 0.03581 0.04698 Eigenvalues --- 0.04820 0.04892 0.05231 0.05533 0.05564 Eigenvalues --- 0.05638 0.06055 0.06451 0.06723 0.07275 Eigenvalues --- 0.07366 0.08450 0.08480 0.09378 0.12689 Eigenvalues --- 0.15233 0.15686 0.15784 0.15899 0.15988 Eigenvalues --- 0.15998 0.16001 0.16003 0.16009 0.16016 Eigenvalues --- 0.16034 0.16097 0.16154 0.17085 0.18425 Eigenvalues --- 0.19371 0.20622 0.21194 0.22014 0.22113 Eigenvalues --- 0.22656 0.22966 0.23434 0.23692 0.23962 Eigenvalues --- 0.24387 0.24750 0.24913 0.24970 0.25060 Eigenvalues --- 0.25231 0.25600 0.25786 0.25965 0.27496 Eigenvalues --- 0.27997 0.29496 0.29748 0.30248 0.30567 Eigenvalues --- 0.31902 0.33552 0.34394 0.34467 0.34571 Eigenvalues --- 0.34616 0.34765 0.34914 0.34977 0.35303 Eigenvalues --- 0.35364 0.35387 0.35414 0.35429 0.35452 Eigenvalues --- 0.35679 0.35925 0.35998 0.36584 0.37080 Eigenvalues --- 0.41069 0.41479 0.42218 0.42236 0.42341 Eigenvalues --- 0.42875 0.43740 0.45380 0.46273 0.46586 Eigenvalues --- 0.46865 0.46966 0.47173 0.47314 0.47763 Eigenvalues --- 0.48022 0.48314 0.49625 0.50433 0.52244 Eigenvalues --- 0.52899 0.54111 0.54615 0.56018 0.59402 Eigenvalues --- 0.64027 0.67664 1.25947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-6.85696527D-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= 2.38143041D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 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1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 -0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.395383D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983385 6.705346 2 9 0 -2.015820 10.796392 2.824373 3 9 0 2.461907 9.478491 0.052739 4 8 0 1.049062 8.394234 4.505519 5 7 0 1.083587 11.158337 5.096601 6 7 0 2.107070 10.873407 5.928138 7 7 0 2.704443 12.485585 4.457011 8 7 0 -0.529293 7.361552 6.476196 9 7 0 3.815248 4.266439 11.913518 10 6 0 3.051371 11.696182 5.506340 11 6 0 1.457801 12.111881 4.225240 12 6 0 -0.144640 10.403716 5.144055 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387742 8.321470 4.371863 15 6 0 -1.376300 7.099208 3.446650 16 6 0 -1.519538 7.873713 5.799364 17 6 0 -2.201486 7.296347 8.061288 18 6 0 -0.888086 7.035864 7.764222 19 6 0 3.016503 4.738425 11.211703 20 6 0 0.111994 6.451376 8.664037 21 6 0 -0.089777 6.418174 10.052226 22 6 0 0.857426 5.854163 10.892027 23 6 0 2.034942 5.317659 10.349718 24 6 0 2.252418 5.352690 8.965000 25 6 0 1.295659 5.915997 8.134338 26 6 0 0.061837 9.644873 2.768032 27 6 0 1.202551 9.324513 2.032178 28 6 0 1.349009 9.801974 0.737667 29 6 0 0.392145 10.601094 0.127932 30 6 0 -0.751298 10.927088 0.851522 31 6 0 -0.895475 10.448479 2.144773 32 1 0 4.023666 11.731593 5.978940 33 1 0 0.798765 12.498485 3.461011 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242824 8.955949 4.124740 36 1 0 -2.739600 7.103856 8.978920 37 1 0 -0.985786 6.852593 10.484247 38 1 0 0.697615 5.833794 11.965112 39 1 0 3.164678 4.936671 8.549749 40 1 0 1.455252 5.938347 7.061681 41 1 0 1.971919 8.707466 2.479582 42 1 0 0.541092 10.957475 -0.885618 43 1 0 -1.532120 11.548538 0.425907 44 1 0 -0.974359 11.057414 4.872950 45 1 0 -0.277745 10.078348 6.177000 46 1 0 -0.497674 6.482885 3.650285 47 1 0 -2.273081 6.493712 3.600654 48 1 0 -1.346263 7.412249 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892339 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622499 4.241476 4.795727 0.000000 5 N 5.413716 3.860097 5.492012 2.826806 0.000000 6 N 5.915551 5.161155 6.049134 3.047872 1.349132 7 N 7.603653 5.272548 5.338450 4.413818 2.190396 8 N 2.553814 5.229122 7.395236 2.727857 4.349740 9 N 9.344982 12.619597 13.025940 8.920142 10.071275 10 C 7.196429 5.803361 5.916705 3.989204 2.080706 11 C 6.559601 3.969758 5.035150 3.750536 1.344824 12 C 4.052619 3.006066 5.794103 2.422946 1.442306 13 C 4.016751 2.878652 4.879846 1.404901 2.474774 14 C 2.853896 2.985708 5.900282 2.441551 3.831518 15 C 3.744740 3.803339 5.649023 2.946299 5.024929 16 C 1.735412 4.199872 7.172930 2.922787 4.249575 17 C 1.715008 6.301593 9.520812 4.941144 5.873333 18 C 2.541795 6.309950 8.755333 4.027016 5.291359 19 C 8.184294 11.505241 12.136651 7.887248 9.074465 20 C 3.980050 7.583432 9.425496 4.684663 5.985488 21 C 4.700577 8.667197 10.764125 5.997310 6.957309 22 C 6.075184 9.887782 11.541243 6.875767 7.859540 23 C 6.759743 10.151651 11.114073 6.677720 7.912890 24 C 6.290350 9.249813 9.823162 5.530463 7.073627 25 C 4.973048 7.935987 8.908634 4.401227 6.062586 26 C 5.254621 2.376095 3.627787 2.357450 2.959186 27 C 6.423533 3.626557 2.351142 2.646960 3.573200 28 C 7.602386 4.082313 1.346221 4.033411 4.572797 29 C 7.848041 3.620392 2.355802 4.946215 5.047404 30 C 6.926011 2.346963 3.614025 4.796701 4.630440 31 C 5.593401 1.355755 4.073021 3.684327 3.624069 32 H 7.990440 6.877593 6.529581 4.707144 3.122692 33 H 6.731211 3.350271 4.847961 4.242466 2.133606 34 H 4.078724 4.769512 5.746849 0.978721 3.233342 35 H 2.858691 2.264888 6.244096 3.361105 4.106097 36 H 2.451174 7.213677 10.600532 6.002528 6.791757 37 H 4.426988 8.676877 11.295942 6.500958 7.200588 38 H 6.776863 10.749104 12.581780 7.894612 8.699205 39 H 7.115728 9.692978 9.660290 5.725938 7.413790 40 H 4.911154 7.321457 7.916517 3.567960 5.589988 41 H 6.561847 4.514926 2.593094 2.248155 3.693872 42 H 8.886861 4.508634 2.599507 5.991043 6.010125 43 H 7.367734 2.559751 4.514045 5.766746 5.367454 44 H 4.110089 2.312886 6.126610 3.364782 2.072522 45 H 3.472012 3.844035 6.735881 2.718548 2.046182 46 H 4.221924 4.646854 5.538512 2.603281 5.143157 47 H 3.518566 4.379710 6.626970 3.932861 5.938333 48 H 4.645932 3.475778 4.927475 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425371 6.386695 0.000000 9 N 9.077151 11.152926 7.617035 0.000000 10 C 1.321581 1.358163 5.705330 9.840555 0.000000 11 C 2.203458 1.321926 5.619695 11.234684 2.086501 12 C 2.430143 3.594925 3.343250 9.958540 3.466440 13 C 3.268894 4.341827 2.936433 9.933075 4.233641 14 C 4.598705 5.838928 2.467103 10.019528 5.690470 15 C 5.704054 6.832741 3.156644 10.327857 6.706621 16 C 4.708188 6.396350 1.304223 8.880048 5.965764 17 C 5.992440 7.999196 2.304994 7.760226 7.312921 18 C 5.202778 7.317333 1.376160 6.856218 6.506605 19 C 8.147462 10.283080 6.471359 1.163318 8.997932 20 C 5.569545 7.799457 2.454855 5.389543 6.791095 21 C 6.456264 8.713643 3.724396 4.831521 7.641287 22 C 7.169003 9.423198 4.867727 3.508992 8.243070 23 C 7.100839 9.303300 5.075133 2.592301 8.073227 24 C 6.302537 8.450117 4.238818 3.509436 7.269150 25 C 5.486494 7.659431 2.858236 4.832346 6.587825 26 C 3.959615 4.231508 4.394710 11.254136 4.543514 27 C 4.289025 4.257684 5.157693 11.403999 4.594862 28 C 5.353841 4.782519 6.512633 12.713148 5.406136 29 C 6.054545 5.257276 7.186386 13.811066 6.099015 30 C 5.826249 5.231693 6.663280 13.696180 6.059631 31 C 4.848680 4.738740 5.331458 12.483466 5.332400 32 H 2.100572 2.150610 6.330399 9.538930 1.081648 33 H 3.230983 2.150299 6.102717 12.178285 3.146632 34 H 3.239360 4.986409 1.873635 8.084747 4.352703 35 H 5.084336 6.086393 3.317776 10.925054 6.119330 36 H 6.856164 8.890909 3.348953 7.721971 8.166003 37 H 6.818419 9.037475 4.065943 5.637458 8.033589 38 H 7.989325 10.229626 5.828168 3.489828 9.034572 39 H 6.575424 8.599326 4.881094 3.491046 7.413917 40 H 5.105350 7.156193 2.511319 5.648467 6.174086 41 H 4.074567 4.326777 4.903108 10.588661 4.388497 42 H 6.991897 5.963128 8.262730 14.809050 6.906832 43 H 6.631293 5.922526 7.425801 14.614668 6.844048 44 H 3.262282 3.968155 4.053132 10.891615 4.125010 45 H 2.526142 4.200785 2.744772 9.134469 3.761673 46 H 5.590169 6.851041 2.959532 9.580968 6.574126 47 H 6.616996 7.836557 3.473138 10.541926 7.684213 48 H 6.029478 6.810232 4.157809 11.271600 6.880562 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413361 2.953081 2.505770 1.501871 2.481056 17 C 7.162053 4.732505 4.781469 3.914705 4.691981 18 C 6.617667 4.331329 4.226764 3.662041 4.345549 19 C 10.276579 8.882832 8.851083 8.889263 9.228547 20 C 7.318157 5.298785 5.225766 4.916220 5.464050 21 C 8.292591 6.322792 6.462320 6.129746 6.764066 22 C 9.163270 7.398767 7.523042 7.323997 7.872313 23 C 9.165357 7.597203 7.555394 7.514812 7.903344 24 C 8.293575 6.771880 6.533120 6.569728 6.831552 25 C 7.327777 5.581745 5.284432 5.209910 5.523928 26 C 3.187209 2.502791 1.520213 2.534748 3.001528 27 C 3.555854 3.558565 2.529320 3.631782 3.688249 28 C 4.184575 4.691411 3.804238 4.784253 4.697961 29 C 4.495113 5.048623 4.346950 5.135722 5.138530 30 C 4.203073 4.366668 3.844396 4.425732 4.666688 31 C 3.554316 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157680 6.595072 7.551895 33 H 1.080665 2.847930 3.525237 4.801866 5.820937 34 H 4.360275 2.662464 1.921360 2.473356 3.050393 35 H 4.864630 2.745434 2.170177 1.093068 2.158276 36 H 8.080591 5.685866 5.840307 4.953290 5.697773 37 H 8.532666 6.468049 6.753798 6.299239 7.052737 38 H 9.994892 8.253508 8.483005 8.258007 8.858138 39 H 8.549762 7.241472 6.880626 7.045291 7.165101 40 H 6.793962 5.116294 4.578752 4.582249 4.736427 41 H 3.860269 3.802170 2.722792 3.875183 3.838266 42 H 5.319199 6.093754 5.431267 6.189510 6.109924 43 H 4.867434 5.049419 4.694513 5.099547 5.380121 44 H 2.728888 1.090528 2.193459 2.812003 4.226497 45 H 3.310097 1.091126 2.181744 2.752678 4.187709 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715872 10.202886 6.705507 27 C 4.868910 7.214644 6.516518 10.420476 7.309295 28 C 6.129235 8.515844 7.875813 11.752680 8.693909 29 C 6.577103 8.976994 8.524247 12.810470 9.495459 30 C 5.864676 8.201588 7.933836 12.642359 9.045035 31 C 4.513857 6.829843 6.574512 11.406907 7.713147 32 H 6.755931 7.922127 7.025839 8.792075 7.098705 33 H 5.677230 7.564806 7.155649 11.189733 8.006913 34 H 2.414119 4.133193 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746921 2.727942 4.584454 2.163159 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648543 6.840815 42 H 7.644918 10.048519 9.604235 13.825680 10.568111 43 H 6.509880 8.765171 8.638858 13.542563 9.826035 44 H 3.360270 5.081040 4.953762 9.799816 6.063669 45 H 2.558334 3.871802 3.485470 8.044569 4.414994 46 H 2.756293 4.798088 4.169255 8.518663 5.050782 47 H 2.703063 4.532836 4.421248 9.433387 5.597162 48 H 3.435157 5.726934 5.397136 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968316 9.000097 8.949855 7.850088 6.650119 27 C 8.627752 9.521522 9.269803 8.058636 6.990208 28 C 10.014051 10.905865 10.628787 9.396875 8.355501 29 C 10.780571 11.773512 11.623183 10.445101 9.320355 30 C 10.267467 11.363727 11.377371 10.291974 9.074165 31 C 8.911809 10.034683 10.111073 9.076992 7.824280 32 H 7.857767 8.289009 8.012320 7.262525 6.775612 33 H 9.011315 9.968473 10.027297 9.136157 8.088018 34 H 5.030852 5.921354 5.768618 4.661692 3.471563 35 H 6.797868 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175353 8.952802 8.569353 7.307109 6.342389 42 H 11.859161 12.839657 12.659854 11.461977 10.360767 43 H 11.003046 12.152181 12.248666 11.208361 9.956996 44 H 7.009275 8.164468 8.485026 7.726631 6.497984 45 H 5.333816 6.431472 6.739752 6.042062 4.861269 46 H 6.415249 7.394215 7.256328 6.089871 4.862524 47 H 6.811410 7.960730 8.092714 7.110434 5.798616 48 H 7.818391 8.910810 8.889418 7.764966 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510030 5.415687 6.192589 6.978558 7.052512 33 H 3.027604 3.504098 3.871762 3.856793 3.417809 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761654 4.047871 5.008920 5.062019 4.101706 36 H 7.271860 8.290301 9.587221 10.018907 9.199187 37 H 8.272504 9.073956 10.447293 11.099695 10.461639 38 H 9.975712 10.540553 11.925866 12.764768 12.310681 39 H 8.076078 8.098261 9.380642 10.521389 10.511073 40 H 5.840836 6.068433 7.411616 8.423080 8.265741 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958907 4.029717 45 H 3.453155 4.465321 5.684105 6.108457 5.413439 46 H 3.330104 3.685632 4.786432 5.491666 5.258169 47 H 4.009354 4.749060 5.679861 6.002818 5.434002 48 H 2.665142 3.207541 3.967092 4.283922 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367509 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428419 4.980529 4.932081 0.000000 35 H 2.821925 7.100081 4.716075 3.479358 0.000000 36 H 7.828976 8.726831 8.489367 5.173017 5.219205 37 H 9.082146 8.318476 9.186216 5.559780 6.815246 38 H 10.966874 9.037749 10.805002 6.943636 8.936748 39 H 9.374891 7.315592 9.416677 4.961793 8.060792 40 H 7.074121 6.428901 7.512070 2.703580 5.604222 41 H 3.371227 5.059695 4.087947 3.175955 4.531263 42 H 3.392060 7.736261 4.618906 6.934166 6.071242 43 H 2.137743 7.857254 3.943004 6.552919 4.572525 44 H 2.796421 5.163137 2.685931 3.641471 2.566121 45 H 4.096027 4.612438 3.793749 2.552435 3.055010 46 H 4.260370 7.308494 6.156624 2.616859 3.063773 47 H 4.433686 8.528814 6.746335 3.864070 2.517577 48 H 3.080084 7.765528 5.621139 3.718299 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324867 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304076 4.963808 4.307660 0.000000 40 H 4.757205 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732882 9.992853 7.244894 5.378717 42 H 11.087039 12.184222 13.835385 11.496062 9.443882 43 H 9.714280 11.113981 13.068407 11.479264 9.188696 44 H 5.967050 7.011940 8.965515 8.253118 6.074405 45 H 4.770648 5.427633 7.243605 6.626994 4.574445 46 H 5.814309 6.861339 8.425342 6.309385 3.968383 47 H 5.432831 7.012116 8.900825 7.515792 5.117382 48 H 6.732153 8.111852 9.907824 8.018695 5.635105 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955475 4.508712 0.000000 45 H 4.539956 7.164072 6.067123 1.773242 0.000000 46 H 3.523946 6.455650 6.093237 4.759039 4.400001 47 H 4.917066 6.926139 6.014924 4.912514 4.844433 48 H 3.562905 5.188876 4.586885 4.420659 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970294142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426259780 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000004 -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 3.55D-15 for 2259. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2259. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3323 637. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000182 -0.000003043 -0.000001872 2 9 -0.000000495 -0.000001552 -0.000000933 3 9 0.000002157 0.000002699 0.000001302 4 8 0.000000624 0.000000816 0.000000277 5 7 -0.000002135 0.000000781 0.000000753 6 7 -0.000002074 0.000001319 0.000001469 7 7 -0.000002920 0.000002112 0.000001962 8 7 0.000000419 -0.000000945 -0.000000664 9 7 0.000000060 0.000001899 0.000001156 10 6 -0.000002720 0.000002346 0.000001946 11 6 -0.000002265 0.000001242 0.000001212 12 6 -0.000001477 -0.000000461 0.000000023 13 6 0.000000190 -0.000000141 -0.000000112 14 6 0.000000767 -0.000001317 -0.000000948 15 6 0.000002304 -0.000001060 -0.000001121 16 6 0.000000306 -0.000001615 -0.000001160 17 6 -0.000000394 -0.000002558 -0.000001627 18 6 -0.000000011 -0.000001421 -0.000000813 19 6 0.000000207 0.000001255 0.000000927 20 6 0.000000015 -0.000000710 -0.000000431 21 6 -0.000000722 -0.000001093 -0.000000650 22 6 -0.000000679 -0.000000458 -0.000000159 23 6 -0.000000032 0.000000670 0.000000390 24 6 0.000000776 0.000001044 0.000000464 25 6 0.000000735 0.000000364 0.000000091 26 6 0.000000522 0.000000211 0.000000065 27 6 0.000001266 0.000001290 0.000000542 28 6 0.000001394 0.000001662 0.000000817 29 6 0.000001170 0.000000925 0.000000368 30 6 0.000000519 -0.000000166 -0.000000215 31 6 0.000000089 -0.000000457 -0.000000369 32 1 -0.000003017 0.000003031 0.000002525 33 1 -0.000002279 0.000000718 0.000000940 34 1 0.000000542 0.000000415 0.000000236 35 1 0.000000354 -0.000001962 -0.000001337 36 1 -0.000000680 -0.000003189 -0.000001907 37 1 -0.000001308 -0.000001940 -0.000000994 38 1 -0.000001245 -0.000000763 -0.000000237 39 1 0.000001365 0.000001868 0.000000954 40 1 0.000001316 0.000000680 0.000000172 41 1 0.000001459 0.000001880 0.000000930 42 1 0.000001380 0.000001223 0.000000533 43 1 0.000000166 -0.000000753 -0.000000508 44 1 -0.000001837 -0.000001010 -0.000000309 45 1 -0.000001695 -0.000000603 -0.000000032 46 1 0.000002724 -0.000000410 -0.000000790 47 1 0.000002731 -0.000001910 -0.000001758 48 1 0.000002608 -0.000000916 -0.000001108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003189 RMS 0.000001352 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 0.000000032 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 17 89 DE= -1.27D-11 DEPred=-3.40D-12 R= 3.75D+00 Trust test= 3.75D+00 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00255 0.00296 0.00353 0.00482 0.00693 Eigenvalues --- 0.00878 0.00964 0.01492 0.01598 0.01656 Eigenvalues --- 0.01813 0.01900 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02284 0.02293 0.02442 Eigenvalues --- 0.02492 0.02581 0.03208 0.03580 0.04699 Eigenvalues --- 0.04823 0.04899 0.05229 0.05529 0.05558 Eigenvalues --- 0.05638 0.06051 0.06460 0.06713 0.07234 Eigenvalues --- 0.07364 0.08457 0.08484 0.09378 0.12676 Eigenvalues --- 0.15158 0.15642 0.15781 0.15897 0.15988 Eigenvalues --- 0.15999 0.16001 0.16003 0.16008 0.16016 Eigenvalues --- 0.16032 0.16098 0.16150 0.17060 0.18422 Eigenvalues --- 0.19300 0.20619 0.21161 0.22008 0.22110 Eigenvalues --- 0.22654 0.22965 0.23430 0.23690 0.23961 Eigenvalues --- 0.24383 0.24747 0.24912 0.24969 0.25060 Eigenvalues --- 0.25228 0.25598 0.25788 0.25959 0.27544 Eigenvalues --- 0.27983 0.29515 0.29756 0.30247 0.30558 Eigenvalues --- 0.31832 0.33554 0.34392 0.34468 0.34562 Eigenvalues --- 0.34617 0.34767 0.34905 0.34976 0.35302 Eigenvalues --- 0.35364 0.35387 0.35411 0.35431 0.35451 Eigenvalues --- 0.35679 0.35925 0.35996 0.36593 0.37065 Eigenvalues --- 0.41127 0.41460 0.42171 0.42278 0.42347 Eigenvalues --- 0.42871 0.43741 0.45380 0.46197 0.46572 Eigenvalues --- 0.46844 0.46909 0.47170 0.47299 0.47757 Eigenvalues --- 0.48028 0.48300 0.49627 0.50314 0.52249 Eigenvalues --- 0.52946 0.54139 0.54628 0.55994 0.59353 Eigenvalues --- 0.63914 0.67608 1.25953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.68185988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54752601D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 -0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 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0.00000 0.00000 3.14020 D85 0.00686 -0.00000 0.00000 0.00000 0.00000 0.00686 D86 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D87 -3.11517 0.00000 0.00000 0.00000 0.00000 -3.11517 D88 0.01639 0.00000 0.00000 0.00000 0.00000 0.01639 D89 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D90 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D91 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D94 0.00359 0.00000 0.00000 0.00000 0.00000 0.00359 D95 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D96 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13286 0.00000 0.00000 -0.00000 -0.00000 -3.13286 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.10343 0.00000 0.00000 0.00000 0.00000 -3.10343 D102 0.03222 0.00000 0.00000 0.00000 0.00000 0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 -0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000017 0.000004 NO Predicted change in Energy=-6.319812D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995617 7.983396 6.705350 2 9 0 -2.015820 10.796385 2.824370 3 9 0 2.461921 9.478503 0.052749 4 8 0 1.049064 8.394233 4.505522 5 7 0 1.083580 11.158343 5.096596 6 7 0 2.107076 10.873412 5.928117 7 7 0 2.704417 12.485611 4.457000 8 7 0 -0.529293 7.361545 6.476196 9 7 0 3.815240 4.266420 11.913516 10 6 0 3.051365 11.696200 5.506316 11 6 0 1.457775 12.111899 4.225241 12 6 0 -0.144641 10.403712 5.144057 13 6 0 -0.084434 9.167516 4.203925 14 6 0 -1.387739 8.321465 4.371863 15 6 0 -1.376293 7.099203 3.446651 16 6 0 -1.519537 7.873710 5.799364 17 6 0 -2.201483 7.296358 8.061293 18 6 0 -0.888085 7.035865 7.764224 19 6 0 3.016497 4.738409 11.211702 20 6 0 0.111993 6.451373 8.664039 21 6 0 -0.089768 6.418190 10.052230 22 6 0 0.857434 5.854176 10.892030 23 6 0 2.034937 5.317647 10.349718 24 6 0 2.252403 5.352659 8.964997 25 6 0 1.295646 5.915971 8.134337 26 6 0 0.061841 9.644872 2.768034 27 6 0 1.202558 9.324517 2.032183 28 6 0 1.349019 9.801980 0.737674 29 6 0 0.392155 10.601097 0.127936 30 6 0 -0.751292 10.927086 0.851524 31 6 0 -0.895472 10.448475 2.144773 32 1 0 4.023666 11.731614 5.978904 33 1 0 0.798727 12.498506 3.461025 34 1 0 0.851651 7.943409 5.351502 35 1 0 -2.242821 8.955942 4.124737 36 1 0 -2.739595 7.103873 8.978927 37 1 0 -0.985767 6.852628 10.484252 38 1 0 0.697631 5.833822 11.965116 39 1 0 3.164654 4.936622 8.549744 40 1 0 1.455231 5.938307 7.061678 41 1 0 1.971928 8.707473 2.479590 42 1 0 0.541103 10.957481 -0.885613 43 1 0 -1.532115 11.548534 0.425907 44 1 0 -0.974365 11.057405 4.872955 45 1 0 -0.277739 10.078345 6.177003 46 1 0 -0.497666 6.482881 3.650290 47 1 0 -2.273073 6.493705 3.600654 48 1 0 -1.346253 7.412242 2.399758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892332 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622497 4.241476 4.795727 0.000000 5 N 5.413708 3.860092 5.492002 2.826812 0.000000 6 N 5.915553 5.161149 6.049102 3.047868 1.349132 7 N 7.603644 5.272533 5.338439 4.413834 2.190396 8 N 2.553814 5.229122 7.395238 2.727859 4.349751 9 N 9.344982 12.619599 13.025939 8.920143 10.071294 10 C 7.196429 5.803350 5.916673 3.989209 2.080706 11 C 6.559587 3.969746 5.035154 3.750553 1.344824 12 C 4.052608 3.006069 5.794100 2.422946 1.442306 13 C 4.016747 2.878652 4.879846 1.404900 2.474774 14 C 2.853897 2.985707 5.900285 2.441551 3.831519 15 C 3.744747 3.803339 5.649029 2.946297 5.024929 16 C 1.735412 4.199871 7.172932 2.922787 4.249578 17 C 1.715008 6.301589 9.520812 4.941143 5.873329 18 C 2.541795 6.309949 8.755334 4.027015 5.291363 19 C 8.184294 11.505243 12.136650 7.887248 9.074482 20 C 3.980050 7.583432 9.425497 4.684663 5.985498 21 C 4.700578 8.667192 10.764118 5.997303 6.957305 22 C 6.075184 9.887778 11.541236 6.875761 7.859541 23 C 6.759742 10.151653 11.114073 6.677720 7.912906 24 C 6.290349 9.249820 9.823169 5.530471 7.073657 25 C 4.973047 7.935994 8.908641 4.401236 6.062615 26 C 5.254618 2.376096 3.627787 2.357450 2.959180 27 C 6.423533 3.626557 2.351142 2.646959 3.573192 28 C 7.602386 4.082313 1.346221 4.033411 4.572787 29 C 7.848040 3.620391 2.355802 4.946214 5.047393 30 C 6.926008 2.346963 3.614024 4.796700 4.630430 31 C 5.593397 1.355755 4.073021 3.684327 3.624061 32 H 7.990444 6.877582 6.529538 4.707146 3.122692 33 H 6.731190 3.350257 4.847987 4.242488 2.133606 34 H 4.078723 4.769513 5.746848 0.978721 3.233352 35 H 2.858691 2.264887 6.244098 3.361105 4.106096 36 H 2.451175 7.213672 10.600532 6.002526 6.791751 37 H 4.426989 8.676866 11.295929 6.500945 7.200570 38 H 6.776864 10.749097 12.581769 7.894603 8.699198 39 H 7.115726 9.692989 9.660303 5.725952 7.413832 40 H 4.911151 7.321468 7.916533 3.567979 5.590030 41 H 6.561847 4.514926 2.593094 2.248154 3.693866 42 H 8.886860 4.508634 2.599507 5.991043 6.010112 43 H 7.367731 2.559751 4.514045 5.766746 5.367444 44 H 4.110069 2.312890 6.126612 3.364782 2.072521 45 H 3.472005 3.844041 6.735877 2.718545 2.046183 46 H 4.221931 4.646854 5.538520 2.603279 5.143159 47 H 3.518578 4.379709 6.626976 3.932860 5.938334 48 H 4.645939 3.475779 4.927481 3.337078 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425387 6.386712 0.000000 9 N 9.077179 11.152967 7.617035 0.000000 10 C 1.321581 1.358163 5.705349 9.840597 0.000000 11 C 2.203459 1.321926 5.619707 11.234713 2.086501 12 C 2.430144 3.594924 3.343252 9.958544 3.466441 13 C 3.268889 4.341830 2.936435 9.933076 4.233639 14 C 4.598706 5.838930 2.467103 10.019527 5.690471 15 C 5.704050 6.832744 3.156640 10.327849 6.706620 16 C 4.708196 6.396355 1.304223 8.880048 5.965773 17 C 5.992448 7.999195 2.304994 7.760226 7.312928 18 C 5.202793 7.317345 1.376159 6.856218 6.506622 19 C 8.147489 10.283119 6.471359 1.163318 8.997972 20 C 5.569565 7.799478 2.454855 5.389542 6.791121 21 C 6.456271 8.713648 3.724394 4.831521 7.641298 22 C 7.169014 9.423210 4.867726 3.508992 8.243087 23 C 7.100865 9.303334 5.075132 2.592301 8.073264 24 C 6.302576 8.450169 4.238819 3.509436 7.269203 25 C 5.486533 7.659478 2.858237 4.832346 6.587874 26 C 3.959599 4.231503 4.394711 11.254137 4.543500 27 C 4.289001 4.257679 5.157695 11.403999 4.594841 28 C 5.353813 4.782506 6.512635 12.713147 5.406107 29 C 6.054520 5.257256 7.186388 13.811066 6.098985 30 C 5.826230 5.231671 6.663281 13.696181 6.059607 31 C 4.848666 4.738725 5.331458 12.483467 5.332383 32 H 2.100572 2.150609 6.330421 9.538982 1.081648 33 H 3.230984 2.150299 6.102726 12.178309 3.146632 34 H 3.239367 4.986429 1.873636 8.084748 4.352717 35 H 5.084337 6.086389 3.317777 10.925054 6.119328 36 H 6.856171 8.890905 3.348953 7.721970 8.166009 37 H 6.818412 9.037462 4.065940 5.637459 8.033583 38 H 7.989328 10.229628 5.828166 3.489829 9.034580 39 H 6.575475 8.599396 4.881096 3.491045 7.413986 40 H 5.105401 7.156256 2.511320 5.648468 6.174149 41 H 4.074543 4.326780 4.903110 10.588660 4.388479 42 H 6.991870 5.963105 8.262732 14.809050 6.906799 43 H 6.631276 5.922502 7.425802 14.614670 6.844023 44 H 3.262285 3.968152 4.053129 10.891616 4.125010 45 H 2.526148 4.200785 2.744776 9.134470 3.761677 46 H 5.590165 6.851050 2.959527 9.580959 6.574127 47 H 6.616995 7.836560 3.473134 10.541918 7.684214 48 H 6.029469 6.810231 4.157805 11.271593 6.880555 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810789 3.913814 2.553485 1.532995 0.000000 16 C 5.413363 2.953079 2.505770 1.501871 2.481056 17 C 7.162046 4.732495 4.781466 3.914705 4.691985 18 C 6.617672 4.331326 4.226762 3.662040 4.345549 19 C 10.276605 8.882836 8.851084 8.889262 9.228540 20 C 7.318170 5.298784 5.225766 4.916219 5.464047 21 C 8.292588 6.322781 6.462313 6.129743 6.764066 22 C 9.163274 7.398759 7.523037 7.323994 7.872311 23 C 9.165380 7.597205 7.555395 7.514811 7.903338 24 C 8.293615 6.771893 6.533126 6.569728 6.831543 25 C 7.327813 5.581758 5.284439 5.209911 5.523920 26 C 3.187211 2.502790 1.520213 2.534749 3.001529 27 C 3.555860 3.558563 2.529320 3.631784 3.688254 28 C 4.184576 4.691408 3.804238 4.784255 4.697966 29 C 4.495106 5.048621 4.346950 5.135724 5.138535 30 C 4.203062 4.366668 3.844396 4.425733 4.666691 31 C 3.554307 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157676 6.595074 7.551893 33 H 1.080665 2.847929 3.525247 4.801868 5.820944 34 H 4.360294 2.662466 1.921360 2.473355 3.050389 35 H 4.864626 2.745435 2.170178 1.093068 2.158276 36 H 8.080580 5.685855 5.840303 4.953290 5.697779 37 H 8.532646 6.468027 6.753785 6.299235 7.052739 38 H 9.994886 8.253494 8.482996 8.258004 8.858137 39 H 8.549817 7.241493 6.880638 7.045292 7.165089 40 H 6.794014 5.116317 4.578767 4.582251 4.736414 41 H 3.860281 3.802168 2.722791 3.875185 3.838270 42 H 5.319191 6.093753 5.431267 6.189512 6.109929 43 H 4.867419 5.049420 4.694513 5.099548 5.380123 44 H 2.728882 1.090528 2.193458 2.811999 4.226494 45 H 3.310095 1.091126 2.181745 2.752682 4.187711 46 H 5.986666 4.210569 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971913 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217454 5.715872 10.202886 6.705506 27 C 4.868911 7.214644 6.516518 10.420476 7.309295 28 C 6.129237 8.515844 7.875813 11.752680 8.693909 29 C 6.577104 8.976993 8.524247 12.810470 9.495459 30 C 5.864677 8.201586 7.933835 12.642360 9.045035 31 C 4.513857 6.829840 6.574511 11.406908 7.713146 32 H 6.755942 7.922140 7.025861 8.792126 7.098737 33 H 5.677228 7.564791 7.155649 11.189755 8.006920 34 H 2.414119 4.133191 3.109911 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824488 2.746924 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409026 39 H 6.175170 5.882377 4.631258 2.673436 3.409732 40 H 3.766758 4.026796 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648543 6.840815 42 H 7.644919 10.048518 9.604235 13.825681 10.568111 43 H 6.509880 8.765168 8.638857 13.542564 9.826034 44 H 3.360261 5.081023 4.953753 9.799816 6.063664 45 H 2.558336 3.871794 3.485466 8.044570 4.414993 46 H 2.756293 4.798092 4.169254 8.518654 5.050778 47 H 2.703065 4.532844 4.421249 9.433380 5.597160 48 H 3.435157 5.726938 5.397136 10.189864 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968310 9.000091 8.949855 7.850095 6.650126 27 C 8.627745 9.521515 9.269803 8.058643 6.990216 28 C 10.014044 10.905858 10.628787 9.396882 8.355509 29 C 10.780564 11.773507 11.623184 10.445107 9.320362 30 C 10.267461 11.363722 11.377371 10.291981 9.074172 31 C 8.911802 10.034678 10.111074 9.076999 7.824287 32 H 7.857785 8.289035 8.012367 7.262588 6.775668 33 H 9.011307 9.968471 10.027315 9.136192 8.088049 34 H 5.030846 5.921350 5.768618 4.661699 3.471571 35 H 6.797867 8.064043 8.383722 7.524547 6.151347 36 H 2.940021 4.261493 5.278809 5.290272 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175346 8.952795 8.569352 7.307116 6.342397 42 H 11.859155 12.839651 12.659854 11.461984 10.360774 43 H 11.003040 12.152176 12.248667 11.208367 9.957002 44 H 7.009259 8.164456 8.485025 7.726640 6.497992 45 H 5.333802 6.431462 6.739752 6.042072 4.861281 46 H 6.415247 7.394211 7.256320 6.089860 4.862513 47 H 6.811413 7.960730 8.092708 7.110421 5.798604 48 H 7.818389 8.910807 8.889411 7.764957 6.488748 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510012 5.415659 6.192553 6.978521 7.052483 33 H 3.027617 3.504123 3.871784 3.856804 3.417809 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761654 4.047872 5.008921 5.062020 4.101706 36 H 7.271857 8.290300 9.587220 10.018905 9.199184 37 H 8.272491 9.073944 10.447281 11.099683 10.461627 38 H 9.975703 10.540544 11.925856 12.764759 12.310673 39 H 8.076090 8.098274 9.380654 10.521401 10.511084 40 H 5.840850 6.068449 7.411631 8.423094 8.265753 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906603 4.958910 4.029721 45 H 3.453155 4.465318 5.684102 6.108456 5.413441 46 H 3.330106 3.685638 4.786439 5.491672 5.258173 47 H 4.009355 4.749064 5.679867 6.002822 5.434004 48 H 2.665143 3.207545 3.967097 4.283927 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367489 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428420 4.980542 4.932100 0.000000 35 H 2.821925 7.100081 4.716067 3.479358 0.000000 36 H 7.828972 8.726844 8.489348 5.173015 5.219205 37 H 9.082134 8.318478 9.186189 5.559769 6.815243 38 H 10.966865 9.037765 10.804990 6.943629 8.936747 39 H 9.374902 7.315670 9.416728 4.961805 8.060794 40 H 7.074134 6.428970 7.512118 2.703599 5.604225 41 H 3.371227 5.059669 4.087976 3.175955 4.531264 42 H 3.392060 7.736221 4.618916 6.934166 6.071243 43 H 2.137743 7.857226 3.942995 6.552919 4.572524 44 H 2.796425 5.163138 2.685921 3.641471 2.566117 45 H 4.096030 4.612443 3.793745 2.552435 3.055017 46 H 4.260372 7.308494 6.156639 2.616853 3.063772 47 H 4.433687 8.528814 6.746339 3.864066 2.517576 48 H 3.080086 7.765519 5.621148 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727036 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757200 4.302147 4.962720 2.477870 0.000000 41 H 8.186046 8.732870 9.992843 7.244907 5.378734 42 H 11.087038 12.184209 13.835375 11.496074 9.443895 43 H 9.714276 11.113970 13.068399 11.479275 9.188707 44 H 5.967031 7.011913 8.965497 8.253135 6.074422 45 H 4.770638 5.427609 7.243589 6.627012 4.574467 46 H 5.814314 6.861340 8.425340 6.309370 3.968367 47 H 5.432842 7.012125 8.900829 7.515775 5.117363 48 H 6.732158 8.111853 9.907823 8.018684 5.635095 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955479 4.508717 0.000000 45 H 4.539951 7.164071 6.067126 1.773242 0.000000 46 H 3.523952 6.455656 6.093240 4.759036 4.400001 47 H 4.917070 6.926144 6.014926 4.912509 4.844437 48 H 3.562908 5.188881 4.586889 4.420658 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969859659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425825129 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000007 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 3.77D-15 for 1855. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2988 2517. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1855. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1151. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000272 -0.000003011 -0.000001907 2 9 -0.000000460 -0.000001558 -0.000000885 3 9 0.000002154 0.000002680 0.000001298 4 8 0.000000661 0.000000710 0.000000443 5 7 -0.000001983 0.000000818 0.000000832 6 7 -0.000002282 0.000001488 0.000001340 7 7 -0.000002825 0.000002263 0.000001828 8 7 0.000000404 -0.000000833 -0.000000692 9 7 0.000000140 0.000001860 0.000001220 10 6 -0.000002724 0.000002152 0.000002141 11 6 -0.000002457 0.000001011 0.000001185 12 6 -0.000001381 -0.000000314 0.000000041 13 6 0.000000031 -0.000000132 -0.000000149 14 6 0.000000787 -0.000001230 -0.000000992 15 6 0.000002290 -0.000001146 -0.000001188 16 6 0.000000452 -0.000001678 -0.000001079 17 6 -0.000000336 -0.000002592 -0.000001587 18 6 0.000000036 -0.000001442 -0.000000916 19 6 -0.000000089 0.000001415 0.000000699 20 6 0.000000006 -0.000000709 -0.000000531 21 6 -0.000000689 -0.000001157 -0.000000533 22 6 -0.000000648 -0.000000482 -0.000000175 23 6 0.000000141 0.000000595 0.000000414 24 6 0.000000777 0.000001050 0.000000619 25 6 0.000000769 0.000000387 0.000000113 26 6 0.000000515 0.000000196 0.000000010 27 6 0.000001133 0.000001304 0.000000660 28 6 0.000001475 0.000001648 0.000000766 29 6 0.000001152 0.000000927 0.000000355 30 6 0.000000432 -0.000000151 -0.000000157 31 6 0.000000199 -0.000000519 -0.000000325 32 1 -0.000002961 0.000003058 0.000002556 33 1 -0.000002246 0.000000729 0.000000922 34 1 0.000000570 0.000000477 0.000000151 35 1 0.000000365 -0.000001960 -0.000001321 36 1 -0.000000745 -0.000003184 -0.000001900 37 1 -0.000001331 -0.000001970 -0.000000986 38 1 -0.000001274 -0.000000779 -0.000000270 39 1 0.000001350 0.000001915 0.000000939 40 1 0.000001332 0.000000691 0.000000188 41 1 0.000001463 0.000001883 0.000000909 42 1 0.000001388 0.000001228 0.000000504 43 1 0.000000176 -0.000000744 -0.000000518 44 1 -0.000001832 -0.000001006 -0.000000274 45 1 -0.000001703 -0.000000664 -0.000000117 46 1 0.000002708 -0.000000402 -0.000000790 47 1 0.000002730 -0.000001900 -0.000001751 48 1 0.000002603 -0.000000921 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003184 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000038 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 17 90 DE= 9.09D-13 DEPred=-6.32D-12 R=-1.44D-01 Trust test=-1.44D-01 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00230 0.00289 0.00344 0.00450 0.00758 Eigenvalues --- 0.00869 0.00963 0.01487 0.01602 0.01657 Eigenvalues --- 0.01813 0.01899 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02155 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02237 0.02242 0.02289 0.02292 0.02448 Eigenvalues --- 0.02491 0.02561 0.03207 0.03581 0.04698 Eigenvalues --- 0.04821 0.04895 0.05232 0.05534 0.05568 Eigenvalues --- 0.05638 0.06057 0.06453 0.06730 0.07314 Eigenvalues --- 0.07383 0.08463 0.08482 0.09380 0.12699 Eigenvalues --- 0.15254 0.15680 0.15783 0.15898 0.15987 Eigenvalues --- 0.15998 0.16001 0.16003 0.16009 0.16017 Eigenvalues --- 0.16035 0.16093 0.16158 0.17113 0.18434 Eigenvalues --- 0.19403 0.20553 0.21194 0.22015 0.22087 Eigenvalues --- 0.22639 0.22964 0.23433 0.23698 0.23965 Eigenvalues --- 0.24378 0.24744 0.24915 0.24969 0.25060 Eigenvalues --- 0.25228 0.25607 0.25788 0.25964 0.27486 Eigenvalues --- 0.27990 0.29517 0.29748 0.30237 0.30568 Eigenvalues --- 0.31900 0.33549 0.34398 0.34469 0.34577 Eigenvalues --- 0.34616 0.34763 0.34910 0.34982 0.35304 Eigenvalues --- 0.35364 0.35387 0.35417 0.35429 0.35452 Eigenvalues --- 0.35679 0.35924 0.35995 0.36588 0.37084 Eigenvalues --- 0.41009 0.41485 0.42223 0.42245 0.42380 Eigenvalues --- 0.42880 0.43742 0.45379 0.46308 0.46590 Eigenvalues --- 0.46868 0.47012 0.47179 0.47322 0.47764 Eigenvalues --- 0.48029 0.48354 0.49622 0.50358 0.52235 Eigenvalues --- 0.52962 0.54140 0.54637 0.56007 0.59471 Eigenvalues --- 0.63997 0.67620 1.25910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.08070082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29949953D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 -0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90214 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 -0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 -0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 -0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 -0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00001 -0.00001 3.14068 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D9 3.06121 -0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05365 0.00000 0.00000 -0.00000 -0.00000 -3.05365 D13 0.09598 0.00000 0.00000 0.00000 0.00000 0.09598 D14 -1.55612 -0.00000 0.00000 -0.00002 -0.00002 -1.55614 D15 2.58756 -0.00000 0.00000 -0.00003 -0.00003 2.58754 D16 0.53857 -0.00000 0.00000 -0.00003 -0.00003 0.53854 D17 1.47769 -0.00000 0.00000 -0.00002 -0.00002 1.47767 D18 -0.66181 -0.00000 0.00000 -0.00003 -0.00003 -0.66184 D19 -2.71080 -0.00000 0.00000 -0.00003 -0.00003 -2.71083 D20 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00877 D27 3.13441 0.00000 0.00000 0.00001 0.00001 3.13442 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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-0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000028 0.000004 NO Predicted change in Energy=-1.427054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995623 7.983380 6.705344 2 9 0 -2.015819 10.796400 2.824376 3 9 0 2.461896 9.478481 0.052730 4 8 0 1.049061 8.394236 4.505518 5 7 0 1.083592 11.158334 5.096603 6 7 0 2.107068 10.873407 5.928149 7 7 0 2.704457 12.485572 4.457015 8 7 0 -0.529292 7.361556 6.476197 9 7 0 3.815250 4.266447 11.913521 10 6 0 3.051375 11.696176 5.506352 11 6 0 1.457816 12.111870 4.225237 12 6 0 -0.144638 10.403718 5.144055 13 6 0 -0.084436 9.167521 4.203922 14 6 0 -1.387743 8.321473 4.371863 15 6 0 -1.376303 7.099212 3.446649 16 6 0 -1.519538 7.873715 5.799364 17 6 0 -2.201488 7.296341 8.061286 18 6 0 -0.888086 7.035864 7.764221 19 6 0 3.016505 4.738432 11.211705 20 6 0 0.111994 6.451377 8.664037 21 6 0 -0.089784 6.418160 10.052225 22 6 0 0.857419 5.854152 10.892026 23 6 0 2.034944 5.317664 10.349719 24 6 0 2.252427 5.352710 8.965002 25 6 0 1.295668 5.916015 8.134340 26 6 0 0.061834 9.644874 2.768030 27 6 0 1.202545 9.324509 2.032173 28 6 0 1.349001 9.801968 0.737662 29 6 0 0.392138 10.601091 0.127928 30 6 0 -0.751302 10.927090 0.851521 31 6 0 -0.895477 10.448482 2.144773 32 1 0 4.023666 11.731587 5.978959 33 1 0 0.798787 12.498471 3.461001 34 1 0 0.851649 7.943417 5.351499 35 1 0 -2.242824 8.955953 4.124741 36 1 0 -2.739603 7.103847 8.978916 37 1 0 -0.985800 6.852566 10.484244 38 1 0 0.697602 5.833771 11.965110 39 1 0 3.164694 4.936704 8.549753 40 1 0 1.455267 5.938376 7.061685 41 1 0 1.971913 8.707461 2.479576 42 1 0 0.541083 10.957471 -0.885623 43 1 0 -1.532123 11.548542 0.425908 44 1 0 -0.974355 11.057419 4.872950 45 1 0 -0.277744 10.078349 6.176999 46 1 0 -0.497677 6.482888 3.650283 47 1 0 -2.273084 6.493716 3.600656 48 1 0 -1.346268 7.412252 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892342 0.000000 3 F 8.733677 5.428523 0.000000 4 O 4.622501 4.241476 4.795728 0.000000 5 N 5.413722 3.860099 5.492020 2.826802 0.000000 6 N 5.915552 5.161157 6.049155 3.047876 1.349132 7 N 7.603659 5.272553 5.338460 4.413810 2.190396 8 N 2.553814 5.229122 7.395235 2.727857 4.349736 9 N 9.344982 12.619596 13.025944 8.920144 10.071268 10 C 7.196431 5.803365 5.916726 3.989202 2.080706 11 C 6.559610 3.969763 5.035149 3.750525 1.344824 12 C 4.052626 3.006065 5.794106 2.422945 1.442306 13 C 4.016754 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985709 5.900279 2.441551 3.831517 15 C 3.744735 3.803341 5.649016 2.946300 5.024929 16 C 1.735412 4.199873 7.172928 2.922787 4.249575 17 C 1.715008 6.301596 9.520811 4.941146 5.873337 18 C 2.541795 6.309951 8.755333 4.027017 5.291358 19 C 8.184294 11.505240 12.136655 7.887249 9.074457 20 C 3.980050 7.583433 9.425497 4.684664 5.985485 21 C 4.700577 8.667202 10.764132 5.997317 6.957316 22 C 6.075184 9.887785 11.541250 6.875773 7.859544 23 C 6.759743 10.151651 11.114076 6.677721 7.912884 24 C 6.290351 9.249810 9.823160 5.530459 7.073611 25 C 4.973049 7.935983 8.908630 4.401222 6.062569 26 C 5.254622 2.376095 3.627787 2.357451 2.959189 27 C 6.423533 3.626557 2.351141 2.646960 3.573205 28 C 7.602385 4.082314 1.346221 4.033412 4.572804 29 C 7.848041 3.620392 2.355802 4.946215 5.047411 30 C 6.926012 2.346963 3.614025 4.796701 4.630446 31 C 5.593403 1.355755 4.073021 3.684327 3.624073 32 H 7.990439 6.877598 6.529610 4.707145 3.122692 33 H 6.731223 3.350275 4.847945 4.242451 2.133606 34 H 4.078725 4.769511 5.746849 0.978721 3.233336 35 H 2.858691 2.264890 6.244093 3.361105 4.106098 36 H 2.451174 7.213680 10.600532 6.002530 6.791763 37 H 4.426987 8.676886 11.295952 6.500968 7.200605 38 H 6.776862 10.749109 12.581790 7.894620 8.699216 39 H 7.115729 9.692971 9.660283 5.725930 7.413765 40 H 4.911156 7.321450 7.916508 3.567947 5.589960 41 H 6.561846 4.514926 2.593094 2.248156 3.693876 42 H 8.886860 4.508634 2.599507 5.991044 6.010132 43 H 7.367736 2.559751 4.514045 5.766747 5.367459 44 H 4.110098 2.312885 6.126613 3.364782 2.072522 45 H 3.472019 3.844032 6.735884 2.718547 2.046182 46 H 4.221921 4.646855 5.538505 2.603282 5.143156 47 H 3.518559 4.379713 6.626963 3.932862 5.938333 48 H 4.645928 3.475781 4.927468 3.337083 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425364 6.386687 0.000000 9 N 9.077140 11.152908 7.617036 0.000000 10 C 1.321581 1.358163 5.705322 9.840538 0.000000 11 C 2.203459 1.321926 5.619689 11.234673 2.086501 12 C 2.430143 3.594925 3.343249 9.958538 3.466440 13 C 3.268898 4.341825 2.936433 9.933076 4.233643 14 C 4.598706 5.838927 2.467104 10.019530 5.690470 15 C 5.704057 6.832739 3.156646 10.327860 6.706623 16 C 4.708186 6.396347 1.304223 8.880049 5.965761 17 C 5.992439 7.999199 2.304994 7.760226 7.312920 18 C 5.202773 7.317329 1.376160 6.856218 6.506599 19 C 8.147451 10.283064 6.471359 1.163318 8.997915 20 C 5.569537 7.799449 2.454856 5.389543 6.791086 21 C 6.456267 8.713647 3.724397 4.831520 7.641288 22 C 7.169004 9.423198 4.867729 3.508991 8.243068 23 C 7.100829 9.303286 5.075133 2.592300 8.073212 24 C 6.302516 8.450089 4.238818 3.509436 7.269123 25 C 5.486473 7.659406 2.858235 4.832346 6.587799 26 C 3.959625 4.231511 4.394710 11.254137 4.543523 27 C 4.289041 4.257689 5.157693 11.404002 4.594877 28 C 5.353859 4.782528 6.512633 12.713151 5.406155 29 C 6.054561 5.257288 7.186386 13.811068 6.099032 30 C 5.826261 5.231703 6.663280 13.696182 6.059645 31 C 4.848688 4.738747 5.331457 12.483467 5.332410 32 H 2.100572 2.150610 6.330390 9.538908 1.081648 33 H 3.230984 2.150299 6.102712 12.178274 3.146632 34 H 3.239359 4.986399 1.873634 8.084749 4.352697 35 H 5.084336 6.086395 3.317776 10.925054 6.119331 36 H 6.856164 8.890914 3.348954 7.721971 8.166003 37 H 6.818431 9.037491 4.065945 5.637457 8.033601 38 H 7.989332 10.229634 5.828169 3.489828 9.034577 39 H 6.575395 8.599287 4.881094 3.491046 7.413879 40 H 5.105319 7.156155 2.511317 5.648467 6.174049 41 H 4.074585 4.326778 4.903108 10.588664 4.388511 42 H 6.991914 5.963141 8.262729 14.809053 6.906851 43 H 6.631303 5.922538 7.425801 14.614669 6.844060 44 H 3.262280 3.968158 4.053132 10.891613 4.125010 45 H 2.526138 4.200784 2.744770 9.134467 3.761670 46 H 5.590173 6.851036 2.959535 9.580973 6.574126 47 H 6.616997 7.836556 3.473139 10.541929 7.684213 48 H 6.029484 6.810231 4.157811 11.271605 6.880567 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323881 1.554238 0.000000 14 C 4.741921 2.545060 1.562885 0.000000 15 C 5.810781 3.913815 2.553485 1.532995 0.000000 16 C 5.413360 2.953082 2.505770 1.501871 2.481056 17 C 7.162059 4.732511 4.781472 3.914705 4.691978 18 C 6.617666 4.331331 4.226765 3.662041 4.345549 19 C 10.276568 8.882831 8.851084 8.889264 9.228550 20 C 7.318153 5.298786 5.225767 4.916221 5.464051 21 C 8.292598 6.322801 6.462326 6.129748 6.764066 22 C 9.163274 7.398773 7.523047 7.323999 7.872314 23 C 9.165348 7.597202 7.555395 7.514813 7.903347 24 C 8.293554 6.771872 6.533116 6.569728 6.831557 25 C 7.327756 5.581736 5.284427 5.209910 5.523933 26 C 3.187206 2.502792 1.520213 2.534747 3.001527 27 C 3.555851 3.558567 2.529321 3.631779 3.688245 28 C 4.184575 4.691414 3.804239 4.784250 4.697956 29 C 4.495116 5.048625 4.346950 5.135720 5.138527 30 C 4.203078 4.366669 3.844396 4.425731 4.666687 31 C 3.554318 3.092160 2.557097 3.118721 3.625422 32 H 3.131093 4.453657 5.157683 6.595072 7.551898 33 H 1.080665 2.847931 3.525229 4.801863 5.820930 34 H 4.360265 2.662462 1.921359 2.473356 3.050395 35 H 4.864632 2.745434 2.170177 1.093068 2.158276 36 H 8.080599 5.685873 5.840310 4.953289 5.697770 37 H 8.532685 6.468065 6.753807 6.299242 7.052735 38 H 9.994903 8.253519 8.483013 8.258010 8.858137 39 H 8.549730 7.241457 6.880618 7.045290 7.165107 40 H 6.793929 5.116277 4.578741 4.582248 4.736435 41 H 3.860263 3.802173 2.722792 3.875180 3.838261 42 H 5.319204 6.093756 5.431267 6.189508 6.109919 43 H 4.867440 5.049420 4.694513 5.099547 5.380121 44 H 2.728892 1.090528 2.193460 2.812006 4.226500 45 H 3.310098 1.091126 2.181744 2.752676 4.187708 46 H 5.986649 4.210570 2.772101 2.166400 1.092386 47 H 6.772988 4.711738 3.507612 2.172392 1.092959 48 H 5.769027 4.233669 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716955 3.032216 2.500760 3.716842 1.403169 22 C 5.971915 4.410206 3.771789 2.451260 2.424102 23 C 6.314545 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942850 3.760014 2.451290 2.424686 25 C 4.148505 3.760417 2.481901 3.717278 1.402952 26 C 3.850549 6.217458 5.715874 10.202887 6.705508 27 C 4.868908 7.214645 6.516519 10.420478 7.309296 28 C 6.129234 8.515844 7.875813 11.752683 8.693910 29 C 6.577102 8.976995 8.524248 12.810472 9.495460 30 C 5.864676 8.201590 7.933837 12.642360 9.045036 31 C 4.513858 6.829845 6.574513 11.406907 7.713148 32 H 6.755927 7.922123 7.025830 8.792055 7.098692 33 H 5.677230 7.564815 7.155650 11.189723 8.006910 34 H 2.414119 4.133194 3.109913 7.021435 3.707584 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611605 2.942188 37 H 4.824492 2.746918 2.727942 4.584453 2.163160 38 H 6.862471 5.077763 4.648322 2.672957 3.409026 39 H 6.175169 5.882380 4.631259 2.673436 3.409732 40 H 3.766757 4.026801 2.681295 4.593473 2.152925 41 H 4.889412 7.110837 6.237091 9.648546 6.840816 42 H 7.644917 10.048519 9.604235 13.825683 10.568112 43 H 6.509880 8.765173 8.638859 13.542564 9.826036 44 H 3.360273 5.081047 4.953766 9.799815 6.063671 45 H 2.558334 3.871808 3.485471 8.044567 4.414995 46 H 2.756293 4.798085 4.169255 8.518668 5.050784 47 H 2.703063 4.532830 4.421247 9.433390 5.597162 48 H 3.435157 5.726932 5.397137 10.189875 6.503155 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968322 9.000102 8.949856 7.850085 6.650115 27 C 8.627758 9.521528 9.269805 8.058633 6.990204 28 C 10.014058 10.905871 10.628789 9.396873 8.355497 29 C 10.780576 11.773518 11.623185 10.445098 9.320351 30 C 10.267472 11.363732 11.377372 10.291971 9.074162 31 C 8.911814 10.034688 10.111074 9.076989 7.824276 32 H 7.857765 8.289004 8.012301 7.262494 6.775583 33 H 9.011325 9.968478 10.027289 9.136137 8.087999 34 H 5.030857 5.921360 5.768619 4.661689 3.471558 35 H 6.797870 8.064045 8.383722 7.524545 6.151344 36 H 2.940017 4.261490 5.278812 5.290278 4.290416 37 H 1.085446 2.135550 3.391005 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175359 8.952809 8.569355 7.307106 6.342384 42 H 11.859167 12.839663 12.659856 11.461975 10.360763 43 H 11.003051 12.152186 12.248667 11.208358 9.956992 44 H 7.009284 8.164475 8.485026 7.726624 6.497977 45 H 5.333825 6.431479 6.739751 6.042052 4.861259 46 H 6.415249 7.394216 7.256332 6.089878 4.862530 47 H 6.811406 7.960727 8.092717 7.110440 5.798623 48 H 7.818391 8.910811 8.889421 7.764971 6.488760 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385401 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510040 5.415706 6.192613 6.978580 7.052528 33 H 3.027593 3.504083 3.871749 3.856785 3.417806 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047869 5.008918 5.062018 4.101705 36 H 7.271862 8.290302 9.587221 10.018907 9.199188 37 H 8.272514 9.073966 10.447303 11.099704 10.461648 38 H 9.975720 10.540562 11.925875 12.764777 12.310689 39 H 8.076071 8.098254 9.380635 10.521382 10.511066 40 H 5.840827 6.068423 7.411606 8.423072 8.265733 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976416 4.906603 4.958909 4.029718 45 H 3.453155 4.465323 5.684107 6.108458 5.413440 46 H 3.330102 3.685627 4.786427 5.491662 5.258167 47 H 4.009353 4.749055 5.679856 6.002814 5.434000 48 H 2.665141 3.207537 3.967086 4.283918 3.886527 31 32 33 34 35 31 C 0.000000 32 H 6.367520 0.000000 33 H 2.967396 4.162700 0.000000 34 H 4.428419 4.980525 4.932068 0.000000 35 H 2.821925 7.100082 4.716077 3.479357 0.000000 36 H 7.828978 8.726828 8.489379 5.173018 5.219205 37 H 9.082156 8.318485 9.186237 5.559788 6.815249 38 H 10.966881 9.037751 10.805014 6.943643 8.936750 39 H 9.374884 7.315548 9.416647 4.961787 8.060791 40 H 7.074113 6.428862 7.512040 2.703568 5.604221 41 H 3.371227 5.059714 4.087930 3.175956 4.531261 42 H 3.392060 7.736286 4.618899 6.934166 6.071241 43 H 2.137743 7.857269 3.943006 6.552919 4.572524 44 H 2.796422 5.163136 2.685938 3.641470 2.566123 45 H 4.096027 4.612434 3.793752 2.552433 3.055008 46 H 4.260369 7.308496 6.156613 2.616861 3.063773 47 H 4.433686 8.528815 6.746331 3.864071 2.517577 48 H 3.080084 7.765535 5.621131 3.718301 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324861 0.000000 38 H 4.727031 2.462671 0.000000 39 H 6.304079 4.963808 4.307660 0.000000 40 H 4.757209 4.302147 4.962719 2.477869 0.000000 41 H 8.186048 8.732892 9.992863 7.244887 5.378706 42 H 11.087039 12.184231 13.835394 11.496055 9.443873 43 H 9.714281 11.113990 13.068414 11.479257 9.188689 44 H 5.967058 7.011957 8.965526 8.253106 6.074391 45 H 4.770655 5.427650 7.243616 6.626979 4.574426 46 H 5.814306 6.861337 8.425342 6.309394 3.968393 47 H 5.432824 7.012108 8.900820 7.515802 5.117395 48 H 6.732149 8.111851 9.907825 8.018702 5.635112 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464418 5.955477 4.508713 0.000000 45 H 4.539958 7.164074 6.067123 1.773242 0.000000 46 H 3.523940 6.455645 6.093236 4.759041 4.400001 47 H 4.917061 6.926134 6.014924 4.912516 4.844432 48 H 3.562900 5.188871 4.586885 4.420661 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737623 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8968949542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8424915332 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000017 -0.000008 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 730. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1895. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2837 2430. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000193 -0.000003067 -0.000001862 2 9 -0.000000414 -0.000001582 -0.000000986 3 9 0.000002251 0.000002685 0.000001231 4 8 0.000000633 0.000000834 0.000000115 5 7 -0.000002227 0.000000852 0.000000745 6 7 -0.000001987 0.000001396 0.000001337 7 7 -0.000002799 0.000002174 0.000001901 8 7 0.000000259 -0.000000899 -0.000000689 9 7 0.000000002 0.000001936 0.000001095 10 6 -0.000002725 0.000002236 0.000002095 11 6 -0.000002386 0.000001107 0.000001374 12 6 -0.000001477 -0.000000603 -0.000000047 13 6 0.000000266 0.000000009 -0.000000173 14 6 0.000000740 -0.000001367 -0.000000899 15 6 0.000002334 -0.000000956 -0.000001019 16 6 0.000000406 -0.000001705 -0.000001162 17 6 -0.000000486 -0.000002499 -0.000001667 18 6 0.000000072 -0.000001444 -0.000000843 19 6 0.000000300 0.000001204 0.000001008 20 6 0.000000029 -0.000000725 -0.000000351 21 6 -0.000000760 -0.000001060 -0.000000740 22 6 -0.000000538 -0.000000520 -0.000000204 23 6 -0.000000134 0.000000713 0.000000440 24 6 0.000000739 0.000001057 0.000000455 25 6 0.000000747 0.000000344 0.000000089 26 6 0.000000481 0.000000218 0.000000122 27 6 0.000001332 0.000001284 0.000000515 28 6 0.000001243 0.000001661 0.000000994 29 6 0.000001211 0.000000950 0.000000282 30 6 0.000000570 -0.000000185 -0.000000224 31 6 -0.000000029 -0.000000435 -0.000000248 32 1 -0.000002992 0.000003072 0.000002501 33 1 -0.000002295 0.000000751 0.000000907 34 1 0.000000585 0.000000312 0.000000374 35 1 0.000000321 -0.000001947 -0.000001348 36 1 -0.000000634 -0.000003202 -0.000001882 37 1 -0.000001315 -0.000001923 -0.000000992 38 1 -0.000001249 -0.000000756 -0.000000233 39 1 0.000001360 0.000001862 0.000000959 40 1 0.000001301 0.000000689 0.000000160 41 1 0.000001454 0.000001881 0.000000925 42 1 0.000001367 0.000001223 0.000000549 43 1 0.000000152 -0.000000752 -0.000000512 44 1 -0.000001849 -0.000000984 -0.000000388 45 1 -0.000001703 -0.000000552 -0.000000005 46 1 0.000002712 -0.000000414 -0.000000801 47 1 0.000002713 -0.000001950 -0.000001775 48 1 0.000002610 -0.000000924 -0.000001122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003202 RMS 0.000001354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000055 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 17 91 DE= -8.19D-12 DEPred=-1.43D-11 R= 5.74D-01 Trust test= 5.74D-01 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00251 0.00296 0.00348 0.00473 0.00696 Eigenvalues --- 0.00877 0.00966 0.01494 0.01603 0.01656 Eigenvalues --- 0.01813 0.01900 0.02045 0.02065 0.02125 Eigenvalues --- 0.02137 0.02156 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02287 0.02294 0.02443 Eigenvalues --- 0.02493 0.02587 0.03209 0.03580 0.04699 Eigenvalues --- 0.04830 0.04900 0.05229 0.05531 0.05557 Eigenvalues --- 0.05638 0.06052 0.06464 0.06705 0.07238 Eigenvalues --- 0.07370 0.08448 0.08495 0.09378 0.12672 Eigenvalues --- 0.15064 0.15676 0.15785 0.15897 0.15987 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16016 Eigenvalues --- 0.16034 0.16102 0.16146 0.17027 0.18418 Eigenvalues --- 0.19341 0.20601 0.21157 0.22010 0.22117 Eigenvalues --- 0.22657 0.22967 0.23428 0.23690 0.23963 Eigenvalues --- 0.24386 0.24747 0.24914 0.24970 0.25062 Eigenvalues --- 0.25230 0.25606 0.25790 0.25954 0.27526 Eigenvalues --- 0.28010 0.29552 0.29758 0.30250 0.30556 Eigenvalues --- 0.31876 0.33572 0.34397 0.34468 0.34571 Eigenvalues --- 0.34615 0.34763 0.34900 0.34976 0.35303 Eigenvalues --- 0.35364 0.35388 0.35411 0.35431 0.35452 Eigenvalues --- 0.35678 0.35925 0.35996 0.36592 0.37071 Eigenvalues --- 0.41042 0.41460 0.42161 0.42236 0.42333 Eigenvalues --- 0.42884 0.43710 0.45380 0.46308 0.46573 Eigenvalues --- 0.46858 0.46952 0.47166 0.47283 0.47761 Eigenvalues --- 0.48079 0.48248 0.49621 0.50364 0.52257 Eigenvalues --- 0.52960 0.54155 0.54658 0.55994 0.59418 Eigenvalues --- 0.63939 0.67599 1.25933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-4.87672602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50630800D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 -0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 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 0.000151 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.697157D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983394 6.705350 2 9 0 -2.015821 10.796385 2.824370 3 9 0 2.461920 9.478503 0.052748 4 8 0 1.049063 8.394232 4.505522 5 7 0 1.083580 11.158342 5.096597 6 7 0 2.107075 10.873411 5.928121 7 7 0 2.704420 12.485608 4.457003 8 7 0 -0.529293 7.361545 6.476196 9 7 0 3.815242 4.266423 11.913515 10 6 0 3.051365 11.696197 5.506321 11 6 0 1.457778 12.111897 4.225242 12 6 0 -0.144642 10.403713 5.144057 13 6 0 -0.084434 9.167516 4.203925 14 6 0 -1.387740 8.321465 4.371863 15 6 0 -1.376294 7.099203 3.446651 16 6 0 -1.519537 7.873710 5.799364 17 6 0 -2.201483 7.296356 8.061292 18 6 0 -0.888085 7.035865 7.764224 19 6 0 3.016498 4.738411 11.211701 20 6 0 0.111993 6.451374 8.664038 21 6 0 -0.089767 6.418191 10.052229 22 6 0 0.857435 5.854177 10.892029 23 6 0 2.034938 5.317649 10.349717 24 6 0 2.252404 5.352661 8.964997 25 6 0 1.295647 5.915972 8.134336 26 6 0 0.061840 9.644872 2.768034 27 6 0 1.202558 9.324517 2.032183 28 6 0 1.349018 9.801980 0.737674 29 6 0 0.392154 10.601097 0.127936 30 6 0 -0.751293 10.927087 0.851524 31 6 0 -0.895473 10.448475 2.144773 32 1 0 4.023665 11.731611 5.978910 33 1 0 0.798731 12.498504 3.461024 34 1 0 0.851651 7.943409 5.351501 35 1 0 -2.242822 8.955942 4.124737 36 1 0 -2.739595 7.103871 8.978926 37 1 0 -0.985767 6.852629 10.484251 38 1 0 0.697632 5.833824 11.965116 39 1 0 3.164655 4.936624 8.549744 40 1 0 1.455231 5.938308 7.061677 41 1 0 1.971927 8.707472 2.479590 42 1 0 0.541103 10.957481 -0.885613 43 1 0 -1.532116 11.548535 0.425907 44 1 0 -0.974365 11.057406 4.872953 45 1 0 -0.277742 10.078345 6.177002 46 1 0 -0.497667 6.482881 3.650289 47 1 0 -2.273074 6.493705 3.600653 48 1 0 -1.346254 7.412243 2.399758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892333 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622497 4.241476 4.795727 0.000000 5 N 5.413708 3.860093 5.492003 2.826811 0.000000 6 N 5.915552 5.161150 6.049106 3.047868 1.349132 7 N 7.603645 5.272536 5.338440 4.413832 2.190396 8 N 2.553814 5.229122 7.395238 2.727858 4.349749 9 N 9.344982 12.619598 13.025938 8.920142 10.071291 10 C 7.196428 5.803352 5.916677 3.989208 2.080706 11 C 6.559589 3.969748 5.035154 3.750551 1.344824 12 C 4.052609 3.006068 5.794100 2.422946 1.442306 13 C 4.016748 2.878652 4.879846 1.404900 2.474774 14 C 2.853897 2.985707 5.900285 2.441551 3.831519 15 C 3.744746 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199871 7.172932 2.922787 4.249577 17 C 1.715008 6.301589 9.520812 4.941142 5.873328 18 C 2.541795 6.309949 8.755333 4.027015 5.291362 19 C 8.184293 11.505242 12.136649 7.887247 9.074479 20 C 3.980050 7.583432 9.425496 4.684662 5.985496 21 C 4.700578 8.667192 10.764118 5.997303 6.957302 22 C 6.075185 9.887777 11.541235 6.875760 7.859538 23 C 6.759742 10.151652 11.114071 6.677720 7.912903 24 C 6.290349 9.249820 9.823168 5.530470 7.073655 25 C 4.973047 7.935993 8.908641 4.401236 6.062613 26 C 5.254618 2.376096 3.627787 2.357450 2.959181 27 C 6.423533 3.626557 2.351142 2.646959 3.573193 28 C 7.602386 4.082313 1.346221 4.033411 4.572788 29 C 7.848041 3.620391 2.355802 4.946214 5.047394 30 C 6.926009 2.346963 3.614024 4.796700 4.630431 31 C 5.593397 1.355755 4.073021 3.684327 3.624062 32 H 7.990443 6.877583 6.529543 4.707146 3.122693 33 H 6.731192 3.350260 4.847984 4.242486 2.133606 34 H 4.078723 4.769513 5.746848 0.978721 3.233351 35 H 2.858691 2.264887 6.244098 3.361105 4.106097 36 H 2.451175 7.213673 10.600532 6.002526 6.791751 37 H 4.426989 8.676866 11.295929 6.500945 7.200567 38 H 6.776864 10.749096 12.581768 7.894602 8.699195 39 H 7.115726 9.692989 9.660302 5.725951 7.413829 40 H 4.911151 7.321468 7.916532 3.567978 5.590028 41 H 6.561847 4.514926 2.593094 2.248154 3.693867 42 H 8.886861 4.508634 2.599507 5.991043 6.010114 43 H 7.367731 2.559751 4.514045 5.766746 5.367445 44 H 4.110072 2.312889 6.126611 3.364782 2.072521 45 H 3.472006 3.844040 6.735877 2.718546 2.046183 46 H 4.221930 4.646854 5.538520 2.603279 5.143159 47 H 3.518577 4.379709 6.626976 3.932860 5.938334 48 H 4.645938 3.475778 4.927481 3.337078 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425384 6.386709 0.000000 9 N 9.077174 11.152960 7.617035 0.000000 10 C 1.321581 1.358163 5.705346 9.840590 0.000000 11 C 2.203459 1.321926 5.619705 11.234707 2.086501 12 C 2.430144 3.594924 3.343252 9.958543 3.466441 13 C 3.268889 4.341830 2.936434 9.933075 4.233639 14 C 4.598706 5.838930 2.467103 10.019527 5.690471 15 C 5.704051 6.832744 3.156640 10.327850 6.706620 16 C 4.708195 6.396354 1.304223 8.880047 5.965771 17 C 5.992446 7.999194 2.304994 7.760226 7.312926 18 C 5.202789 7.317342 1.376159 6.856218 6.506619 19 C 8.147484 10.283112 6.471358 1.163318 8.997965 20 C 5.569561 7.799474 2.454855 5.389542 6.791116 21 C 6.456266 8.713643 3.724394 4.831521 7.641292 22 C 7.169009 9.423205 4.867726 3.508992 8.243081 23 C 7.100860 9.303328 5.075132 2.592301 8.073258 24 C 6.302572 8.450163 4.238819 3.509436 7.269197 25 C 5.486529 7.659474 2.858237 4.832346 6.587869 26 C 3.959601 4.231504 4.394711 11.254136 4.543502 27 C 4.289004 4.257680 5.157695 11.403998 4.594844 28 C 5.353816 4.782508 6.512635 12.713146 5.406111 29 C 6.054523 5.257259 7.186388 13.811065 6.098989 30 C 5.826232 5.231674 6.663281 13.696180 6.059610 31 C 4.848668 4.738728 5.331458 12.483466 5.332386 32 H 2.100572 2.150610 6.330418 9.538973 1.081648 33 H 3.230983 2.150299 6.102725 12.178305 3.146632 34 H 3.239366 4.986427 1.873635 8.084747 4.352715 35 H 5.084337 6.086390 3.317777 10.925054 6.119329 36 H 6.856169 8.890904 3.348953 7.721970 8.166007 37 H 6.818408 9.037458 4.065940 5.637459 8.033578 38 H 7.989323 10.229623 5.828166 3.489829 9.034573 39 H 6.575471 8.599390 4.881096 3.491045 7.413979 40 H 5.105398 7.156252 2.511321 5.648467 6.174145 41 H 4.074545 4.326779 4.903110 10.588659 4.388481 42 H 6.991874 5.963108 8.262731 14.809049 6.906803 43 H 6.631278 5.922505 7.425802 14.614669 6.844027 44 H 3.262285 3.968152 4.053130 10.891616 4.125010 45 H 2.526148 4.200785 2.744776 9.134470 3.761676 46 H 5.590166 6.851049 2.959527 9.580959 6.574127 47 H 6.616995 7.836560 3.473135 10.541919 7.684214 48 H 6.029470 6.810231 4.157805 11.271593 6.880556 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810789 3.913813 2.553485 1.532995 0.000000 16 C 5.413363 2.953079 2.505770 1.501871 2.481056 17 C 7.162046 4.732496 4.781466 3.914705 4.691985 18 C 6.617671 4.331326 4.226762 3.662040 4.345549 19 C 10.276600 8.882835 8.851083 8.889262 9.228541 20 C 7.318167 5.298784 5.225765 4.916219 5.464047 21 C 8.292585 6.322780 6.462312 6.129743 6.764066 22 C 9.163270 7.398758 7.523036 7.323994 7.872312 23 C 9.165376 7.597204 7.555394 7.514811 7.903339 24 C 8.293611 6.771893 6.533126 6.569728 6.831544 25 C 7.327810 5.581758 5.284439 5.209911 5.523920 26 C 3.187211 2.502790 1.520213 2.534749 3.001529 27 C 3.555859 3.558563 2.529320 3.631784 3.688253 28 C 4.184576 4.691408 3.804238 4.784255 4.697966 29 C 4.495107 5.048621 4.346950 5.135724 5.138535 30 C 4.203064 4.366667 3.844396 4.425733 4.666691 31 C 3.554309 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453659 5.157677 6.595073 7.551893 33 H 1.080665 2.847929 3.525246 4.801868 5.820944 34 H 4.360292 2.662466 1.921360 2.473356 3.050389 35 H 4.864627 2.745435 2.170178 1.093068 2.158276 36 H 8.080580 5.685856 5.840304 4.953290 5.697779 37 H 8.532644 6.468026 6.753784 6.299235 7.052739 38 H 9.994882 8.253494 8.482996 8.258004 8.858137 39 H 8.549812 7.241492 6.880637 7.045292 7.165090 40 H 6.794010 5.116317 4.578767 4.582251 4.736415 41 H 3.860280 3.802168 2.722792 3.875185 3.838270 42 H 5.319192 6.093752 5.431267 6.189512 6.109928 43 H 4.867421 5.049419 4.694513 5.099548 5.380123 44 H 2.728882 1.090528 2.193458 2.812000 4.226494 45 H 3.310095 1.091126 2.181745 2.752681 4.187711 46 H 5.986665 4.210569 2.772101 2.166400 1.092386 47 H 6.772994 4.711738 3.507613 2.172392 1.092959 48 H 5.769033 4.233667 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032218 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451290 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217454 5.715871 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420475 7.309294 28 C 6.129237 8.515843 7.875813 11.752679 8.693908 29 C 6.577104 8.976993 8.524247 12.810469 9.495459 30 C 5.864677 8.201586 7.933835 12.642359 9.045035 31 C 4.513857 6.829840 6.574510 11.406907 7.713146 32 H 6.755940 7.922137 7.025857 8.792117 7.098731 33 H 5.677228 7.564793 7.155648 11.189751 8.006919 34 H 2.414119 4.133191 3.109911 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824488 2.746924 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409025 39 H 6.175170 5.882377 4.631258 2.673435 3.409732 40 H 3.766758 4.026796 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648541 6.840814 42 H 7.644919 10.048518 9.604234 13.825679 10.568111 43 H 6.509880 8.765169 8.638857 13.542563 9.826034 44 H 3.360263 5.081025 4.953754 9.799817 6.063665 45 H 2.558336 3.871794 3.485467 8.044570 4.414993 46 H 2.756293 4.798091 4.169254 8.518655 5.050778 47 H 2.703065 4.532844 4.421250 9.433381 5.597160 48 H 3.435157 5.726938 5.397136 10.189864 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968309 9.000091 8.949854 7.850095 6.650126 27 C 8.627744 9.521515 9.269802 8.058642 6.990216 28 C 10.014044 10.905858 10.628786 9.396881 8.355508 29 C 10.780563 11.773506 11.623183 10.445107 9.320362 30 C 10.267460 11.363722 11.377370 10.291980 9.074172 31 C 8.911802 10.034677 10.111073 9.076998 7.824286 32 H 7.857778 8.289027 8.012358 7.262581 6.775662 33 H 9.011305 9.968468 10.027311 9.136189 8.088047 34 H 5.030845 5.921349 5.768618 4.661698 3.471571 35 H 6.797866 8.064043 8.383722 7.524547 6.151347 36 H 2.940021 4.261493 5.278809 5.290272 4.290409 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175345 8.952794 8.569351 7.307115 6.342396 42 H 11.859154 12.839650 12.659853 11.461983 10.360773 43 H 11.003039 12.152176 12.248666 11.208367 9.957002 44 H 7.009260 8.164457 8.485025 7.726640 6.497993 45 H 5.333802 6.431462 6.739753 6.042072 4.861282 46 H 6.415248 7.394212 7.256321 6.089860 4.862513 47 H 6.811414 7.960731 8.092709 7.110422 5.798605 48 H 7.818390 8.910807 8.889412 7.764958 6.488748 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510014 5.415663 6.192557 6.978526 7.052487 33 H 3.027616 3.504120 3.871782 3.856803 3.417809 34 H 3.192660 3.612266 4.998906 5.878782 5.632190 35 H 2.761654 4.047872 5.008921 5.062021 4.101707 36 H 7.271857 8.290300 9.587220 10.018906 9.199185 37 H 8.272491 9.073943 10.447280 11.099682 10.461626 38 H 9.975702 10.540543 11.925855 12.764758 12.310672 39 H 8.076089 8.098273 9.380653 10.521400 10.511084 40 H 5.840850 6.068448 7.411630 8.423094 8.265753 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976414 4.906601 4.958909 4.029719 45 H 3.453155 4.465318 5.684102 6.108456 5.413440 46 H 3.330106 3.685638 4.786438 5.491672 5.258173 47 H 4.009355 4.749064 5.679866 6.002822 5.434004 48 H 2.665143 3.207544 3.967097 4.283927 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367492 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428420 4.980541 4.932098 0.000000 35 H 2.821925 7.100081 4.716069 3.479358 0.000000 36 H 7.828973 8.726841 8.489350 5.173014 5.219205 37 H 9.082134 8.318471 9.186188 5.559768 6.815243 38 H 10.966865 9.037756 10.804988 6.943628 8.936746 39 H 9.374902 7.315663 9.416724 4.961804 8.060794 40 H 7.074133 6.428965 7.512115 2.703598 5.604225 41 H 3.371227 5.059672 4.087973 3.175955 4.531264 42 H 3.392061 7.736226 4.618915 6.934166 6.071244 43 H 2.137743 7.857230 3.942997 6.552919 4.572525 44 H 2.796424 5.163138 2.685922 3.641471 2.566118 45 H 4.096030 4.612442 3.793745 2.552436 3.055016 46 H 4.260372 7.308494 6.156638 2.616854 3.063772 47 H 4.433687 8.528814 6.746339 3.864067 2.517576 48 H 3.080086 7.765520 5.621148 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757199 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732869 9.992842 7.244906 5.378734 42 H 11.087038 12.184209 13.835374 11.496073 9.443895 43 H 9.714277 11.113969 13.068398 11.479274 9.188707 44 H 5.967034 7.011915 8.965498 8.253135 6.074423 45 H 4.770639 5.427609 7.243588 6.627012 4.574468 46 H 5.814314 6.861340 8.425340 6.309371 3.968367 47 H 5.432841 7.012126 8.900830 7.515776 5.117364 48 H 6.732158 8.111853 9.907823 8.018685 5.635095 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955477 4.508715 0.000000 45 H 4.539952 7.164071 6.067125 1.773242 0.000000 46 H 3.523952 6.455656 6.093240 4.759036 4.400001 47 H 4.917070 6.926144 6.014926 4.912510 4.844437 48 H 3.562908 5.188881 4.586888 4.420657 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970565716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426531192 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000018 0.000008 -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 3518. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2255 855. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 85. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2199 1151. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000251 -0.000003014 -0.000001872 2 9 -0.000000489 -0.000001553 -0.000000883 3 9 0.000002141 0.000002685 0.000001313 4 8 0.000000681 0.000000711 0.000000443 5 7 -0.000002070 0.000000628 0.000000977 6 7 -0.000002313 0.000001467 0.000001354 7 7 -0.000002683 0.000002156 0.000002057 8 7 0.000000454 -0.000000855 -0.000000724 9 7 0.000000114 0.000001870 0.000001203 10 6 -0.000002718 0.000002361 0.000001883 11 6 -0.000002382 0.000001097 0.000001125 12 6 -0.000001371 -0.000000261 0.000000051 13 6 0.000000016 -0.000000186 -0.000000111 14 6 0.000000811 -0.000001211 -0.000001005 15 6 0.000002256 -0.000001156 -0.000001204 16 6 0.000000414 -0.000001668 -0.000001084 17 6 -0.000000369 -0.000002592 -0.000001579 18 6 -0.000000008 -0.000001429 -0.000000880 19 6 0.000000010 0.000001368 0.000000778 20 6 0.000000008 -0.000000710 -0.000000522 21 6 -0.000000717 -0.000001145 -0.000000518 22 6 -0.000000737 -0.000000445 -0.000000159 23 6 0.000000157 0.000000580 0.000000388 24 6 0.000000790 0.000001050 0.000000571 25 6 0.000000771 0.000000396 0.000000078 26 6 0.000000521 0.000000197 -0.000000009 27 6 0.000001151 0.000001290 0.000000645 28 6 0.000001488 0.000001660 0.000000725 29 6 0.000001138 0.000000925 0.000000382 30 6 0.000000439 -0.000000161 -0.000000144 31 6 0.000000198 -0.000000495 -0.000000398 32 1 -0.000003024 0.000003027 0.000002543 33 1 -0.000002304 0.000000754 0.000000871 34 1 0.000000552 0.000000494 0.000000136 35 1 0.000000372 -0.000001957 -0.000001323 36 1 -0.000000739 -0.000003176 -0.000001918 37 1 -0.000001311 -0.000001971 -0.000000989 38 1 -0.000001268 -0.000000774 -0.000000245 39 1 0.000001360 0.000001900 0.000000935 40 1 0.000001333 0.000000682 0.000000190 41 1 0.000001468 0.000001881 0.000000920 42 1 0.000001392 0.000001226 0.000000505 43 1 0.000000178 -0.000000748 -0.000000512 44 1 -0.000001834 -0.000001014 -0.000000256 45 1 -0.000001700 -0.000000669 -0.000000109 46 1 0.000002727 -0.000000406 -0.000000783 47 1 0.000002744 -0.000001889 -0.000001749 48 1 0.000002606 -0.000000922 -0.000001096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003176 RMS 0.000001352 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 0.000000028 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 17 92 DE= 1.77D-11 DEPred=-1.70D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 8.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00235 0.00290 0.00345 0.00459 0.00743 Eigenvalues --- 0.00871 0.00963 0.01493 0.01600 0.01657 Eigenvalues --- 0.01813 0.01900 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02155 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02237 0.02242 0.02288 0.02293 0.02446 Eigenvalues --- 0.02492 0.02571 0.03209 0.03581 0.04698 Eigenvalues --- 0.04824 0.04895 0.05232 0.05534 0.05566 Eigenvalues --- 0.05639 0.06055 0.06458 0.06727 0.07295 Eigenvalues --- 0.07378 0.08464 0.08482 0.09380 0.12697 Eigenvalues --- 0.15250 0.15668 0.15791 0.15896 0.15987 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16016 Eigenvalues --- 0.16035 0.16096 0.16159 0.17116 0.18437 Eigenvalues --- 0.19376 0.20582 0.21193 0.22011 0.22092 Eigenvalues --- 0.22638 0.22966 0.23445 0.23691 0.23964 Eigenvalues --- 0.24379 0.24745 0.24917 0.24970 0.25061 Eigenvalues --- 0.25238 0.25602 0.25786 0.25964 0.27507 Eigenvalues --- 0.28009 0.29545 0.29758 0.30241 0.30564 Eigenvalues --- 0.31888 0.33562 0.34392 0.34469 0.34568 Eigenvalues --- 0.34615 0.34762 0.34913 0.34978 0.35303 Eigenvalues --- 0.35364 0.35387 0.35412 0.35430 0.35452 Eigenvalues --- 0.35679 0.35925 0.36004 0.36591 0.37075 Eigenvalues --- 0.41005 0.41455 0.42222 0.42250 0.42345 Eigenvalues --- 0.42872 0.43754 0.45379 0.46294 0.46588 Eigenvalues --- 0.46869 0.46949 0.47163 0.47314 0.47769 Eigenvalues --- 0.48051 0.48326 0.49616 0.50388 0.52268 Eigenvalues --- 0.52968 0.54138 0.54600 0.55992 0.59395 Eigenvalues --- 0.64012 0.67663 1.25922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.71822376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35132601D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000021 0.000004 NO Predicted change in Energy=-7.849335D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983384 6.705346 2 9 0 -2.015820 10.796395 2.824373 3 9 0 2.461903 9.478488 0.052736 4 8 0 1.049061 8.394235 4.505518 5 7 0 1.083589 11.158335 5.096602 6 7 0 2.107069 10.873406 5.928143 7 7 0 2.704448 12.485579 4.457013 8 7 0 -0.529293 7.361553 6.476197 9 7 0 3.815249 4.266443 11.913519 10 6 0 3.051372 11.696179 5.506345 11 6 0 1.457807 12.111876 4.225239 12 6 0 -0.144640 10.403716 5.144055 13 6 0 -0.084436 9.167520 4.203923 14 6 0 -1.387743 8.321471 4.371863 15 6 0 -1.376302 7.099209 3.446650 16 6 0 -1.519538 7.873714 5.799364 17 6 0 -2.201487 7.296345 8.061287 18 6 0 -0.888086 7.035864 7.764222 19 6 0 3.016504 4.738428 11.211704 20 6 0 0.111994 6.451377 8.664037 21 6 0 -0.089780 6.418168 10.052226 22 6 0 0.857424 5.854159 10.892027 23 6 0 2.034943 5.317661 10.349719 24 6 0 2.252422 5.352698 8.965000 25 6 0 1.295663 5.916004 8.134339 26 6 0 0.061835 9.644873 2.768031 27 6 0 1.202548 9.324512 2.032176 28 6 0 1.349006 9.801972 0.737665 29 6 0 0.392143 10.601093 0.127930 30 6 0 -0.751299 10.927089 0.851522 31 6 0 -0.895476 10.448480 2.144773 32 1 0 4.023666 11.731589 5.978948 33 1 0 0.798774 12.498479 3.461007 34 1 0 0.851649 7.943415 5.351500 35 1 0 -2.242824 8.955950 4.124740 36 1 0 -2.739601 7.103853 8.978919 37 1 0 -0.985792 6.852582 10.484246 38 1 0 0.697610 5.833785 11.965111 39 1 0 3.164684 4.936685 8.549750 40 1 0 1.455258 5.938359 7.061682 41 1 0 1.971917 8.707465 2.479580 42 1 0 0.541089 10.957474 -0.885620 43 1 0 -1.532121 11.548540 0.425907 44 1 0 -0.974357 11.057415 4.872950 45 1 0 -0.277745 10.078348 6.176999 46 1 0 -0.497675 6.482886 3.650284 47 1 0 -2.273082 6.493713 3.600655 48 1 0 -1.346265 7.412250 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892340 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622500 4.241476 4.795727 0.000000 5 N 5.413718 3.860099 5.492015 2.826804 0.000000 6 N 5.915550 5.161156 6.049141 3.047873 1.349132 7 N 7.603655 5.272551 5.338453 4.413814 2.190396 8 N 2.553814 5.229122 7.395236 2.727857 4.349738 9 N 9.344982 12.619597 13.025941 8.920142 10.071271 10 C 7.196429 5.803363 5.916712 3.989203 2.080706 11 C 6.559604 3.969761 5.035149 3.750531 1.344824 12 C 4.052621 3.006066 5.794104 2.422946 1.442306 13 C 4.016752 2.878652 4.879846 1.404901 2.474774 14 C 2.853896 2.985709 5.900281 2.441551 3.831518 15 C 3.744738 3.803340 5.649021 2.946299 5.024929 16 C 1.735412 4.199873 7.172929 2.922787 4.249575 17 C 1.715008 6.301594 9.520811 4.941145 5.873334 18 C 2.541795 6.309951 8.755333 4.027016 5.291358 19 C 8.184294 11.505241 12.136652 7.887248 9.074461 20 C 3.980050 7.583433 9.425497 4.684663 5.985487 21 C 4.700577 8.667200 10.764128 5.997313 6.957312 22 C 6.075184 9.887783 11.541245 6.875769 7.859541 23 C 6.759743 10.151652 11.114074 6.677720 7.912887 24 C 6.290351 9.249812 9.823161 5.530461 7.073620 25 C 4.973048 7.935986 8.908632 4.401225 6.062578 26 C 5.254621 2.376096 3.627787 2.357450 2.959187 27 C 6.423533 3.626557 2.351142 2.646960 3.573201 28 C 7.602386 4.082314 1.346221 4.033411 4.572800 29 C 7.848041 3.620392 2.355802 4.946215 5.047407 30 C 6.926012 2.346963 3.614025 4.796701 4.630442 31 C 5.593402 1.355755 4.073021 3.684327 3.624071 32 H 7.990439 6.877596 6.529591 4.707144 3.122692 33 H 6.731216 3.350274 4.847954 4.242460 2.133606 34 H 4.078724 4.769512 5.746849 0.978721 3.233340 35 H 2.858691 2.264889 6.244095 3.361105 4.106098 36 H 2.451174 7.213678 10.600532 6.002529 6.791759 37 H 4.426988 8.676881 11.295946 6.500962 7.200594 38 H 6.776863 10.749106 12.581784 7.894615 8.699209 39 H 7.115728 9.692976 9.660286 5.725935 7.413780 40 H 4.911155 7.321454 7.916513 3.567954 5.589976 41 H 6.561847 4.514926 2.593094 2.248155 3.693873 42 H 8.886861 4.508634 2.599507 5.991043 6.010127 43 H 7.367735 2.559751 4.514045 5.766747 5.367456 44 H 4.110092 2.312886 6.126611 3.364782 2.072522 45 H 3.472014 3.844034 6.735882 2.718547 2.046182 46 H 4.221923 4.646854 5.538510 2.603281 5.143157 47 H 3.518564 4.379711 6.626967 3.932861 5.938333 48 H 4.645931 3.475779 4.927473 3.337082 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425368 6.386691 0.000000 9 N 9.077146 11.152917 7.617035 0.000000 10 C 1.321581 1.358163 5.705327 9.840547 0.000000 11 C 2.203459 1.321926 5.619692 11.234679 2.086501 12 C 2.430143 3.594925 3.343249 9.958539 3.466440 13 C 3.268896 4.341826 2.936433 9.933075 4.233641 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704055 6.832740 3.156644 10.327858 6.706621 16 C 4.708187 6.396349 1.304223 8.880048 5.965763 17 C 5.992439 7.999196 2.304994 7.760226 7.312920 18 C 5.202775 7.317331 1.376160 6.856218 6.506602 19 C 8.147456 10.283072 6.471359 1.163318 8.997924 20 C 5.569541 7.799453 2.454856 5.389543 6.791091 21 C 6.456265 8.713644 3.724397 4.831520 7.641287 22 C 7.169003 9.423197 4.867728 3.508991 8.243068 23 C 7.100834 9.303293 5.075133 2.592300 8.073220 24 C 6.302527 8.450105 4.238818 3.509436 7.269138 25 C 5.486485 7.659420 2.858236 4.832346 6.587814 26 C 3.959619 4.231509 4.394710 11.254136 4.543517 27 C 4.289031 4.257685 5.157693 11.404000 4.594867 28 C 5.353848 4.782522 6.512633 12.713148 5.406143 29 C 6.054551 5.257281 7.186386 13.811066 6.099021 30 C 5.826254 5.231697 6.663280 13.696180 6.059636 31 C 4.848683 4.738743 5.331458 12.483466 5.332404 32 H 2.100572 2.150610 6.330395 9.538919 1.081648 33 H 3.230984 2.150300 6.102715 12.178280 3.146632 34 H 3.239359 4.986405 1.873634 8.084748 4.352700 35 H 5.084336 6.086394 3.317776 10.925054 6.119330 36 H 6.856163 8.890910 3.348953 7.721971 8.166002 37 H 6.818423 9.037481 4.065944 5.637458 8.033593 38 H 7.989327 10.229629 5.828169 3.489828 9.034573 39 H 6.575412 8.599309 4.881094 3.491046 7.413900 40 H 5.105337 7.156177 2.511318 5.648467 6.174071 41 H 4.074574 4.326776 4.903108 10.588661 4.388501 42 H 6.991904 5.963133 8.262730 14.809051 6.906839 43 H 6.631297 5.922531 7.425801 14.614668 6.844053 44 H 3.262282 3.968157 4.053132 10.891614 4.125010 45 H 2.526141 4.200785 2.744771 9.134468 3.761672 46 H 5.590170 6.851039 2.959533 9.580970 6.574125 47 H 6.616996 7.836556 3.473138 10.541927 7.684212 48 H 6.029480 6.810231 4.157809 11.271602 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413361 2.953081 2.505770 1.501871 2.481056 17 C 7.162055 4.732507 4.781470 3.914705 4.691980 18 C 6.617667 4.331330 4.226764 3.662041 4.345549 19 C 10.276573 8.882831 8.851083 8.889264 9.228548 20 C 7.318155 5.298785 5.225767 4.916220 5.464050 21 C 8.292593 6.322796 6.462322 6.129747 6.764066 22 C 9.163271 7.398769 7.523044 7.323997 7.872314 23 C 9.165353 7.597202 7.555395 7.514813 7.903345 24 C 8.293566 6.771877 6.533118 6.569728 6.831554 25 C 7.327768 5.581741 5.284430 5.209910 5.523930 26 C 3.187208 2.502791 1.520213 2.534748 3.001527 27 C 3.555852 3.558566 2.529320 3.631781 3.688248 28 C 4.184575 4.691412 3.804238 4.784252 4.697959 29 C 4.495114 5.048624 4.346950 5.135721 5.138529 30 C 4.203075 4.366669 3.844396 4.425732 4.666688 31 C 3.554317 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551896 33 H 1.080665 2.847931 3.525234 4.801865 5.820934 34 H 4.360271 2.662463 1.921359 2.473356 3.050393 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080594 5.685868 5.840308 4.953290 5.697772 37 H 8.532673 6.468055 6.753802 6.299240 7.052736 38 H 9.994896 8.253512 8.483008 8.258008 8.858137 39 H 8.549748 7.241466 6.880623 7.045290 7.165103 40 H 6.793948 5.116286 4.578747 4.582249 4.736430 41 H 3.860266 3.802171 2.722792 3.875182 3.838264 42 H 5.319201 6.093755 5.431267 6.189510 6.109922 43 H 4.867437 5.049420 4.694513 5.099547 5.380121 44 H 2.728890 1.090528 2.193459 2.812005 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187709 46 H 5.986653 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716842 1.403169 22 C 5.971915 4.410206 3.771789 2.451260 2.424102 23 C 6.314545 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451290 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202886 6.705507 27 C 4.868909 7.214645 6.516518 10.420476 7.309295 28 C 6.129235 8.515844 7.875813 11.752681 8.693909 29 C 6.577103 8.976994 8.524248 12.810470 9.495459 30 C 5.864677 8.201589 7.933837 12.642359 9.045036 31 C 4.513858 6.829844 6.574512 11.406907 7.713147 32 H 6.755929 7.922124 7.025834 8.792065 7.098699 33 H 5.677230 7.564809 7.155649 11.189728 8.006912 34 H 2.414119 4.133193 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026800 2.681295 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648544 6.840815 42 H 7.644918 10.048519 9.604235 13.825681 10.568112 43 H 6.509880 8.765172 8.638859 13.542563 9.826035 44 H 3.360271 5.081042 4.953763 9.799815 6.063670 45 H 2.558334 3.871804 3.485470 8.044568 4.414994 46 H 2.756293 4.798087 4.169255 8.518665 5.050783 47 H 2.703063 4.532834 4.421248 9.433388 5.597162 48 H 3.435157 5.726934 5.397137 10.189872 6.503154 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968319 9.000099 8.949855 7.850087 6.650117 27 C 8.627754 9.521524 9.269803 8.058635 6.990207 28 C 10.014054 10.905867 10.628787 9.396874 8.355500 29 C 10.780573 11.773514 11.623184 10.445099 9.320353 30 C 10.267469 11.363729 11.377371 10.291973 9.074164 31 C 8.911811 10.034685 10.111073 9.076991 7.824278 32 H 7.857765 8.289006 8.012311 7.262511 6.775599 33 H 9.011319 9.968474 10.027293 9.136149 8.088010 34 H 5.030854 5.921356 5.768618 4.661691 3.471561 35 H 6.797869 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290277 4.290414 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175355 8.952804 8.569353 7.307107 6.342387 42 H 11.859164 12.839659 12.659855 11.461976 10.360765 43 H 11.003048 12.152183 12.248666 11.208360 9.956995 44 H 7.009279 8.164471 8.485026 7.726628 6.497981 45 H 5.333819 6.431474 6.739752 6.042058 4.861265 46 H 6.415249 7.394216 7.256330 6.089874 4.862526 47 H 6.811408 7.960729 8.092715 7.110436 5.798619 48 H 7.818391 8.910811 8.889419 7.764968 6.488757 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510034 5.415693 6.192598 6.978566 7.052518 33 H 3.027599 3.504092 3.871756 3.856789 3.417808 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761654 4.047870 5.008920 5.062019 4.101706 36 H 7.271860 8.290302 9.587221 10.018907 9.199188 37 H 8.272508 9.073960 10.447297 11.099699 10.461643 38 H 9.975715 10.540557 11.925870 12.764771 12.310684 39 H 8.076075 8.098258 9.380638 10.521386 10.511070 40 H 5.840832 6.068429 7.411612 8.423077 8.265738 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976415 4.906601 4.958908 4.029718 45 H 3.453155 4.465322 5.684106 6.108457 5.413440 46 H 3.330103 3.685630 4.786430 5.491665 5.258169 47 H 4.009353 4.749058 5.679860 6.002817 5.434002 48 H 2.665142 3.207540 3.967090 4.283921 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367513 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428419 4.980527 4.932075 0.000000 35 H 2.821926 7.100081 4.716076 3.479358 0.000000 36 H 7.828977 8.726829 8.489372 5.173017 5.219205 37 H 9.082150 8.318479 9.186224 5.559783 6.815248 38 H 10.966877 9.037748 10.805006 6.943639 8.936749 39 H 9.374888 7.315573 9.416664 4.961790 8.060791 40 H 7.074118 6.428884 7.512058 2.703575 5.604221 41 H 3.371227 5.059701 4.087940 3.175955 4.531262 42 H 3.392060 7.736271 4.618903 6.934166 6.071242 43 H 2.137743 7.857260 3.943005 6.552919 4.572525 44 H 2.796422 5.163136 2.685934 3.641471 2.566122 45 H 4.096028 4.612436 3.793750 2.552434 3.055009 46 H 4.260370 7.308494 6.156620 2.616859 3.063773 47 H 4.433686 8.528814 6.746333 3.864070 2.517577 48 H 3.080084 7.765530 5.621136 3.718299 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324865 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304077 4.963808 4.307660 0.000000 40 H 4.757207 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732886 9.992857 7.244891 5.378712 42 H 11.087039 12.184226 13.835388 11.496059 9.443878 43 H 9.714281 11.113985 13.068410 11.479261 9.188693 44 H 5.967053 7.011947 8.965519 8.253113 6.074399 45 H 4.770650 5.427639 7.243609 6.626988 4.574437 46 H 5.814308 6.861338 8.425342 6.309388 3.968387 47 H 5.432829 7.012113 8.900823 7.515796 5.117387 48 H 6.732152 8.111852 9.907825 8.018698 5.635108 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955476 4.508713 0.000000 45 H 4.539957 7.164073 6.067123 1.773242 0.000000 46 H 3.523944 6.455648 6.093237 4.759040 4.400001 47 H 4.917064 6.926138 6.014925 4.912515 4.844433 48 H 3.562904 5.188874 4.586885 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970014139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425979828 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000012 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2809. Iteration 1 A*A^-1 deviation from orthogonality is 4.03D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2019. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2252 852. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000220 -0.000003040 -0.000001901 2 9 -0.000000442 -0.000001576 -0.000000946 3 9 0.000002201 0.000002690 0.000001265 4 8 0.000000624 0.000000812 0.000000220 5 7 -0.000001996 0.000000944 0.000000696 6 7 -0.000002106 0.000001349 0.000001383 7 7 -0.000002964 0.000002211 0.000001790 8 7 0.000000309 -0.000000916 -0.000000628 9 7 0.000000056 0.000001901 0.000001147 10 6 -0.000002714 0.000002167 0.000002174 11 6 -0.000002469 0.000001119 0.000001269 12 6 -0.000001459 -0.000000490 -0.000000005 13 6 0.000000217 -0.000000072 -0.000000158 14 6 0.000000755 -0.000001324 -0.000000932 15 6 0.000002318 -0.000001032 -0.000001087 16 6 0.000000374 -0.000001668 -0.000001137 17 6 -0.000000383 -0.000002541 -0.000001639 18 6 0.000000076 -0.000001442 -0.000000874 19 6 0.000000210 0.000001256 0.000000935 20 6 0.000000014 -0.000000712 -0.000000423 21 6 -0.000000718 -0.000001092 -0.000000689 22 6 -0.000000619 -0.000000477 -0.000000175 23 6 -0.000000078 0.000000691 0.000000414 24 6 0.000000745 0.000001055 0.000000447 25 6 0.000000731 0.000000359 0.000000110 26 6 0.000000507 0.000000219 0.000000081 27 6 0.000001256 0.000001296 0.000000563 28 6 0.000001339 0.000001652 0.000000901 29 6 0.000001196 0.000000939 0.000000313 30 6 0.000000523 -0.000000170 -0.000000213 31 6 0.000000061 -0.000000475 -0.000000271 32 1 -0.000002947 0.000003065 0.000002539 33 1 -0.000002225 0.000000715 0.000000976 34 1 0.000000574 0.000000375 0.000000293 35 1 0.000000336 -0.000001956 -0.000001339 36 1 -0.000000675 -0.000003198 -0.000001882 37 1 -0.000001319 -0.000001932 -0.000000987 38 1 -0.000001249 -0.000000762 -0.000000245 39 1 0.000001364 0.000001868 0.000000954 40 1 0.000001313 0.000000681 0.000000177 41 1 0.000001453 0.000001886 0.000000920 42 1 0.000001375 0.000001224 0.000000535 43 1 0.000000156 -0.000000748 -0.000000516 44 1 -0.000001832 -0.000001005 -0.000000344 45 1 -0.000001708 -0.000000588 -0.000000037 46 1 0.000002710 -0.000000407 -0.000000797 47 1 0.000002721 -0.000001929 -0.000001766 48 1 0.000002608 -0.000000922 -0.000001109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003198 RMS 0.000001352 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 0.000000040 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 17 93 DE= 5.00D-12 DEPred=-7.85D-12 R=-6.37D-01 Trust test=-6.37D-01 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00251 0.00296 0.00349 0.00476 0.00695 Eigenvalues --- 0.00876 0.00965 0.01496 0.01603 0.01656 Eigenvalues --- 0.01813 0.01900 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02287 0.02294 0.02443 Eigenvalues --- 0.02492 0.02587 0.03210 0.03580 0.04698 Eigenvalues --- 0.04829 0.04899 0.05230 0.05530 0.05558 Eigenvalues --- 0.05638 0.06052 0.06464 0.06710 0.07237 Eigenvalues --- 0.07371 0.08454 0.08488 0.09377 0.12679 Eigenvalues --- 0.15134 0.15674 0.15789 0.15896 0.15987 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16016 Eigenvalues --- 0.16033 0.16101 0.16152 0.17059 0.18427 Eigenvalues --- 0.19333 0.20607 0.21165 0.22010 0.22121 Eigenvalues --- 0.22662 0.22968 0.23428 0.23697 0.23960 Eigenvalues --- 0.24388 0.24747 0.24918 0.24969 0.25062 Eigenvalues --- 0.25227 0.25604 0.25789 0.25956 0.27535 Eigenvalues --- 0.27992 0.29559 0.29757 0.30247 0.30559 Eigenvalues --- 0.31876 0.33570 0.34396 0.34469 0.34570 Eigenvalues --- 0.34616 0.34765 0.34899 0.34978 0.35303 Eigenvalues --- 0.35364 0.35388 0.35409 0.35431 0.35452 Eigenvalues --- 0.35678 0.35924 0.35999 0.36597 0.37075 Eigenvalues --- 0.41049 0.41478 0.42198 0.42242 0.42335 Eigenvalues --- 0.42886 0.43718 0.45380 0.46292 0.46576 Eigenvalues --- 0.46862 0.46963 0.47169 0.47295 0.47761 Eigenvalues --- 0.48063 0.48272 0.49618 0.50379 0.52278 Eigenvalues --- 0.52968 0.54148 0.54692 0.55990 0.59440 Eigenvalues --- 0.63932 0.67596 1.25924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.35827593D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51233892D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 -0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 -0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 -0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11957 A78 2.08230 0.00000 0.00000 0.00000 0.00000 2.08230 A79 2.11936 -0.00000 0.00000 0.00000 0.00000 2.11936 A80 2.08153 -0.00000 0.00000 -0.00000 -0.00000 2.08153 A81 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A82 2.05433 0.00000 0.00000 -0.00000 -0.00000 2.05433 A83 2.14549 -0.00000 0.00000 -0.00000 -0.00000 2.14549 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D2 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D3 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D4 -3.10973 -0.00000 0.00000 0.00000 0.00000 -3.10973 D5 1.28137 -0.00000 0.00000 0.00000 0.00000 1.28137 D6 -0.82922 0.00000 0.00000 0.00000 0.00000 -0.82922 D7 -2.93627 -0.00000 0.00000 0.00000 0.00000 -2.93627 D8 0.00856 0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06121 -0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 0.00000 0.00000 -0.01017 D11 3.13946 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0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000020 0.000004 NO Predicted change in Energy=-8.353894D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983394 6.705350 2 9 0 -2.015820 10.796385 2.824370 3 9 0 2.461919 9.478502 0.052748 4 8 0 1.049064 8.394233 4.505522 5 7 0 1.083581 11.158342 5.096597 6 7 0 2.107075 10.873412 5.928121 7 7 0 2.704420 12.485607 4.457002 8 7 0 -0.529293 7.361546 6.476196 9 7 0 3.815242 4.266422 11.913516 10 6 0 3.051365 11.696198 5.506321 11 6 0 1.457779 12.111897 4.225241 12 6 0 -0.144642 10.403713 5.144056 13 6 0 -0.084434 9.167517 4.203925 14 6 0 -1.387740 8.321465 4.371863 15 6 0 -1.376294 7.099203 3.446651 16 6 0 -1.519537 7.873711 5.799364 17 6 0 -2.201483 7.296356 8.061292 18 6 0 -0.888085 7.035865 7.764224 19 6 0 3.016498 4.738411 11.211702 20 6 0 0.111993 6.451374 8.664038 21 6 0 -0.089768 6.418190 10.052229 22 6 0 0.857434 5.854176 10.892029 23 6 0 2.034938 5.317649 10.349718 24 6 0 2.252404 5.352662 8.964997 25 6 0 1.295648 5.915973 8.134336 26 6 0 0.061840 9.644872 2.768034 27 6 0 1.202557 9.324516 2.032183 28 6 0 1.349018 9.801979 0.737674 29 6 0 0.392154 10.601097 0.127936 30 6 0 -0.751293 10.927086 0.851523 31 6 0 -0.895473 10.448475 2.144773 32 1 0 4.023665 11.731611 5.978911 33 1 0 0.798733 12.498503 3.461022 34 1 0 0.851651 7.943410 5.351502 35 1 0 -2.242822 8.955943 4.124737 36 1 0 -2.739595 7.103871 8.978926 37 1 0 -0.985768 6.852626 10.484251 38 1 0 0.697630 5.833821 11.965116 39 1 0 3.164656 4.936626 8.549744 40 1 0 1.455233 5.938310 7.061678 41 1 0 1.971927 8.707472 2.479589 42 1 0 0.541102 10.957480 -0.885613 43 1 0 -1.532116 11.548534 0.425907 44 1 0 -0.974364 11.057406 4.872953 45 1 0 -0.277741 10.078346 6.177002 46 1 0 -0.497667 6.482881 3.650289 47 1 0 -2.273074 6.493705 3.600654 48 1 0 -1.346254 7.412243 2.399758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892333 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622497 4.241476 4.795727 0.000000 5 N 5.413709 3.860093 5.492003 2.826811 0.000000 6 N 5.915552 5.161150 6.049108 3.047869 1.349132 7 N 7.603645 5.272536 5.338441 4.413831 2.190396 8 N 2.553814 5.229122 7.395238 2.727858 4.349749 9 N 9.344982 12.619599 13.025938 8.920142 10.071291 10 C 7.196428 5.803352 5.916679 3.989208 2.080706 11 C 6.559589 3.969748 5.035153 3.750550 1.344824 12 C 4.052610 3.006068 5.794100 2.422946 1.442306 13 C 4.016748 2.878652 4.879846 1.404900 2.474774 14 C 2.853897 2.985707 5.900285 2.441551 3.831519 15 C 3.744746 3.803338 5.649028 2.946297 5.024929 16 C 1.735412 4.199871 7.172932 2.922787 4.249577 17 C 1.715008 6.301589 9.520812 4.941143 5.873329 18 C 2.541795 6.309949 8.755334 4.027015 5.291362 19 C 8.184293 11.505242 12.136650 7.887248 9.074480 20 C 3.980050 7.583432 9.425496 4.684663 5.985497 21 C 4.700578 8.667192 10.764119 5.997304 6.957304 22 C 6.075184 9.887778 11.541236 6.875761 7.859539 23 C 6.759742 10.151653 11.114072 6.677720 7.912904 24 C 6.290349 9.249819 9.823168 5.530470 7.073654 25 C 4.973047 7.935993 8.908640 4.401235 6.062612 26 C 5.254618 2.376096 3.627787 2.357450 2.959181 27 C 6.423533 3.626557 2.351142 2.646959 3.573193 28 C 7.602386 4.082313 1.346221 4.033411 4.572788 29 C 7.848040 3.620392 2.355802 4.946215 5.047395 30 C 6.926009 2.346963 3.614024 4.796700 4.630431 31 C 5.593397 1.355755 4.073021 3.684327 3.624063 32 H 7.990443 6.877584 6.529545 4.707146 3.122692 33 H 6.731193 3.350260 4.847982 4.242484 2.133606 34 H 4.078723 4.769513 5.746848 0.978721 3.233351 35 H 2.858691 2.264887 6.244098 3.361105 4.106097 36 H 2.451175 7.213673 10.600532 6.002526 6.791752 37 H 4.426989 8.676867 11.295930 6.500946 7.200570 38 H 6.776864 10.749097 12.581770 7.894603 8.699197 39 H 7.115726 9.692988 9.660301 5.725951 7.413828 40 H 4.911152 7.321467 7.916532 3.567978 5.590027 41 H 6.561847 4.514926 2.593094 2.248154 3.693867 42 H 8.886861 4.508634 2.599507 5.991043 6.010114 43 H 7.367731 2.559751 4.514045 5.766746 5.367445 44 H 4.110072 2.312889 6.126611 3.364782 2.072521 45 H 3.472006 3.844040 6.735877 2.718546 2.046183 46 H 4.221930 4.646854 5.538519 2.603279 5.143159 47 H 3.518576 4.379709 6.626975 3.932860 5.938334 48 H 4.645938 3.475778 4.927481 3.337078 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425384 6.386709 0.000000 9 N 9.077174 11.152960 7.617035 0.000000 10 C 1.321581 1.358163 5.705346 9.840590 0.000000 11 C 2.203459 1.321926 5.619705 11.234708 2.086501 12 C 2.430144 3.594924 3.343252 9.958544 3.466440 13 C 3.268890 4.341829 2.936434 9.933075 4.233639 14 C 4.598706 5.838930 2.467103 10.019527 5.690471 15 C 5.704051 6.832744 3.156640 10.327850 6.706620 16 C 4.708195 6.396354 1.304223 8.880048 5.965771 17 C 5.992446 7.999195 2.304994 7.760226 7.312926 18 C 5.202790 7.317343 1.376159 6.856218 6.506619 19 C 8.147485 10.283113 6.471358 1.163318 8.997965 20 C 5.569561 7.799475 2.454855 5.389542 6.791117 21 C 6.456268 8.713645 3.724394 4.831521 7.641294 22 C 7.169011 9.423206 4.867726 3.508992 8.243083 23 C 7.100861 9.303329 5.075132 2.592301 8.073258 24 C 6.302572 8.450162 4.238819 3.509436 7.269197 25 C 5.486529 7.659473 2.858237 4.832346 6.587868 26 C 3.959602 4.231504 4.394711 11.254136 4.543502 27 C 4.289005 4.257680 5.157695 11.403998 4.594845 28 C 5.353818 4.782508 6.512635 12.713147 5.406112 29 C 6.054524 5.257259 7.186388 13.811066 6.098990 30 C 5.826233 5.231675 6.663281 13.696181 6.059611 31 C 4.848668 4.738728 5.331458 12.483467 5.332386 32 H 2.100572 2.150610 6.330418 9.538974 1.081648 33 H 3.230984 2.150299 6.102725 12.178305 3.146632 34 H 3.239366 4.986426 1.873636 8.084747 4.352715 35 H 5.084337 6.086389 3.317777 10.925054 6.119329 36 H 6.856169 8.890905 3.348953 7.721970 8.166007 37 H 6.818410 9.037461 4.065940 5.637459 8.033581 38 H 7.989325 10.229625 5.828166 3.489829 9.034576 39 H 6.575470 8.599388 4.881096 3.491045 7.413978 40 H 5.105397 7.156249 2.511320 5.648467 6.174143 41 H 4.074547 4.326779 4.903110 10.588659 4.388482 42 H 6.991875 5.963108 8.262731 14.809050 6.906804 43 H 6.631279 5.922506 7.425801 14.614669 6.844027 44 H 3.262284 3.968152 4.053130 10.891617 4.125010 45 H 2.526147 4.200785 2.744776 9.134471 3.761676 46 H 5.590166 6.851049 2.959528 9.580959 6.574127 47 H 6.616996 7.836560 3.473134 10.541919 7.684214 48 H 6.029471 6.810231 4.157805 11.271593 6.880556 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741924 2.545060 1.562885 0.000000 15 C 5.810789 3.913814 2.553485 1.532995 0.000000 16 C 5.413363 2.953080 2.505770 1.501871 2.481056 17 C 7.162047 4.732497 4.781466 3.914705 4.691984 18 C 6.617671 4.331326 4.226763 3.662040 4.345549 19 C 10.276601 8.882836 8.851084 8.889262 9.228541 20 C 7.318168 5.298785 5.225766 4.916219 5.464047 21 C 8.292587 6.322782 6.462313 6.129743 6.764066 22 C 9.163272 7.398759 7.523037 7.323994 7.872311 23 C 9.165376 7.597205 7.555394 7.514811 7.903339 24 C 8.293610 6.771893 6.533126 6.569728 6.831544 25 C 7.327809 5.581758 5.284439 5.209911 5.523920 26 C 3.187210 2.502790 1.520213 2.534749 3.001529 27 C 3.555859 3.558563 2.529320 3.631784 3.688253 28 C 4.184576 4.691408 3.804238 4.784255 4.697965 29 C 4.495107 5.048621 4.346950 5.135723 5.138534 30 C 4.203064 4.366668 3.844396 4.425733 4.666691 31 C 3.554309 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157677 6.595074 7.551893 33 H 1.080665 2.847929 3.525246 4.801867 5.820943 34 H 4.360291 2.662466 1.921360 2.473356 3.050389 35 H 4.864626 2.745434 2.170178 1.093068 2.158276 36 H 8.080581 5.685857 5.840304 4.953290 5.697778 37 H 8.532646 6.468028 6.753785 6.299235 7.052739 38 H 9.994885 8.253495 8.482997 8.258004 8.858137 39 H 8.549811 7.241491 6.880637 7.045292 7.165090 40 H 6.794008 5.116316 4.578766 4.582251 4.736415 41 H 3.860279 3.802168 2.722792 3.875185 3.838270 42 H 5.319192 6.093752 5.431267 6.189512 6.109928 43 H 4.867421 5.049419 4.694513 5.099548 5.380123 44 H 2.728883 1.090528 2.193458 2.812000 4.226494 45 H 3.310095 1.091126 2.181745 2.752681 4.187711 46 H 5.986665 4.210569 2.772101 2.166400 1.092386 47 H 6.772993 4.711738 3.507613 2.172392 1.092959 48 H 5.769032 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971913 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451290 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217454 5.715872 10.202886 6.705506 27 C 4.868911 7.214644 6.516518 10.420475 7.309295 28 C 6.129236 8.515843 7.875813 11.752679 8.693908 29 C 6.577104 8.976993 8.524247 12.810470 9.495459 30 C 5.864676 8.201586 7.933835 12.642359 9.045035 31 C 4.513857 6.829840 6.574511 11.406907 7.713146 32 H 6.755940 7.922137 7.025857 8.792118 7.098732 33 H 5.677228 7.564794 7.155649 11.189751 8.006919 34 H 2.414119 4.133191 3.109911 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824488 2.746924 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766758 4.026796 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648542 6.840815 42 H 7.644919 10.048518 9.604235 13.825680 10.568111 43 H 6.509879 8.765168 8.638857 13.542564 9.826034 44 H 3.360263 5.081026 4.953755 9.799817 6.063665 45 H 2.558336 3.871795 3.485467 8.044570 4.414993 46 H 2.756293 4.798091 4.169254 8.518655 5.050778 47 H 2.703065 4.532843 4.421249 9.433381 5.597160 48 H 3.435157 5.726938 5.397136 10.189864 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968310 9.000091 8.949855 7.850094 6.650125 27 C 8.627745 9.521515 9.269802 8.058642 6.990215 28 C 10.014044 10.905858 10.628786 9.396881 8.355508 29 C 10.780564 11.773507 11.623183 10.445106 9.320361 30 C 10.267461 11.363722 11.377371 10.291980 9.074171 31 C 8.911802 10.034678 10.111073 9.076998 7.824286 32 H 7.857780 8.289029 8.012359 7.262580 6.775661 33 H 9.011307 9.968470 10.027312 9.136188 8.088046 34 H 5.030846 5.921350 5.768618 4.661698 3.471571 35 H 6.797867 8.064043 8.383722 7.524547 6.151347 36 H 2.940021 4.261492 5.278809 5.290272 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175346 8.952795 8.569352 7.307115 6.342396 42 H 11.859155 12.839651 12.659854 11.461983 10.360773 43 H 11.003040 12.152176 12.248666 11.208367 9.957001 44 H 7.009261 8.164458 8.485026 7.726640 6.497993 45 H 5.333804 6.431463 6.739753 6.042072 4.861281 46 H 6.415248 7.394212 7.256321 6.089861 4.862514 47 H 6.811413 7.960731 8.092709 7.110422 5.798605 48 H 7.818390 8.910807 8.889412 7.764958 6.488749 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510015 5.415664 6.192559 6.978528 7.052488 33 H 3.027615 3.504119 3.871780 3.856802 3.417809 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761654 4.047872 5.008921 5.062020 4.101706 36 H 7.271857 8.290300 9.587220 10.018906 9.199185 37 H 8.272492 9.073944 10.447281 11.099683 10.461627 38 H 9.975703 10.540544 11.925856 12.764759 12.310673 39 H 8.076089 8.098272 9.380653 10.521400 10.511083 40 H 5.840849 6.068448 7.411629 8.423093 8.265752 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976414 4.906601 4.958909 4.029720 45 H 3.453155 4.465319 5.684102 6.108456 5.413440 46 H 3.330106 3.685637 4.786438 5.491671 5.258172 47 H 4.009355 4.749063 5.679866 6.002822 5.434004 48 H 2.665143 3.207544 3.967096 4.283926 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367493 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428420 4.980541 4.932097 0.000000 35 H 2.821925 7.100081 4.716068 3.479358 0.000000 36 H 7.828973 8.726841 8.489351 5.173015 5.219205 37 H 9.082135 8.318474 9.186191 5.559769 6.815243 38 H 10.966865 9.037759 10.804990 6.943629 8.936746 39 H 9.374901 7.315662 9.416722 4.961804 8.060794 40 H 7.074133 6.428963 7.512113 2.703597 5.604224 41 H 3.371227 5.059674 4.087971 3.175955 4.531264 42 H 3.392061 7.736227 4.618914 6.934166 6.071243 43 H 2.137743 7.857231 3.942997 6.552919 4.572524 44 H 2.796424 5.163138 2.685923 3.641471 2.566118 45 H 4.096029 4.612442 3.793745 2.552436 3.055015 46 H 4.260371 7.308494 6.156637 2.616854 3.063772 47 H 4.433686 8.528815 6.746338 3.864067 2.517577 48 H 3.080086 7.765520 5.621147 3.718295 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324873 0.000000 38 H 4.727036 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757200 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732870 9.992843 7.244906 5.378733 42 H 11.087038 12.184210 13.835376 11.496073 9.443894 43 H 9.714277 11.113970 13.068399 11.479274 9.188706 44 H 5.967034 7.011916 8.965499 8.253134 6.074422 45 H 4.770640 5.427611 7.243590 6.627011 4.574466 46 H 5.814313 6.861340 8.425340 6.309371 3.968368 47 H 5.432840 7.012125 8.900829 7.515776 5.117364 48 H 6.732158 8.111853 9.907823 8.018685 5.635095 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955477 4.508715 0.000000 45 H 4.539952 7.164071 6.067125 1.773242 0.000000 46 H 3.523952 6.455655 6.093240 4.759036 4.400001 47 H 4.917070 6.926143 6.014926 4.912510 4.844437 48 H 3.562908 5.188881 4.586888 4.420657 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970244049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426209535 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000011 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3105. Iteration 1 A*A^-1 deviation from orthogonality is 4.61D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2255 855. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000277 -0.000003012 -0.000001886 2 9 -0.000000483 -0.000001547 -0.000000896 3 9 0.000002141 0.000002684 0.000001309 4 8 0.000000659 0.000000726 0.000000438 5 7 -0.000002063 0.000000638 0.000000944 6 7 -0.000002311 0.000001506 0.000001313 7 7 -0.000002698 0.000002226 0.000001951 8 7 0.000000408 -0.000000859 -0.000000675 9 7 0.000000068 0.000001901 0.000001160 10 6 -0.000002742 0.000002267 0.000001992 11 6 -0.000002369 0.000001059 0.000001196 12 6 -0.000001375 -0.000000292 0.000000051 13 6 0.000000038 -0.000000150 -0.000000125 14 6 0.000000786 -0.000001225 -0.000001002 15 6 0.000002282 -0.000001147 -0.000001194 16 6 0.000000466 -0.000001676 -0.000001077 17 6 -0.000000342 -0.000002606 -0.000001564 18 6 0.000000027 -0.000001420 -0.000000936 19 6 0.000000248 0.000001219 0.000000990 20 6 0.000000002 -0.000000714 -0.000000507 21 6 -0.000000721 -0.000001134 -0.000000589 22 6 -0.000000854 -0.000000392 -0.000000108 23 6 0.000000051 0.000000645 0.000000317 24 6 0.000000801 0.000001064 0.000000405 25 6 0.000000714 0.000000417 0.000000091 26 6 0.000000517 0.000000195 0.000000014 27 6 0.000001150 0.000001293 0.000000647 28 6 0.000001494 0.000001652 0.000000733 29 6 0.000001133 0.000000928 0.000000373 30 6 0.000000436 -0.000000155 -0.000000153 31 6 0.000000196 -0.000000497 -0.000000376 32 1 -0.000003007 0.000003044 0.000002535 33 1 -0.000002293 0.000000748 0.000000873 34 1 0.000000555 0.000000485 0.000000142 35 1 0.000000368 -0.000001963 -0.000001323 36 1 -0.000000738 -0.000003180 -0.000001918 37 1 -0.000001307 -0.000001982 -0.000000987 38 1 -0.000001254 -0.000000793 -0.000000223 39 1 0.000001391 0.000001894 0.000000952 40 1 0.000001340 0.000000689 0.000000203 41 1 0.000001471 0.000001878 0.000000917 42 1 0.000001391 0.000001225 0.000000506 43 1 0.000000181 -0.000000748 -0.000000514 44 1 -0.000001835 -0.000001013 -0.000000263 45 1 -0.000001701 -0.000000664 -0.000000109 46 1 0.000002718 -0.000000405 -0.000000786 47 1 0.000002735 -0.000001894 -0.000001748 48 1 0.000002604 -0.000000920 -0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003180 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000037 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 17 94 DE= 4.09D-12 DEPred=-8.35D-12 R=-4.90D-01 Trust test=-4.90D-01 RLast= 6.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00225 0.00288 0.00342 0.00450 0.00766 Eigenvalues --- 0.00869 0.00964 0.01490 0.01604 0.01656 Eigenvalues --- 0.01813 0.01899 0.02045 0.02065 0.02125 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02237 0.02242 0.02290 0.02294 0.02446 Eigenvalues --- 0.02492 0.02569 0.03209 0.03580 0.04697 Eigenvalues --- 0.04824 0.04895 0.05233 0.05535 0.05569 Eigenvalues --- 0.05638 0.06058 0.06457 0.06730 0.07321 Eigenvalues --- 0.07391 0.08468 0.08484 0.09379 0.12704 Eigenvalues --- 0.15265 0.15683 0.15791 0.15902 0.15988 Eigenvalues --- 0.15998 0.16001 0.16003 0.16009 0.16016 Eigenvalues --- 0.16034 0.16096 0.16164 0.17118 0.18436 Eigenvalues --- 0.19395 0.20544 0.21211 0.22013 0.22085 Eigenvalues --- 0.22627 0.22964 0.23444 0.23697 0.23968 Eigenvalues --- 0.24381 0.24744 0.24919 0.24969 0.25062 Eigenvalues --- 0.25229 0.25608 0.25790 0.25965 0.27549 Eigenvalues --- 0.28009 0.29559 0.29759 0.30242 0.30572 Eigenvalues --- 0.31880 0.33567 0.34398 0.34469 0.34575 Eigenvalues --- 0.34615 0.34765 0.34911 0.34980 0.35303 Eigenvalues --- 0.35364 0.35387 0.35408 0.35430 0.35452 Eigenvalues --- 0.35679 0.35925 0.36004 0.36597 0.37082 Eigenvalues --- 0.41238 0.41506 0.42191 0.42293 0.42360 Eigenvalues --- 0.42892 0.43759 0.45382 0.46198 0.46579 Eigenvalues --- 0.46867 0.46945 0.47181 0.47324 0.47769 Eigenvalues --- 0.48071 0.48332 0.49610 0.50481 0.52263 Eigenvalues --- 0.52974 0.54134 0.54635 0.55992 0.59448 Eigenvalues --- 0.64026 0.67629 1.25971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.99221404D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25488979D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -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 0.000160 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.416018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995624 7.983379 6.705344 2 9 0 -2.015820 10.796401 2.824376 3 9 0 2.461894 9.478480 0.052729 4 8 0 1.049060 8.394237 4.505517 5 7 0 1.083593 11.158333 5.096604 6 7 0 2.107067 10.873405 5.928152 7 7 0 2.704461 12.485567 4.457017 8 7 0 -0.529292 7.361556 6.476197 9 7 0 3.815252 4.266451 11.913522 10 6 0 3.051376 11.696172 5.506356 11 6 0 1.457819 12.111867 4.225238 12 6 0 -0.144638 10.403718 5.144054 13 6 0 -0.084437 9.167522 4.203922 14 6 0 -1.387743 8.321473 4.371863 15 6 0 -1.376305 7.099212 3.446649 16 6 0 -1.519539 7.873715 5.799364 17 6 0 -2.201488 7.296340 8.061285 18 6 0 -0.888086 7.035863 7.764221 19 6 0 3.016507 4.738435 11.211705 20 6 0 0.111994 6.451378 8.664037 21 6 0 -0.089786 6.418159 10.052224 22 6 0 0.857419 5.854151 10.892026 23 6 0 2.034945 5.317666 10.349719 24 6 0 2.252429 5.352714 8.965003 25 6 0 1.295670 5.916018 8.134341 26 6 0 0.061834 9.644875 2.768030 27 6 0 1.202544 9.324509 2.032172 28 6 0 1.349000 9.801968 0.737661 29 6 0 0.392137 10.601091 0.127927 30 6 0 -0.751303 10.927090 0.851521 31 6 0 -0.895478 10.448483 2.144773 32 1 0 4.023667 11.731582 5.978964 33 1 0 0.798793 12.498468 3.461000 34 1 0 0.851648 7.943417 5.351499 35 1 0 -2.242825 8.955954 4.124742 36 1 0 -2.739604 7.103845 8.978915 37 1 0 -0.985803 6.852562 10.484243 38 1 0 0.697600 5.833769 11.965110 39 1 0 3.164697 4.936711 8.549753 40 1 0 1.455270 5.938381 7.061685 41 1 0 1.971911 8.707461 2.479575 42 1 0 0.541082 10.957470 -0.885624 43 1 0 -1.532124 11.548543 0.425908 44 1 0 -0.974354 11.057420 4.872950 45 1 0 -0.277745 10.078349 6.176999 46 1 0 -0.497678 6.482888 3.650282 47 1 0 -2.273085 6.493717 3.600655 48 1 0 -1.346269 7.412253 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892343 0.000000 3 F 8.733677 5.428523 0.000000 4 O 4.622501 4.241476 4.795728 0.000000 5 N 5.413722 3.860100 5.492021 2.826801 0.000000 6 N 5.915551 5.161158 6.049158 3.047876 1.349132 7 N 7.603660 5.272556 5.338461 4.413807 2.190396 8 N 2.553814 5.229122 7.395235 2.727857 4.349734 9 N 9.344983 12.619596 13.025945 8.920144 10.071264 10 C 7.196431 5.803368 5.916730 3.989201 2.080706 11 C 6.559612 3.969765 5.035149 3.750522 1.344824 12 C 4.052627 3.006065 5.794107 2.422945 1.442306 13 C 4.016754 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985710 5.900279 2.441551 3.831517 15 C 3.744735 3.803341 5.649016 2.946300 5.024928 16 C 1.735412 4.199874 7.172928 2.922787 4.249574 17 C 1.715008 6.301597 9.520811 4.941147 5.873337 18 C 2.541795 6.309952 8.755333 4.027017 5.291356 19 C 8.184294 11.505241 12.136655 7.887249 9.074454 20 C 3.980050 7.583433 9.425497 4.684664 5.985483 21 C 4.700577 8.667203 10.764132 5.997317 6.957316 22 C 6.075184 9.887786 11.541250 6.875773 7.859543 23 C 6.759743 10.151652 11.114076 6.677721 7.912881 24 C 6.290351 9.249809 9.823158 5.530458 7.073605 25 C 4.973049 7.935983 8.908629 4.401221 6.062564 26 C 5.254622 2.376096 3.627787 2.357451 2.959190 27 C 6.423533 3.626557 2.351142 2.646960 3.573206 28 C 7.602385 4.082314 1.346221 4.033412 4.572806 29 C 7.848041 3.620392 2.355802 4.946215 5.047413 30 C 6.926013 2.346963 3.614025 4.796701 4.630447 31 C 5.593403 1.355755 4.073021 3.684327 3.624074 32 H 7.990438 6.877600 6.529615 4.707144 3.122692 33 H 6.731226 3.350278 4.847942 4.242448 2.133606 34 H 4.078725 4.769511 5.746849 0.978721 3.233335 35 H 2.858691 2.264890 6.244093 3.361104 4.106099 36 H 2.451174 7.213681 10.600532 6.002531 6.791763 37 H 4.426987 8.676887 11.295953 6.500969 7.200606 38 H 6.776862 10.749111 12.581791 7.894621 8.699215 39 H 7.115729 9.692970 9.660281 5.725928 7.413759 40 H 4.911156 7.321449 7.916505 3.567945 5.589954 41 H 6.561846 4.514926 2.593094 2.248155 3.693876 42 H 8.886861 4.508634 2.599507 5.991044 6.010134 43 H 7.367737 2.559751 4.514045 5.766747 5.367461 44 H 4.110101 2.312886 6.126613 3.364782 2.072523 45 H 3.472019 3.844032 6.735885 2.718547 2.046182 46 H 4.221920 4.646855 5.538504 2.603282 5.143155 47 H 3.518557 4.379713 6.626962 3.932862 5.938333 48 H 4.645927 3.475781 4.927468 3.337083 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425361 6.386684 0.000000 9 N 9.077135 11.152901 7.617036 0.000000 10 C 1.321581 1.358163 5.705319 9.840530 0.000000 11 C 2.203459 1.321926 5.619687 11.234667 2.086501 12 C 2.430143 3.594925 3.343248 9.958537 3.466440 13 C 3.268899 4.341824 2.936433 9.933076 4.233643 14 C 4.598706 5.838927 2.467104 10.019530 5.690470 15 C 5.704057 6.832738 3.156646 10.327862 6.706622 16 C 4.708184 6.396346 1.304223 8.880049 5.965760 17 C 5.992437 7.999198 2.304994 7.760226 7.312918 18 C 5.202770 7.317326 1.376160 6.856218 6.506596 19 C 8.147446 10.283057 6.471360 1.163318 8.997908 20 C 5.569533 7.799445 2.454856 5.389543 6.791081 21 C 6.456265 8.713645 3.724398 4.831521 7.641285 22 C 7.169001 9.423194 4.867729 3.508992 8.243064 23 C 7.100823 9.303279 5.075133 2.592301 8.073205 24 C 6.302509 8.450081 4.238818 3.509437 7.269113 25 C 5.486467 7.659398 2.858235 4.832347 6.587791 26 C 3.959627 4.231512 4.394710 11.254138 4.543524 27 C 4.289044 4.257689 5.157693 11.404002 4.594879 28 C 5.353863 4.782530 6.512633 12.713151 5.406158 29 C 6.054564 5.257291 7.186386 13.811068 6.099037 30 C 5.826263 5.231707 6.663280 13.696182 6.059648 31 C 4.848690 4.738749 5.331458 12.483467 5.332412 32 H 2.100572 2.150610 6.330387 9.538899 1.081648 33 H 3.230983 2.150299 6.102711 12.178270 3.146632 34 H 3.239357 4.986396 1.873634 8.084749 4.352695 35 H 5.084336 6.086396 3.317776 10.925055 6.119331 36 H 6.856162 8.890913 3.348954 7.721972 8.166001 37 H 6.818430 9.037492 4.065946 5.637458 8.033600 38 H 7.989329 10.229632 5.828170 3.489828 9.034574 39 H 6.575387 8.599276 4.881093 3.491047 7.413867 40 H 5.105311 7.156146 2.511317 5.648468 6.174039 41 H 4.074588 4.326777 4.903107 10.588664 4.388512 42 H 6.991918 5.963145 8.262729 14.809053 6.906856 43 H 6.631306 5.922542 7.425801 14.614669 6.844064 44 H 3.262280 3.968159 4.053133 10.891613 4.125010 45 H 2.526137 4.200784 2.744769 9.134466 3.761670 46 H 5.590172 6.851034 2.959536 9.580975 6.574125 47 H 6.616997 7.836555 3.473140 10.541931 7.684212 48 H 6.029485 6.810232 4.157811 11.271607 6.880567 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323880 1.554238 0.000000 14 C 4.741921 2.545061 1.562885 0.000000 15 C 5.810780 3.913815 2.553485 1.532995 0.000000 16 C 5.413360 2.953082 2.505770 1.501871 2.481056 17 C 7.162059 4.732511 4.781472 3.914705 4.691978 18 C 6.617665 4.331331 4.226765 3.662041 4.345549 19 C 10.276563 8.882830 8.851084 8.889265 9.228552 20 C 7.318150 5.298785 5.225767 4.916221 5.464051 21 C 8.292597 6.322802 6.462327 6.129748 6.764066 22 C 9.163272 7.398774 7.523048 7.323999 7.872315 23 C 9.165343 7.597201 7.555395 7.514814 7.903348 24 C 8.293547 6.771870 6.533115 6.569728 6.831559 25 C 7.327750 5.581734 5.284426 5.209910 5.523934 26 C 3.187206 2.502792 1.520213 2.534747 3.001526 27 C 3.555850 3.558568 2.529321 3.631779 3.688245 28 C 4.184575 4.691414 3.804239 4.784250 4.697956 29 C 4.495117 5.048625 4.346950 5.135720 5.138526 30 C 4.203080 4.366670 3.844396 4.425732 4.666687 31 C 3.554320 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453657 5.157683 6.595072 7.551898 33 H 1.080665 2.847931 3.525228 4.801864 5.820929 34 H 4.360262 2.662462 1.921359 2.473356 3.050395 35 H 4.864633 2.745434 2.170177 1.093068 2.158276 36 H 8.080600 5.685874 5.840311 4.953289 5.697769 37 H 8.532686 6.468067 6.753809 6.299242 7.052735 38 H 9.994902 8.253520 8.483014 8.258010 8.858138 39 H 8.549722 7.241454 6.880617 7.045290 7.165109 40 H 6.793922 5.116273 4.578740 4.582248 4.736436 41 H 3.860261 3.802173 2.722792 3.875180 3.838261 42 H 5.319205 6.093757 5.431267 6.189508 6.109919 43 H 4.867443 5.049420 4.694513 5.099547 5.380121 44 H 2.728893 1.090528 2.193460 2.812007 4.226500 45 H 3.310098 1.091126 2.181744 2.752676 4.187708 46 H 5.986648 4.210570 2.772101 2.166400 1.092386 47 H 6.772988 4.711738 3.507612 2.172392 1.092959 48 H 5.769027 4.233669 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692906 0.000000 20 C 3.590445 2.535640 1.466783 4.226226 0.000000 21 C 4.716955 3.032215 2.500760 3.716843 1.403169 22 C 5.971915 4.410205 3.771789 2.451261 2.424103 23 C 6.314545 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942850 3.760014 2.451291 2.424687 25 C 4.148505 3.760417 2.481901 3.717278 1.402952 26 C 3.850549 6.217459 5.715874 10.202887 6.705508 27 C 4.868908 7.214645 6.516519 10.420478 7.309296 28 C 6.129234 8.515845 7.875813 11.752683 8.693910 29 C 6.577102 8.976995 8.524248 12.810472 9.495460 30 C 5.864677 8.201590 7.933837 12.642360 9.045036 31 C 4.513858 6.829845 6.574513 11.406908 7.713148 32 H 6.755925 7.922120 7.025826 8.792045 7.098686 33 H 5.677230 7.564816 7.155650 11.189719 8.006908 34 H 2.414119 4.133194 3.109913 7.021435 3.707584 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611605 2.942188 37 H 4.824492 2.746918 2.727942 4.584454 2.163160 38 H 6.862471 5.077762 4.648322 2.672958 3.409026 39 H 6.175169 5.882380 4.631259 2.673436 3.409732 40 H 3.766757 4.026802 2.681295 4.593474 2.152925 41 H 4.889412 7.110837 6.237091 9.648546 6.840816 42 H 7.644917 10.048519 9.604235 13.825683 10.568112 43 H 6.509880 8.765173 8.638860 13.542564 9.826036 44 H 3.360274 5.081049 4.953767 9.799814 6.063671 45 H 2.558333 3.871808 3.485471 8.044567 4.414994 46 H 2.756293 4.798085 4.169256 8.518670 5.050785 47 H 2.703062 4.532830 4.421247 9.433392 5.597162 48 H 3.435157 5.726932 5.397137 10.189876 6.503155 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403026 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968323 9.000103 8.949856 7.850084 6.650114 27 C 8.627759 9.521528 9.269805 8.058632 6.990203 28 C 10.014058 10.905872 10.628789 9.396872 8.355496 29 C 10.780577 11.773519 11.623185 10.445097 9.320350 30 C 10.267473 11.363733 11.377372 10.291970 9.074161 31 C 8.911815 10.034688 10.111074 9.076988 7.824275 32 H 7.857761 8.288998 8.012292 7.262483 6.775573 33 H 9.011325 9.968477 10.027285 9.136132 8.087994 34 H 5.030858 5.921360 5.768620 4.661689 3.471557 35 H 6.797870 8.064045 8.383722 7.524545 6.151344 36 H 2.940016 4.261490 5.278812 5.290278 4.290416 37 H 1.085446 2.135550 3.391005 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175360 8.952809 8.569355 7.307105 6.342383 42 H 11.859168 12.839664 12.659856 11.461973 10.360762 43 H 11.003052 12.152186 12.248667 11.208357 9.956992 44 H 7.009286 8.164476 8.485025 7.726622 6.497975 45 H 5.333826 6.431479 6.739750 6.042050 4.861257 46 H 6.415250 7.394217 7.256334 6.089880 4.862532 47 H 6.811406 7.960727 8.092718 7.110442 5.798625 48 H 7.818392 8.910812 8.889422 7.764973 6.488761 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385401 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510043 5.415709 6.192618 6.978585 7.052532 33 H 3.027592 3.504080 3.871746 3.856784 3.417807 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047869 5.008918 5.062018 4.101706 36 H 7.271862 8.290302 9.587221 10.018908 9.199189 37 H 8.272515 9.073968 10.447304 11.099706 10.461649 38 H 9.975721 10.540564 11.925877 12.764778 12.310690 39 H 8.076070 8.098252 9.380633 10.521381 10.511065 40 H 5.840825 6.068421 7.411604 8.423070 8.265731 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976416 4.906603 4.958909 4.029718 45 H 3.453155 4.465324 5.684108 6.108458 5.413440 46 H 3.330102 3.685627 4.786426 5.491662 5.258167 47 H 4.009352 4.749055 5.679856 6.002814 5.434001 48 H 2.665141 3.207536 3.967086 4.283917 3.886527 31 32 33 34 35 31 C 0.000000 32 H 6.367523 0.000000 33 H 2.967397 4.162700 0.000000 34 H 4.428419 4.980523 4.932065 0.000000 35 H 2.821926 7.100082 4.716079 3.479357 0.000000 36 H 7.828978 8.726825 8.489381 5.173019 5.219205 37 H 9.082157 8.318483 9.186239 5.559790 6.815249 38 H 10.966882 9.037746 10.805015 6.943644 8.936750 39 H 9.374883 7.315535 9.416639 4.961785 8.060790 40 H 7.074112 6.428851 7.512033 2.703565 5.604220 41 H 3.371227 5.059717 4.087926 3.175956 4.531261 42 H 3.392060 7.736292 4.618898 6.934166 6.071241 43 H 2.137743 7.857273 3.943008 6.552919 4.572525 44 H 2.796422 5.163136 2.685940 3.641470 2.566124 45 H 4.096027 4.612433 3.793753 2.552433 3.055007 46 H 4.260369 7.308495 6.156611 2.616861 3.063773 47 H 4.433686 8.528814 6.746330 3.864071 2.517577 48 H 3.080084 7.765536 5.621130 3.718301 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324860 0.000000 38 H 4.727031 2.462671 0.000000 39 H 6.304080 4.963808 4.307661 0.000000 40 H 4.757209 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732894 9.992864 7.244885 5.378703 42 H 11.087040 12.184233 13.835395 11.496053 9.443872 43 H 9.714282 11.113992 13.068416 11.479256 9.188687 44 H 5.967060 7.011959 8.965528 8.253103 6.074388 45 H 4.770656 5.427652 7.243617 6.626977 4.574423 46 H 5.814305 6.861337 8.425343 6.309396 3.968395 47 H 5.432824 7.012107 8.900820 7.515805 5.117397 48 H 6.732149 8.111851 9.907825 8.018703 5.635113 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464418 5.955477 4.508713 0.000000 45 H 4.539959 7.164074 6.067123 1.773242 0.000000 46 H 3.523939 6.455645 6.093236 4.759041 4.400000 47 H 4.917060 6.926134 6.014924 4.912517 4.844431 48 H 3.562900 5.188871 4.586884 4.420662 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737623 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8968948100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8424913915 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000017 -0.000008 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 3.00D-15 for 1885. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2255 855. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2070 1041. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000180 -0.000003071 -0.000001871 2 9 -0.000000403 -0.000001591 -0.000000969 3 9 0.000002254 0.000002685 0.000001229 4 8 0.000000648 0.000000806 0.000000109 5 7 -0.000002173 0.000000982 0.000000658 6 7 -0.000001947 0.000001351 0.000001395 7 7 -0.000002911 0.000002144 0.000001879 8 7 0.000000275 -0.000000890 -0.000000687 9 7 0.000000018 0.000001926 0.000001108 10 6 -0.000002679 0.000002214 0.000002139 11 6 -0.000002449 0.000001122 0.000001322 12 6 -0.000001503 -0.000000614 -0.000000055 13 6 0.000000268 0.000000002 -0.000000178 14 6 0.000000741 -0.000001373 -0.000000899 15 6 0.000002334 -0.000000953 -0.000001014 16 6 0.000000372 -0.000001687 -0.000001193 17 6 -0.000000485 -0.000002484 -0.000001678 18 6 0.000000074 -0.000001469 -0.000000808 19 6 0.000000189 0.000001271 0.000000912 20 6 0.000000034 -0.000000728 -0.000000348 21 6 -0.000000733 -0.000001071 -0.000000750 22 6 -0.000000460 -0.000000555 -0.000000226 23 6 -0.000000138 0.000000714 0.000000447 24 6 0.000000741 0.000001047 0.000000537 25 6 0.000000746 0.000000340 0.000000120 26 6 0.000000483 0.000000223 0.000000114 27 6 0.000001335 0.000001292 0.000000507 28 6 0.000001222 0.000001662 0.000001018 29 6 0.000001229 0.000000944 0.000000281 30 6 0.000000581 -0.000000188 -0.000000235 31 6 -0.000000040 -0.000000444 -0.000000223 32 1 -0.000002979 0.000003071 0.000002514 33 1 -0.000002262 0.000000734 0.000000950 34 1 0.000000594 0.000000309 0.000000385 35 1 0.000000316 -0.000001940 -0.000001348 36 1 -0.000000635 -0.000003204 -0.000001877 37 1 -0.000001321 -0.000001918 -0.000000985 38 1 -0.000001246 -0.000000754 -0.000000251 39 1 0.000001346 0.000001864 0.000000963 40 1 0.000001305 0.000000684 0.000000147 41 1 0.000001447 0.000001887 0.000000921 42 1 0.000001364 0.000001224 0.000000550 43 1 0.000000146 -0.000000750 -0.000000514 44 1 -0.000001846 -0.000000977 -0.000000401 45 1 -0.000001708 -0.000000552 0.000000003 46 1 0.000002711 -0.000000413 -0.000000802 47 1 0.000002713 -0.000001951 -0.000001776 48 1 0.000002611 -0.000000923 -0.000001122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003204 RMS 0.000001354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000060 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 95 DE= 1.41D-11 DEPred=-1.42D-11 R=-9.96D-01 Trust test=-9.96D-01 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00251 0.00296 0.00349 0.00473 0.00694 Eigenvalues --- 0.00877 0.00967 0.01495 0.01606 0.01655 Eigenvalues --- 0.01813 0.01900 0.02045 0.02065 0.02125 Eigenvalues --- 0.02137 0.02156 0.02170 0.02179 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02288 0.02296 0.02443 Eigenvalues --- 0.02493 0.02592 0.03211 0.03580 0.04698 Eigenvalues --- 0.04833 0.04901 0.05231 0.05530 0.05558 Eigenvalues --- 0.05638 0.06053 0.06467 0.06704 0.07235 Eigenvalues --- 0.07377 0.08449 0.08495 0.09376 0.12677 Eigenvalues --- 0.15057 0.15673 0.15789 0.15898 0.15988 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16016 Eigenvalues --- 0.16032 0.16105 0.16150 0.17034 0.18425 Eigenvalues --- 0.19340 0.20599 0.21158 0.22011 0.22119 Eigenvalues --- 0.22658 0.22963 0.23427 0.23697 0.23961 Eigenvalues --- 0.24389 0.24747 0.24915 0.24969 0.25064 Eigenvalues --- 0.25230 0.25607 0.25790 0.25954 0.27546 Eigenvalues --- 0.28011 0.29574 0.29761 0.30258 0.30565 Eigenvalues --- 0.31874 0.33585 0.34396 0.34468 0.34572 Eigenvalues --- 0.34615 0.34766 0.34900 0.34975 0.35302 Eigenvalues --- 0.35364 0.35387 0.35410 0.35431 0.35452 Eigenvalues --- 0.35678 0.35925 0.36002 0.36601 0.37074 Eigenvalues --- 0.41157 0.41465 0.42119 0.42295 0.42423 Eigenvalues --- 0.42889 0.43717 0.45380 0.46272 0.46574 Eigenvalues --- 0.46863 0.46955 0.47178 0.47280 0.47757 Eigenvalues --- 0.48092 0.48248 0.49616 0.50435 0.52271 Eigenvalues --- 0.52973 0.54150 0.54717 0.55992 0.59443 Eigenvalues --- 0.63927 0.67595 1.25984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-5.89092729D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51112113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86611 -0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 -0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 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0.00000 3.14020 D85 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00686 D86 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D87 -3.11517 0.00000 0.00000 0.00000 0.00000 -3.11517 D88 0.01639 0.00000 0.00000 0.00000 0.00000 0.01639 D89 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D90 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D91 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D94 0.00359 0.00000 0.00000 0.00000 0.00000 0.00359 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13286 -0.00000 0.00000 -0.00000 -0.00000 -3.13286 D99 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.10344 0.00000 0.00000 0.00000 0.00000 -3.10343 D102 0.03222 0.00000 0.00000 0.00000 0.00000 0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 -0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.087195D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983395 6.705350 2 9 0 -2.015820 10.796384 2.824370 3 9 0 2.461920 9.478503 0.052749 4 8 0 1.049064 8.394232 4.505522 5 7 0 1.083580 11.158342 5.096597 6 7 0 2.107075 10.873412 5.928120 7 7 0 2.704418 12.485609 4.457003 8 7 0 -0.529293 7.361545 6.476196 9 7 0 3.815242 4.266421 11.913515 10 6 0 3.051364 11.696199 5.506320 11 6 0 1.457777 12.111898 4.225242 12 6 0 -0.144642 10.403713 5.144056 13 6 0 -0.084434 9.167516 4.203925 14 6 0 -1.387739 8.321465 4.371862 15 6 0 -1.376293 7.099203 3.446651 16 6 0 -1.519537 7.873710 5.799364 17 6 0 -2.201483 7.296357 8.061292 18 6 0 -0.888085 7.035865 7.764224 19 6 0 3.016498 4.738410 11.211701 20 6 0 0.111993 6.451374 8.664038 21 6 0 -0.089767 6.418193 10.052229 22 6 0 0.857435 5.854178 10.892029 23 6 0 2.034938 5.317648 10.349717 24 6 0 2.252403 5.352659 8.964996 25 6 0 1.295646 5.915970 8.134336 26 6 0 0.061840 9.644872 2.768034 27 6 0 1.202558 9.324517 2.032183 28 6 0 1.349019 9.801980 0.737674 29 6 0 0.392154 10.601098 0.127936 30 6 0 -0.751293 10.927086 0.851524 31 6 0 -0.895472 10.448475 2.144773 32 1 0 4.023664 11.731612 5.978909 33 1 0 0.798730 12.498504 3.461024 34 1 0 0.851651 7.943409 5.351502 35 1 0 -2.242822 8.955942 4.124737 36 1 0 -2.739595 7.103871 8.978926 37 1 0 -0.985765 6.852632 10.484251 38 1 0 0.697633 5.833826 11.965116 39 1 0 3.164653 4.936620 8.549743 40 1 0 1.455230 5.938305 7.061677 41 1 0 1.971927 8.707473 2.479590 42 1 0 0.541103 10.957481 -0.885612 43 1 0 -1.532116 11.548534 0.425907 44 1 0 -0.974365 11.057405 4.872953 45 1 0 -0.277742 10.078345 6.177002 46 1 0 -0.497666 6.482880 3.650290 47 1 0 -2.273073 6.493705 3.600653 48 1 0 -1.346253 7.412242 2.399758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892332 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622497 4.241476 4.795727 0.000000 5 N 5.413708 3.860093 5.492002 2.826812 0.000000 6 N 5.915552 5.161149 6.049105 3.047868 1.349132 7 N 7.603645 5.272535 5.338440 4.413832 2.190396 8 N 2.553814 5.229122 7.395238 2.727858 4.349749 9 N 9.344982 12.619598 13.025938 8.920142 10.071292 10 C 7.196428 5.803351 5.916676 3.989209 2.080706 11 C 6.559588 3.969748 5.035154 3.750552 1.344824 12 C 4.052609 3.006068 5.794100 2.422947 1.442306 13 C 4.016747 2.878652 4.879846 1.404900 2.474774 14 C 2.853897 2.985707 5.900285 2.441551 3.831519 15 C 3.744746 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199870 7.172932 2.922787 4.249577 17 C 1.715008 6.301588 9.520812 4.941142 5.873328 18 C 2.541795 6.309948 8.755334 4.027014 5.291362 19 C 8.184293 11.505242 12.136649 7.887248 9.074480 20 C 3.980050 7.583432 9.425496 4.684662 5.985497 21 C 4.700578 8.667191 10.764117 5.997302 6.957302 22 C 6.075184 9.887777 11.541235 6.875760 7.859538 23 C 6.759742 10.151652 11.114072 6.677720 7.912904 24 C 6.290349 9.249820 9.823169 5.530471 7.073657 25 C 4.973046 7.935994 8.908641 4.401236 6.062615 26 C 5.254618 2.376096 3.627787 2.357450 2.959181 27 C 6.423533 3.626557 2.351142 2.646959 3.573192 28 C 7.602386 4.082313 1.346221 4.033411 4.572787 29 C 7.848040 3.620392 2.355802 4.946215 5.047394 30 C 6.926009 2.346963 3.614024 4.796700 4.630431 31 C 5.593397 1.355755 4.073021 3.684327 3.624062 32 H 7.990442 6.877583 6.529543 4.707146 3.122692 33 H 6.731191 3.350259 4.847984 4.242486 2.133606 34 H 4.078723 4.769513 5.746848 0.978721 3.233352 35 H 2.858691 2.264887 6.244098 3.361105 4.106097 36 H 2.451175 7.213672 10.600532 6.002525 6.791751 37 H 4.426989 8.676865 11.295928 6.500944 7.200566 38 H 6.776864 10.749096 12.581768 7.894602 8.699194 39 H 7.115726 9.692989 9.660303 5.725952 7.413832 40 H 4.911151 7.321468 7.916534 3.567980 5.590031 41 H 6.561847 4.514926 2.593094 2.248154 3.693867 42 H 8.886861 4.508634 2.599507 5.991043 6.010113 43 H 7.367731 2.559751 4.514045 5.766746 5.367444 44 H 4.110071 2.312888 6.126610 3.364782 2.072521 45 H 3.472005 3.844040 6.735877 2.718546 2.046183 46 H 4.221931 4.646854 5.538520 2.603279 5.143159 47 H 3.518578 4.379708 6.626976 3.932860 5.938334 48 H 4.645938 3.475778 4.927481 3.337078 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425384 6.386710 0.000000 9 N 9.077175 11.152962 7.617035 0.000000 10 C 1.321581 1.358163 5.705347 9.840592 0.000000 11 C 2.203459 1.321926 5.619706 11.234709 2.086501 12 C 2.430144 3.594924 3.343252 9.958544 3.466441 13 C 3.268889 4.341830 2.936434 9.933075 4.233639 14 C 4.598706 5.838930 2.467103 10.019527 5.690471 15 C 5.704051 6.832744 3.156640 10.327849 6.706620 16 C 4.708195 6.396354 1.304223 8.880047 5.965772 17 C 5.992446 7.999194 2.304994 7.760226 7.312926 18 C 5.202790 7.317343 1.376159 6.856218 6.506620 19 C 8.147486 10.283114 6.471358 1.163318 8.997967 20 C 5.569562 7.799475 2.454855 5.389542 6.791117 21 C 6.456266 8.713643 3.724394 4.831521 7.641292 22 C 7.169010 9.423205 4.867726 3.508992 8.243081 23 C 7.100861 9.303330 5.075132 2.592301 8.073260 24 C 6.302575 8.450166 4.238819 3.509436 7.269201 25 C 5.486532 7.659477 2.858237 4.832346 6.587872 26 C 3.959601 4.231504 4.394711 11.254136 4.543501 27 C 4.289003 4.257680 5.157695 11.403998 4.594843 28 C 5.353816 4.782508 6.512635 12.713146 5.406110 29 C 6.054522 5.257258 7.186388 13.811065 6.098988 30 C 5.826232 5.231674 6.663280 13.696180 6.059609 31 C 4.848667 4.738727 5.331458 12.483466 5.332385 32 H 2.100572 2.150610 6.330419 9.538976 1.081648 33 H 3.230983 2.150299 6.102725 12.178306 3.146632 34 H 3.239366 4.986428 1.873635 8.084747 4.352716 35 H 5.084337 6.086390 3.317777 10.925054 6.119329 36 H 6.856169 8.890904 3.348953 7.721969 8.166007 37 H 6.818406 9.037456 4.065940 5.637459 8.033577 38 H 7.989322 10.229622 5.828166 3.489829 9.034573 39 H 6.575475 8.599394 4.881096 3.491045 7.413984 40 H 5.105402 7.156256 2.511321 5.648468 6.174149 41 H 4.074545 4.326780 4.903110 10.588659 4.388481 42 H 6.991873 5.963107 8.262731 14.809049 6.906802 43 H 6.631278 5.922505 7.425801 14.614669 6.844026 44 H 3.262285 3.968151 4.053130 10.891617 4.125010 45 H 2.526148 4.200785 2.744776 9.134471 3.761676 46 H 5.590166 6.851050 2.959527 9.580958 6.574128 47 H 6.616995 7.836560 3.473135 10.541918 7.684214 48 H 6.029470 6.810231 4.157805 11.271592 6.880556 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810789 3.913813 2.553485 1.532994 0.000000 16 C 5.413363 2.953079 2.505769 1.501871 2.481056 17 C 7.162046 4.732496 4.781466 3.914705 4.691985 18 C 6.617671 4.331326 4.226762 3.662040 4.345549 19 C 10.276602 8.882836 8.851084 8.889262 9.228540 20 C 7.318168 5.298784 5.225765 4.916219 5.464047 21 C 8.292584 6.322780 6.462312 6.129743 6.764066 22 C 9.163270 7.398758 7.523036 7.323994 7.872311 23 C 9.165377 7.597205 7.555394 7.514811 7.903338 24 C 8.293613 6.771894 6.533126 6.569728 6.831543 25 C 7.327812 5.581759 5.284440 5.209911 5.523919 26 C 3.187211 2.502790 1.520213 2.534749 3.001529 27 C 3.555860 3.558562 2.529320 3.631784 3.688254 28 C 4.184576 4.691408 3.804238 4.784255 4.697966 29 C 4.495107 5.048621 4.346950 5.135724 5.138535 30 C 4.203063 4.366667 3.844396 4.425733 4.666691 31 C 3.554308 3.092159 2.557097 3.118722 3.625424 32 H 3.131093 4.453659 5.157677 6.595074 7.551893 33 H 1.080665 2.847929 3.525247 4.801868 5.820944 34 H 4.360292 2.662466 1.921360 2.473355 3.050389 35 H 4.864627 2.745435 2.170178 1.093068 2.158276 36 H 8.080580 5.685856 5.840303 4.953290 5.697779 37 H 8.532642 6.468025 6.753783 6.299234 7.052739 38 H 9.994882 8.253493 8.482995 8.258004 8.858137 39 H 8.549816 7.241494 6.880638 7.045292 7.165089 40 H 6.794014 5.116319 4.578768 4.582251 4.736414 41 H 3.860280 3.802168 2.722792 3.875185 3.838270 42 H 5.319192 6.093752 5.431267 6.189512 6.109929 43 H 4.867420 5.049419 4.694513 5.099548 5.380123 44 H 2.728882 1.090528 2.193458 2.812000 4.226494 45 H 3.310095 1.091126 2.181745 2.752681 4.187711 46 H 5.986666 4.210569 2.772101 2.166400 1.092386 47 H 6.772994 4.711738 3.507613 2.172392 1.092959 48 H 5.769033 4.233667 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032218 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217454 5.715871 10.202886 6.705506 27 C 4.868911 7.214644 6.516518 10.420475 7.309294 28 C 6.129237 8.515843 7.875813 11.752679 8.693908 29 C 6.577104 8.976993 8.524247 12.810469 9.495459 30 C 5.864676 8.201586 7.933835 12.642359 9.045035 31 C 4.513857 6.829839 6.574510 11.406907 7.713146 32 H 6.755940 7.922138 7.025857 8.792120 7.098733 33 H 5.677228 7.564792 7.155648 11.189752 8.006919 34 H 2.414119 4.133191 3.109911 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824488 2.746924 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409025 39 H 6.175170 5.882376 4.631258 2.673435 3.409732 40 H 3.766758 4.026795 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648542 6.840814 42 H 7.644919 10.048518 9.604234 13.825680 10.568111 43 H 6.509879 8.765168 8.638857 13.542564 9.826034 44 H 3.360263 5.081025 4.953754 9.799817 6.063665 45 H 2.558336 3.871794 3.485467 8.044570 4.414993 46 H 2.756293 4.798091 4.169253 8.518654 5.050778 47 H 2.703065 4.532844 4.421250 9.433381 5.597160 48 H 3.435157 5.726938 5.397136 10.189863 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968309 9.000090 8.949854 7.850095 6.650126 27 C 8.627744 9.521514 9.269802 8.058643 6.990216 28 C 10.014043 10.905857 10.628786 9.396882 8.355509 29 C 10.780563 11.773505 11.623183 10.445107 9.320362 30 C 10.267460 11.363721 11.377370 10.291981 9.074172 31 C 8.911801 10.034677 10.111073 9.076999 7.824287 32 H 7.857778 8.289028 8.012361 7.262584 6.775666 33 H 9.011304 9.968468 10.027312 9.136191 8.088048 34 H 5.030844 5.921349 5.768618 4.661699 3.471571 35 H 6.797866 8.064042 8.383722 7.524547 6.151347 36 H 2.940021 4.261493 5.278809 5.290272 4.290409 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150553 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175344 8.952794 8.569352 7.307116 6.342397 42 H 11.859153 12.839650 12.659854 11.461984 10.360774 43 H 11.003039 12.152175 12.248666 11.208367 9.957002 44 H 7.009259 8.164456 8.485026 7.726641 6.497994 45 H 5.333801 6.431461 6.739753 6.042074 4.861283 46 H 6.415247 7.394211 7.256320 6.089859 4.862513 47 H 6.811414 7.960731 8.092709 7.110422 5.798604 48 H 7.818389 8.910807 8.889411 7.764957 6.488748 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510014 5.415662 6.192556 6.978525 7.052486 33 H 3.027617 3.504121 3.871782 3.856803 3.417809 34 H 3.192660 3.612266 4.998906 5.878782 5.632190 35 H 2.761654 4.047872 5.008921 5.062021 4.101706 36 H 7.271857 8.290300 9.587220 10.018905 9.199184 37 H 8.272490 9.073942 10.447279 11.099681 10.461625 38 H 9.975701 10.540542 11.925854 12.764757 12.310671 39 H 8.076090 8.098274 9.380654 10.521401 10.511085 40 H 5.840851 6.068450 7.411631 8.423095 8.265754 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976414 4.906601 4.958908 4.029719 45 H 3.453155 4.465318 5.684102 6.108456 5.413440 46 H 3.330107 3.685638 4.786439 5.491672 5.258173 47 H 4.009355 4.749064 5.679866 6.002822 5.434004 48 H 2.665143 3.207544 3.967097 4.283927 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367491 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428420 4.980542 4.932099 0.000000 35 H 2.821925 7.100081 4.716068 3.479358 0.000000 36 H 7.828972 8.726841 8.489349 5.173014 5.219205 37 H 9.082133 8.318470 9.186186 5.559767 6.815242 38 H 10.966864 9.037756 10.804987 6.943627 8.936746 39 H 9.374903 7.315668 9.416727 4.961805 8.060795 40 H 7.074134 6.428970 7.512118 2.703600 5.604225 41 H 3.371227 5.059672 4.087973 3.175955 4.531264 42 H 3.392061 7.736225 4.618915 6.934166 6.071243 43 H 2.137743 7.857229 3.942996 6.552919 4.572525 44 H 2.796423 5.163138 2.685921 3.641472 2.566118 45 H 4.096029 4.612443 3.793745 2.552436 3.055016 46 H 4.260372 7.308494 6.156638 2.616853 3.063773 47 H 4.433686 8.528815 6.746339 3.864067 2.517576 48 H 3.080086 7.765519 5.621148 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324875 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304071 4.963808 4.307660 0.000000 40 H 4.757199 4.302146 4.962720 2.477870 0.000000 41 H 8.186046 8.732868 9.992842 7.244908 5.378735 42 H 11.087038 12.184208 13.835374 11.496074 9.443896 43 H 9.714277 11.113968 13.068398 11.479275 9.188708 44 H 5.967033 7.011913 8.965497 8.253137 6.074425 45 H 4.770639 5.427607 7.243588 6.627014 4.574470 46 H 5.814314 6.861340 8.425340 6.309370 3.968366 47 H 5.432842 7.012126 8.900830 7.515775 5.117362 48 H 6.732158 8.111853 9.907823 8.018684 5.635094 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955477 4.508715 0.000000 45 H 4.539952 7.164071 6.067125 1.773242 0.000000 46 H 3.523953 6.455656 6.093240 4.759036 4.400001 47 H 4.917070 6.926144 6.014926 4.912510 4.844437 48 H 3.562908 5.188881 4.586888 4.420657 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970518017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426483482 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000019 0.000009 -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 3.66D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2429 95. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000252 -0.000003015 -0.000001860 2 9 -0.000000501 -0.000001546 -0.000000890 3 9 0.000002141 0.000002685 0.000001314 4 8 0.000000690 0.000000719 0.000000441 5 7 -0.000002126 0.000000582 0.000001006 6 7 -0.000002313 0.000001472 0.000001356 7 7 -0.000002639 0.000002146 0.000002085 8 7 0.000000447 -0.000000857 -0.000000738 9 7 0.000000097 0.000001879 0.000001189 10 6 -0.000002730 0.000002406 0.000001829 11 6 -0.000002333 0.000001098 0.000001142 12 6 -0.000001367 -0.000000267 0.000000049 13 6 -0.000000010 -0.000000184 -0.000000105 14 6 0.000000824 -0.000001194 -0.000001004 15 6 0.000002246 -0.000001162 -0.000001206 16 6 0.000000419 -0.000001684 -0.000001077 17 6 -0.000000364 -0.000002599 -0.000001585 18 6 -0.000000018 -0.000001425 -0.000000861 19 6 0.000000110 0.000001312 0.000000866 20 6 0.000000009 -0.000000706 -0.000000528 21 6 -0.000000727 -0.000001144 -0.000000531 22 6 -0.000000818 -0.000000406 -0.000000131 23 6 0.000000142 0.000000588 0.000000366 24 6 0.000000798 0.000001054 0.000000490 25 6 0.000000754 0.000000410 0.000000070 26 6 0.000000529 0.000000188 -0.000000001 27 6 0.000001157 0.000001282 0.000000648 28 6 0.000001484 0.000001669 0.000000711 29 6 0.000001140 0.000000922 0.000000384 30 6 0.000000437 -0.000000162 -0.000000138 31 6 0.000000199 -0.000000481 -0.000000421 32 1 -0.000003034 0.000003024 0.000002539 33 1 -0.000002316 0.000000762 0.000000857 34 1 0.000000551 0.000000499 0.000000134 35 1 0.000000374 -0.000001958 -0.000001322 36 1 -0.000000739 -0.000003171 -0.000001925 37 1 -0.000001303 -0.000001977 -0.000000988 38 1 -0.000001261 -0.000000780 -0.000000233 39 1 0.000001372 0.000001896 0.000000939 40 1 0.000001337 0.000000680 0.000000198 41 1 0.000001471 0.000001878 0.000000924 42 1 0.000001392 0.000001225 0.000000507 43 1 0.000000180 -0.000000750 -0.000000510 44 1 -0.000001835 -0.000001015 -0.000000250 45 1 -0.000001696 -0.000000674 -0.000000112 46 1 0.000002731 -0.000000406 -0.000000781 47 1 0.000002746 -0.000001888 -0.000001749 48 1 0.000002606 -0.000000923 -0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003171 RMS 0.000001353 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 0.000000033 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 17 96 DE= -1.86D-11 DEPred=-2.09D-11 R= 8.93D-01 Trust test= 8.93D-01 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00234 0.00289 0.00344 0.00458 0.00747 Eigenvalues --- 0.00870 0.00964 0.01495 0.01603 0.01656 Eigenvalues --- 0.01813 0.01900 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02155 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02237 0.02242 0.02289 0.02294 0.02445 Eigenvalues --- 0.02492 0.02576 0.03211 0.03580 0.04697 Eigenvalues --- 0.04827 0.04896 0.05233 0.05535 0.05568 Eigenvalues --- 0.05639 0.06056 0.06460 0.06729 0.07300 Eigenvalues --- 0.07386 0.08463 0.08482 0.09378 0.12705 Eigenvalues --- 0.15260 0.15660 0.15797 0.15899 0.15988 Eigenvalues --- 0.15998 0.16001 0.16003 0.16009 0.16016 Eigenvalues --- 0.16034 0.16098 0.16163 0.17130 0.18442 Eigenvalues --- 0.19375 0.20580 0.21193 0.22011 0.22088 Eigenvalues --- 0.22631 0.22962 0.23449 0.23695 0.23967 Eigenvalues --- 0.24383 0.24744 0.24919 0.24969 0.25064 Eigenvalues --- 0.25240 0.25604 0.25785 0.25966 0.27543 Eigenvalues --- 0.28033 0.29572 0.29763 0.30247 0.30572 Eigenvalues --- 0.31876 0.33573 0.34392 0.34470 0.34567 Eigenvalues --- 0.34615 0.34764 0.34916 0.34980 0.35302 Eigenvalues --- 0.35365 0.35387 0.35412 0.35430 0.35452 Eigenvalues --- 0.35679 0.35926 0.36013 0.36601 0.37073 Eigenvalues --- 0.41186 0.41464 0.42198 0.42296 0.42394 Eigenvalues --- 0.42874 0.43761 0.45381 0.46211 0.46596 Eigenvalues --- 0.46866 0.46922 0.47172 0.47317 0.47772 Eigenvalues --- 0.48072 0.48330 0.49610 0.50449 0.52262 Eigenvalues --- 0.53001 0.54129 0.54628 0.55986 0.59384 Eigenvalues --- 0.64020 0.67668 1.25975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.17299003D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34317851D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 -0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 -0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 -0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10193 0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 -0.00000 0.00000 -0.00000 -0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 -0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 -0.00000 0.00000 0.00000 0.00000 0.00856 D9 3.06121 -0.00000 0.00000 -0.00000 -0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05365 0.00000 0.00000 0.00000 0.00000 -3.05365 D13 0.09598 0.00000 0.00000 0.00000 0.00000 0.09598 D14 -1.55612 -0.00000 0.00000 -0.00002 -0.00002 -1.55614 D15 2.58756 -0.00000 0.00000 -0.00002 -0.00002 2.58754 D16 0.53857 -0.00000 0.00000 -0.00002 -0.00002 0.53855 D17 1.47769 -0.00000 0.00000 -0.00002 -0.00002 1.47768 D18 -0.66181 -0.00000 0.00000 -0.00002 -0.00002 -0.66183 D19 -2.71080 -0.00000 0.00000 -0.00002 -0.00002 -2.71082 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D21 3.12922 -0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 -0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00877 D27 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 -0.00000 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-0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000023 0.000004 NO Predicted change in Energy=-9.698229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995623 7.983383 6.705345 2 9 0 -2.015820 10.796396 2.824373 3 9 0 2.461902 9.478487 0.052735 4 8 0 1.049061 8.394235 4.505518 5 7 0 1.083589 11.158335 5.096602 6 7 0 2.107069 10.873406 5.928144 7 7 0 2.704451 12.485577 4.457014 8 7 0 -0.529293 7.361554 6.476197 9 7 0 3.815250 4.266445 11.913520 10 6 0 3.051373 11.696177 5.506347 11 6 0 1.457809 12.111874 4.225239 12 6 0 -0.144640 10.403717 5.144055 13 6 0 -0.084437 9.167520 4.203923 14 6 0 -1.387743 8.321471 4.371863 15 6 0 -1.376302 7.099210 3.446649 16 6 0 -1.519539 7.873714 5.799364 17 6 0 -2.201487 7.296344 8.061287 18 6 0 -0.888086 7.035864 7.764222 19 6 0 3.016505 4.738429 11.211704 20 6 0 0.111994 6.451377 8.664037 21 6 0 -0.089781 6.418167 10.052226 22 6 0 0.857423 5.854158 10.892027 23 6 0 2.034944 5.317662 10.349719 24 6 0 2.252423 5.352701 8.965001 25 6 0 1.295664 5.916006 8.134339 26 6 0 0.061835 9.644874 2.768031 27 6 0 1.202548 9.324511 2.032175 28 6 0 1.349005 9.801971 0.737665 29 6 0 0.392142 10.601093 0.127930 30 6 0 -0.751300 10.927089 0.851522 31 6 0 -0.895476 10.448481 2.144773 32 1 0 4.023666 11.731588 5.978951 33 1 0 0.798777 12.498477 3.461006 34 1 0 0.851649 7.943415 5.351499 35 1 0 -2.242825 8.955951 4.124740 36 1 0 -2.739601 7.103852 8.978918 37 1 0 -0.985793 6.852580 10.484245 38 1 0 0.697609 5.833784 11.965111 39 1 0 3.164686 4.936688 8.549750 40 1 0 1.455259 5.938362 7.061683 41 1 0 1.971916 8.707464 2.479580 42 1 0 0.541088 10.957474 -0.885620 43 1 0 -1.532121 11.548541 0.425907 44 1 0 -0.974357 11.057416 4.872950 45 1 0 -0.277745 10.078348 6.176999 46 1 0 -0.497676 6.482886 3.650284 47 1 0 -2.273083 6.493714 3.600655 48 1 0 -1.346266 7.412251 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892341 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622500 4.241476 4.795727 0.000000 5 N 5.413718 3.860099 5.492015 2.826804 0.000000 6 N 5.915550 5.161157 6.049144 3.047874 1.349132 7 N 7.603656 5.272552 5.338454 4.413813 2.190396 8 N 2.553814 5.229122 7.395236 2.727857 4.349737 9 N 9.344983 12.619597 13.025941 8.920143 10.071270 10 C 7.196430 5.803364 5.916715 3.989202 2.080706 11 C 6.559606 3.969762 5.035149 3.750530 1.344824 12 C 4.052622 3.006066 5.794105 2.422946 1.442306 13 C 4.016753 2.878652 4.879846 1.404901 2.474774 14 C 2.853896 2.985709 5.900281 2.441551 3.831518 15 C 3.744738 3.803340 5.649020 2.946299 5.024929 16 C 1.735412 4.199873 7.172929 2.922787 4.249575 17 C 1.715008 6.301595 9.520811 4.941145 5.873334 18 C 2.541795 6.309951 8.755333 4.027016 5.291357 19 C 8.184294 11.505241 12.136652 7.887248 9.074460 20 C 3.980050 7.583433 9.425497 4.684663 5.985486 21 C 4.700577 8.667200 10.764128 5.997313 6.957312 22 C 6.075184 9.887784 11.541246 6.875770 7.859541 23 C 6.759743 10.151652 11.114074 6.677720 7.912886 24 C 6.290351 9.249812 9.823160 5.530461 7.073617 25 C 4.973048 7.935986 8.908631 4.401224 6.062576 26 C 5.254621 2.376096 3.627787 2.357450 2.959188 27 C 6.423533 3.626557 2.351142 2.646960 3.573202 28 C 7.602386 4.082314 1.346221 4.033411 4.572801 29 C 7.848041 3.620392 2.355802 4.946215 5.047408 30 C 6.926012 2.346963 3.614025 4.796701 4.630443 31 C 5.593402 1.355755 4.073021 3.684327 3.624072 32 H 7.990438 6.877597 6.529594 4.707144 3.122692 33 H 6.731217 3.350275 4.847951 4.242458 2.133606 34 H 4.078725 4.769512 5.746848 0.978721 3.233339 35 H 2.858691 2.264889 6.244095 3.361105 4.106098 36 H 2.451174 7.213679 10.600532 6.002529 6.791759 37 H 4.426987 8.676882 11.295946 6.500962 7.200595 38 H 6.776863 10.749107 12.581784 7.894616 8.699209 39 H 7.115728 9.692975 9.660285 5.725934 7.413776 40 H 4.911155 7.321453 7.916512 3.567953 5.589973 41 H 6.561846 4.514926 2.593094 2.248155 3.693873 42 H 8.886861 4.508634 2.599507 5.991043 6.010128 43 H 7.367736 2.559751 4.514045 5.766747 5.367457 44 H 4.110093 2.312887 6.126611 3.364782 2.072522 45 H 3.472015 3.844034 6.735883 2.718547 2.046182 46 H 4.221923 4.646855 5.538509 2.603281 5.143156 47 H 3.518563 4.379711 6.626967 3.932861 5.938333 48 H 4.645930 3.475780 4.927472 3.337082 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425367 6.386690 0.000000 9 N 9.077144 11.152914 7.617036 0.000000 10 C 1.321581 1.358163 5.705325 9.840544 0.000000 11 C 2.203459 1.321926 5.619691 11.234676 2.086501 12 C 2.430143 3.594925 3.343249 9.958538 3.466440 13 C 3.268896 4.341825 2.936433 9.933075 4.233641 14 C 4.598705 5.838927 2.467104 10.019529 5.690470 15 C 5.704055 6.832739 3.156645 10.327859 6.706621 16 C 4.708186 6.396348 1.304223 8.880049 5.965762 17 C 5.992439 7.999196 2.304994 7.760226 7.312919 18 C 5.202774 7.317330 1.376160 6.856218 6.506601 19 C 8.147454 10.283069 6.471359 1.163318 8.997920 20 C 5.569539 7.799451 2.454856 5.389543 6.791089 21 C 6.456264 8.713643 3.724397 4.831521 7.641286 22 C 7.169002 9.423195 4.867728 3.508992 8.243067 23 C 7.100832 9.303290 5.075133 2.592301 8.073217 24 C 6.302524 8.450101 4.238818 3.509437 7.269134 25 C 5.486482 7.659417 2.858235 4.832347 6.587810 26 C 3.959620 4.231510 4.394710 11.254136 4.543518 27 C 4.289033 4.257686 5.157693 11.404000 4.594869 28 C 5.353850 4.782523 6.512633 12.713149 5.406145 29 C 6.054553 5.257282 7.186386 13.811067 6.099024 30 C 5.826255 5.231698 6.663280 13.696181 6.059638 31 C 4.848685 4.738744 5.331458 12.483466 5.332406 32 H 2.100572 2.150610 6.330394 9.538915 1.081648 33 H 3.230983 2.150300 6.102715 12.178278 3.146632 34 H 3.239359 4.986403 1.873634 8.084748 4.352699 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856163 8.890910 3.348953 7.721972 8.166002 37 H 6.818423 9.037482 4.065944 5.637458 8.033593 38 H 7.989326 10.229628 5.828169 3.489828 9.034572 39 H 6.575408 8.599304 4.881094 3.491046 7.413895 40 H 5.105333 7.156173 2.511318 5.648468 6.174066 41 H 4.074576 4.326776 4.903108 10.588662 4.388503 42 H 6.991906 5.963134 8.262730 14.809051 6.906841 43 H 6.631299 5.922533 7.425801 14.614669 6.844055 44 H 3.262281 3.968157 4.053132 10.891614 4.125010 45 H 2.526140 4.200785 2.744771 9.134467 3.761672 46 H 5.590170 6.851038 2.959534 9.580971 6.574125 47 H 6.616996 7.836556 3.473139 10.541928 7.684212 48 H 6.029481 6.810231 4.157810 11.271603 6.880564 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323883 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413361 2.953082 2.505770 1.501871 2.481056 17 C 7.162056 4.732507 4.781470 3.914705 4.691980 18 C 6.617666 4.331330 4.226765 3.662041 4.345549 19 C 10.276571 8.882831 8.851084 8.889264 9.228549 20 C 7.318154 5.298785 5.225767 4.916220 5.464050 21 C 8.292593 6.322796 6.462323 6.129747 6.764066 22 C 9.163271 7.398769 7.523045 7.323998 7.872314 23 C 9.165351 7.597201 7.555395 7.514813 7.903346 24 C 8.293563 6.771876 6.533117 6.569728 6.831555 25 C 7.327765 5.581740 5.284429 5.209910 5.523931 26 C 3.187208 2.502791 1.520213 2.534748 3.001527 27 C 3.555851 3.558566 2.529320 3.631781 3.688248 28 C 4.184575 4.691412 3.804238 4.784252 4.697959 29 C 4.495114 5.048624 4.346950 5.135721 5.138529 30 C 4.203076 4.366669 3.844396 4.425732 4.666688 31 C 3.554317 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551896 33 H 1.080665 2.847931 3.525233 4.801865 5.820933 34 H 4.360269 2.662463 1.921359 2.473356 3.050394 35 H 4.864632 2.745434 2.170177 1.093068 2.158276 36 H 8.080595 5.685869 5.840309 4.953290 5.697772 37 H 8.532674 6.468056 6.753802 6.299240 7.052736 38 H 9.994896 8.253513 8.483009 8.258008 8.858138 39 H 8.549744 7.241464 6.880622 7.045290 7.165104 40 H 6.793944 5.116285 4.578746 4.582249 4.736431 41 H 3.860264 3.802171 2.722792 3.875181 3.838264 42 H 5.319201 6.093755 5.431267 6.189509 6.109922 43 H 4.867438 5.049420 4.694513 5.099548 5.380121 44 H 2.728890 1.090528 2.193459 2.812005 4.226499 45 H 3.310098 1.091126 2.181744 2.752677 4.187709 46 H 5.986652 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769028 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716843 1.403169 22 C 5.971915 4.410206 3.771789 2.451261 2.424102 23 C 6.314545 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942850 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202886 6.705507 27 C 4.868909 7.214645 6.516518 10.420477 7.309295 28 C 6.129235 8.515844 7.875813 11.752681 8.693909 29 C 6.577103 8.976995 8.524248 12.810470 9.495459 30 C 5.864677 8.201589 7.933837 12.642359 9.045036 31 C 4.513858 6.829844 6.574513 11.406907 7.713147 32 H 6.755928 7.922123 7.025833 8.792061 7.098696 33 H 5.677230 7.564810 7.155649 11.189726 8.006911 34 H 2.414119 4.133193 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611605 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026800 2.681295 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648544 6.840815 42 H 7.644918 10.048519 9.604235 13.825681 10.568112 43 H 6.509880 8.765172 8.638859 13.542564 9.826035 44 H 3.360272 5.081043 4.953764 9.799815 6.063670 45 H 2.558334 3.871804 3.485470 8.044567 4.414994 46 H 2.756293 4.798087 4.169255 8.518666 5.050783 47 H 2.703063 4.532834 4.421248 9.433389 5.597162 48 H 3.435157 5.726933 5.397137 10.189873 6.503154 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968319 9.000099 8.949855 7.850087 6.650117 27 C 8.627755 9.521524 9.269803 8.058634 6.990206 28 C 10.014054 10.905867 10.628787 9.396873 8.355499 29 C 10.780573 11.773515 11.623184 10.445099 9.320353 30 C 10.267470 11.363730 11.377371 10.291973 9.074164 31 C 8.911811 10.034685 10.111073 9.076990 7.824278 32 H 7.857763 8.289004 8.012307 7.262506 6.775595 33 H 9.011319 9.968474 10.027291 9.136146 8.088007 34 H 5.030854 5.921357 5.768619 4.661691 3.471561 35 H 6.797869 8.064045 8.383722 7.524545 6.151345 36 H 2.940017 4.261491 5.278811 5.290277 4.290414 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175355 8.952805 8.569353 7.307107 6.342386 42 H 11.859164 12.839660 12.659855 11.461975 10.360765 43 H 11.003049 12.152184 12.248666 11.208360 9.956994 44 H 7.009279 8.164471 8.485025 7.726627 6.497980 45 H 5.333819 6.431475 6.739751 6.042056 4.861263 46 H 6.415249 7.394216 7.256331 6.089875 4.862527 47 H 6.811408 7.960729 8.092716 7.110437 5.798620 48 H 7.818391 8.910811 8.889420 7.764969 6.488758 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510035 5.415696 6.192601 6.978569 7.052520 33 H 3.027598 3.504090 3.871754 3.856788 3.417807 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761654 4.047870 5.008919 5.062019 4.101706 36 H 7.271861 8.290302 9.587221 10.018907 9.199188 37 H 8.272509 9.073961 10.447298 11.099700 10.461643 38 H 9.975715 10.540558 11.925870 12.764772 12.310685 39 H 8.076074 8.098257 9.380638 10.521385 10.511069 40 H 5.840831 6.068428 7.411611 8.423076 8.265737 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976415 4.906602 4.958908 4.029718 45 H 3.453155 4.465322 5.684106 6.108458 5.413440 46 H 3.330103 3.685630 4.786429 5.491665 5.258168 47 H 4.009353 4.749058 5.679859 6.002817 5.434002 48 H 2.665142 3.207539 3.967090 4.283920 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367515 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428419 4.980526 4.932074 0.000000 35 H 2.821926 7.100082 4.716076 3.479358 0.000000 36 H 7.828977 8.726828 8.489373 5.173017 5.219205 37 H 9.082151 8.318478 9.186226 5.559784 6.815248 38 H 10.966877 9.037747 10.805007 6.943640 8.936749 39 H 9.374888 7.315567 9.416660 4.961790 8.060791 40 H 7.074117 6.428879 7.512054 2.703574 5.604221 41 H 3.371227 5.059703 4.087937 3.175955 4.531262 42 H 3.392060 7.736274 4.618902 6.934166 6.071242 43 H 2.137743 7.857262 3.943005 6.552919 4.572525 44 H 2.796422 5.163136 2.685935 3.641471 2.566123 45 H 4.096028 4.612436 3.793751 2.552434 3.055009 46 H 4.260370 7.308494 6.156618 2.616860 3.063773 47 H 4.433686 8.528814 6.746333 3.864070 2.517577 48 H 3.080085 7.765531 5.621135 3.718299 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324864 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304078 4.963808 4.307661 0.000000 40 H 4.757207 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732887 9.992858 7.244890 5.378711 42 H 11.087039 12.184226 13.835389 11.496058 9.443877 43 H 9.714281 11.113986 13.068411 11.479260 9.188692 44 H 5.967054 7.011948 8.965520 8.253111 6.074397 45 H 4.770651 5.427641 7.243609 6.626986 4.574435 46 H 5.814308 6.861338 8.425342 6.309390 3.968388 47 H 5.432828 7.012113 8.900823 7.515797 5.117388 48 H 6.732151 8.111852 9.907825 8.018699 5.635109 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955476 4.508713 0.000000 45 H 4.539957 7.164073 6.067123 1.773242 0.000000 46 H 3.523943 6.455648 6.093237 4.759040 4.400001 47 H 4.917063 6.926137 6.014925 4.912515 4.844433 48 H 3.562903 5.188874 4.586885 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737623 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969787620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425753323 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000013 -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 4.00D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2255 855. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2559. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3117 1520. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000228 -0.000003038 -0.000001902 2 9 -0.000000417 -0.000001585 -0.000000947 3 9 0.000002220 0.000002687 0.000001253 4 8 0.000000632 0.000000799 0.000000206 5 7 -0.000001970 0.000001004 0.000000681 6 7 -0.000002085 0.000001340 0.000001382 7 7 -0.000002989 0.000002220 0.000001771 8 7 0.000000289 -0.000000904 -0.000000630 9 7 0.000000060 0.000001897 0.000001149 10 6 -0.000002711 0.000002131 0.000002215 11 6 -0.000002517 0.000001098 0.000001260 12 6 -0.000001464 -0.000000500 -0.000000018 13 6 0.000000221 -0.000000057 -0.000000171 14 6 0.000000757 -0.000001328 -0.000000932 15 6 0.000002320 -0.000001018 -0.000001075 16 6 0.000000390 -0.000001682 -0.000001134 17 6 -0.000000392 -0.000002529 -0.000001646 18 6 0.000000093 -0.000001452 -0.000000880 19 6 0.000000133 0.000001303 0.000000869 20 6 0.000000016 -0.000000713 -0.000000422 21 6 -0.000000710 -0.000001094 -0.000000688 22 6 -0.000000534 -0.000000516 -0.000000202 23 6 -0.000000076 0.000000688 0.000000430 24 6 0.000000733 0.000001051 0.000000525 25 6 0.000000744 0.000000349 0.000000121 26 6 0.000000499 0.000000223 0.000000076 27 6 0.000001262 0.000001297 0.000000562 28 6 0.000001313 0.000001651 0.000000932 29 6 0.000001206 0.000000943 0.000000299 30 6 0.000000528 -0.000000173 -0.000000208 31 6 0.000000038 -0.000000480 -0.000000248 32 1 -0.000002936 0.000003069 0.000002543 33 1 -0.000002217 0.000000717 0.000000984 34 1 0.000000582 0.000000361 0.000000309 35 1 0.000000332 -0.000001950 -0.000001343 36 1 -0.000000676 -0.000003200 -0.000001872 37 1 -0.000001328 -0.000001926 -0.000000985 38 1 -0.000001253 -0.000000758 -0.000000256 39 1 0.000001352 0.000001871 0.000000953 40 1 0.000001311 0.000000681 0.000000169 41 1 0.000001449 0.000001889 0.000000916 42 1 0.000001373 0.000001225 0.000000535 43 1 0.000000153 -0.000000747 -0.000000517 44 1 -0.000001834 -0.000001000 -0.000000355 45 1 -0.000001708 -0.000000581 -0.000000035 46 1 0.000002709 -0.000000406 -0.000000798 47 1 0.000002720 -0.000001933 -0.000001768 48 1 0.000002609 -0.000000923 -0.000001111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003200 RMS 0.000001353 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 0.000000046 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 17 97 DE= 2.59D-11 DEPred=-9.70D-12 R=-2.67D+00 Trust test=-2.67D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00296 0.00350 0.00478 0.00693 Eigenvalues --- 0.00876 0.00966 0.01497 0.01606 0.01655 Eigenvalues --- 0.01813 0.01900 0.02044 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02288 0.02296 0.02443 Eigenvalues --- 0.02493 0.02593 0.03212 0.03581 0.04698 Eigenvalues --- 0.04831 0.04900 0.05231 0.05530 0.05560 Eigenvalues --- 0.05638 0.06053 0.06466 0.06709 0.07234 Eigenvalues --- 0.07377 0.08454 0.08490 0.09375 0.12685 Eigenvalues --- 0.15129 0.15670 0.15792 0.15899 0.15988 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16016 Eigenvalues --- 0.16033 0.16103 0.16153 0.17068 0.18432 Eigenvalues --- 0.19336 0.20609 0.21158 0.22010 0.22122 Eigenvalues --- 0.22664 0.22963 0.23429 0.23705 0.23961 Eigenvalues --- 0.24392 0.24748 0.24920 0.24969 0.25065 Eigenvalues --- 0.25227 0.25606 0.25788 0.25956 0.27547 Eigenvalues --- 0.28010 0.29579 0.29760 0.30253 0.30566 Eigenvalues --- 0.31871 0.33580 0.34395 0.34469 0.34571 Eigenvalues --- 0.34616 0.34765 0.34900 0.34979 0.35302 Eigenvalues --- 0.35364 0.35388 0.35412 0.35431 0.35452 Eigenvalues --- 0.35678 0.35925 0.36007 0.36603 0.37076 Eigenvalues --- 0.41141 0.41475 0.42156 0.42291 0.42422 Eigenvalues --- 0.42885 0.43718 0.45381 0.46272 0.46591 Eigenvalues --- 0.46865 0.46968 0.47179 0.47294 0.47762 Eigenvalues --- 0.48073 0.48284 0.49612 0.50446 0.52281 Eigenvalues --- 0.52993 0.54140 0.54736 0.55994 0.59450 Eigenvalues --- 0.63933 0.67594 1.25970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.04566666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51560226D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 -0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 -0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 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 0.000022 0.000004 NO Predicted change in Energy=-1.041253D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983395 6.705350 2 9 0 -2.015820 10.796385 2.824370 3 9 0 2.461919 9.478502 0.052748 4 8 0 1.049064 8.394233 4.505522 5 7 0 1.083581 11.158342 5.096597 6 7 0 2.107075 10.873412 5.928121 7 7 0 2.704419 12.485608 4.457003 8 7 0 -0.529293 7.361546 6.476196 9 7 0 3.815241 4.266421 11.913516 10 6 0 3.051365 11.696199 5.506321 11 6 0 1.457778 12.111897 4.225241 12 6 0 -0.144642 10.403713 5.144056 13 6 0 -0.084434 9.167516 4.203925 14 6 0 -1.387739 8.321465 4.371863 15 6 0 -1.376293 7.099203 3.446651 16 6 0 -1.519537 7.873710 5.799364 17 6 0 -2.201483 7.296357 8.061292 18 6 0 -0.888085 7.035865 7.764224 19 6 0 3.016498 4.738410 11.211702 20 6 0 0.111993 6.451374 8.664038 21 6 0 -0.089768 6.418191 10.052229 22 6 0 0.857434 5.854177 10.892029 23 6 0 2.034938 5.317649 10.349718 24 6 0 2.252404 5.352661 8.964997 25 6 0 1.295647 5.915972 8.134336 26 6 0 0.061840 9.644872 2.768034 27 6 0 1.202558 9.324516 2.032183 28 6 0 1.349018 9.801979 0.737674 29 6 0 0.392154 10.601097 0.127936 30 6 0 -0.751293 10.927086 0.851524 31 6 0 -0.895473 10.448475 2.144773 32 1 0 4.023664 11.731612 5.978911 33 1 0 0.798732 12.498503 3.461023 34 1 0 0.851651 7.943410 5.351502 35 1 0 -2.242822 8.955942 4.124737 36 1 0 -2.739595 7.103871 8.978926 37 1 0 -0.985767 6.852628 10.484251 38 1 0 0.697631 5.833823 11.965116 39 1 0 3.164655 4.936623 8.549744 40 1 0 1.455232 5.938308 7.061678 41 1 0 1.971927 8.707472 2.479589 42 1 0 0.541102 10.957480 -0.885613 43 1 0 -1.532116 11.548534 0.425907 44 1 0 -0.974364 11.057406 4.872953 45 1 0 -0.277741 10.078346 6.177002 46 1 0 -0.497666 6.482881 3.650289 47 1 0 -2.273073 6.493705 3.600654 48 1 0 -1.346253 7.412242 2.399758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892333 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622497 4.241476 4.795727 0.000000 5 N 5.413708 3.860093 5.492003 2.826811 0.000000 6 N 5.915552 5.161150 6.049107 3.047869 1.349132 7 N 7.603645 5.272535 5.338441 4.413832 2.190396 8 N 2.553814 5.229122 7.395238 2.727858 4.349749 9 N 9.344982 12.619599 13.025939 8.920142 10.071292 10 C 7.196428 5.803351 5.916678 3.989208 2.080706 11 C 6.559589 3.969748 5.035154 3.750551 1.344824 12 C 4.052609 3.006068 5.794100 2.422946 1.442306 13 C 4.016748 2.878652 4.879846 1.404900 2.474775 14 C 2.853897 2.985707 5.900285 2.441551 3.831519 15 C 3.744746 3.803338 5.649028 2.946297 5.024929 16 C 1.735412 4.199870 7.172932 2.922787 4.249577 17 C 1.715008 6.301589 9.520812 4.941142 5.873329 18 C 2.541795 6.309948 8.755334 4.027015 5.291362 19 C 8.184294 11.505242 12.136650 7.887248 9.074480 20 C 3.980050 7.583432 9.425496 4.684663 5.985497 21 C 4.700578 8.667191 10.764118 5.997303 6.957304 22 C 6.075184 9.887777 11.541236 6.875761 7.859539 23 C 6.759742 10.151652 11.114072 6.677720 7.912905 24 C 6.290349 9.249820 9.823169 5.530471 7.073656 25 C 4.973047 7.935993 8.908641 4.401236 6.062613 26 C 5.254618 2.376096 3.627787 2.357450 2.959181 27 C 6.423533 3.626557 2.351142 2.646959 3.573193 28 C 7.602386 4.082313 1.346221 4.033411 4.572788 29 C 7.848040 3.620392 2.355802 4.946215 5.047394 30 C 6.926009 2.346963 3.614025 4.796700 4.630431 31 C 5.593397 1.355755 4.073021 3.684327 3.624062 32 H 7.990443 6.877583 6.529545 4.707146 3.122692 33 H 6.731192 3.350259 4.847983 4.242485 2.133606 34 H 4.078723 4.769513 5.746848 0.978721 3.233351 35 H 2.858691 2.264887 6.244098 3.361105 4.106097 36 H 2.451175 7.213672 10.600532 6.002526 6.791751 37 H 4.426989 8.676866 11.295929 6.500945 7.200568 38 H 6.776864 10.749096 12.581769 7.894603 8.699196 39 H 7.115726 9.692989 9.660302 5.725951 7.413830 40 H 4.911151 7.321467 7.916533 3.567979 5.590029 41 H 6.561847 4.514926 2.593094 2.248154 3.693867 42 H 8.886860 4.508634 2.599507 5.991043 6.010114 43 H 7.367731 2.559751 4.514045 5.766746 5.367445 44 H 4.110072 2.312888 6.126611 3.364782 2.072521 45 H 3.472006 3.844039 6.735877 2.718546 2.046183 46 H 4.221930 4.646854 5.538520 2.603279 5.143159 47 H 3.518577 4.379708 6.626975 3.932860 5.938334 48 H 4.645938 3.475778 4.927481 3.337078 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425384 6.386709 0.000000 9 N 9.077175 11.152962 7.617035 0.000000 10 C 1.321581 1.358163 5.705347 9.840592 0.000000 11 C 2.203459 1.321926 5.619705 11.234709 2.086501 12 C 2.430144 3.594924 3.343252 9.958544 3.466440 13 C 3.268890 4.341830 2.936434 9.933075 4.233639 14 C 4.598706 5.838930 2.467103 10.019527 5.690471 15 C 5.704051 6.832744 3.156640 10.327850 6.706621 16 C 4.708195 6.396354 1.304223 8.880048 5.965771 17 C 5.992446 7.999195 2.304994 7.760226 7.312926 18 C 5.202790 7.317343 1.376159 6.856218 6.506620 19 C 8.147486 10.283114 6.471358 1.163318 8.997967 20 C 5.569562 7.799475 2.454855 5.389542 6.791117 21 C 6.456267 8.713644 3.724394 4.831521 7.641293 22 C 7.169011 9.423206 4.867726 3.508992 8.243082 23 C 7.100861 9.303330 5.075132 2.592301 8.073259 24 C 6.302574 8.450164 4.238819 3.509436 7.269199 25 C 5.486530 7.659474 2.858237 4.832346 6.587870 26 C 3.959601 4.231504 4.394711 11.254136 4.543502 27 C 4.289005 4.257680 5.157695 11.403999 4.594845 28 C 5.353817 4.782508 6.512635 12.713147 5.406112 29 C 6.054524 5.257259 7.186388 13.811066 6.098990 30 C 5.826233 5.231675 6.663280 13.696181 6.059610 31 C 4.848668 4.738728 5.331458 12.483467 5.332386 32 H 2.100572 2.150610 6.330418 9.538976 1.081648 33 H 3.230984 2.150299 6.102725 12.178306 3.146632 34 H 3.239366 4.986427 1.873636 8.084747 4.352716 35 H 5.084337 6.086389 3.317777 10.925054 6.119329 36 H 6.856169 8.890904 3.348953 7.721970 8.166007 37 H 6.818408 9.037459 4.065940 5.637459 8.033579 38 H 7.989324 10.229625 5.828166 3.489829 9.034575 39 H 6.575473 8.599391 4.881096 3.491045 7.413981 40 H 5.105399 7.156252 2.511321 5.648468 6.174146 41 H 4.074547 4.326779 4.903110 10.588660 4.388482 42 H 6.991874 5.963108 8.262731 14.809050 6.906804 43 H 6.631279 5.922506 7.425801 14.614669 6.844027 44 H 3.262285 3.968152 4.053130 10.891617 4.125010 45 H 2.526147 4.200785 2.744776 9.134471 3.761676 46 H 5.590166 6.851049 2.959527 9.580959 6.574128 47 H 6.616996 7.836560 3.473134 10.541918 7.684214 48 H 6.029470 6.810231 4.157805 11.271593 6.880556 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810789 3.913814 2.553485 1.532995 0.000000 16 C 5.413363 2.953079 2.505770 1.501871 2.481056 17 C 7.162046 4.732497 4.781466 3.914705 4.691985 18 C 6.617671 4.331326 4.226762 3.662040 4.345549 19 C 10.276602 8.882836 8.851084 8.889262 9.228541 20 C 7.318168 5.298785 5.225766 4.916219 5.464047 21 C 8.292586 6.322781 6.462312 6.129743 6.764066 22 C 9.163271 7.398759 7.523036 7.323994 7.872311 23 C 9.165377 7.597205 7.555394 7.514811 7.903339 24 C 8.293611 6.771894 6.533126 6.569728 6.831544 25 C 7.327810 5.581758 5.284439 5.209911 5.523920 26 C 3.187210 2.502790 1.520213 2.534749 3.001529 27 C 3.555859 3.558563 2.529320 3.631784 3.688253 28 C 4.184576 4.691408 3.804238 4.784255 4.697966 29 C 4.495107 5.048621 4.346950 5.135723 5.138534 30 C 4.203064 4.366667 3.844396 4.425733 4.666691 31 C 3.554309 3.092159 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157677 6.595074 7.551893 33 H 1.080665 2.847929 3.525246 4.801868 5.820943 34 H 4.360291 2.662466 1.921360 2.473356 3.050389 35 H 4.864626 2.745434 2.170178 1.093068 2.158276 36 H 8.080581 5.685857 5.840304 4.953290 5.697778 37 H 8.532645 6.468027 6.753784 6.299235 7.052739 38 H 9.994884 8.253495 8.482996 8.258004 8.858137 39 H 8.549813 7.241493 6.880637 7.045292 7.165090 40 H 6.794011 5.116318 4.578767 4.582251 4.736415 41 H 3.860280 3.802168 2.722792 3.875185 3.838270 42 H 5.319192 6.093752 5.431267 6.189512 6.109928 43 H 4.867421 5.049419 4.694513 5.099547 5.380123 44 H 2.728882 1.090528 2.193458 2.812000 4.226494 45 H 3.310095 1.091126 2.181745 2.752681 4.187711 46 H 5.986665 4.210569 2.772101 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032218 2.500760 3.716843 1.403169 22 C 5.971913 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217454 5.715871 10.202886 6.705506 27 C 4.868911 7.214644 6.516518 10.420476 7.309295 28 C 6.129236 8.515843 7.875813 11.752680 8.693909 29 C 6.577104 8.976993 8.524247 12.810470 9.495459 30 C 5.864676 8.201586 7.933835 12.642359 9.045035 31 C 4.513857 6.829840 6.574510 11.406907 7.713146 32 H 6.755940 7.922137 7.025857 8.792119 7.098732 33 H 5.677228 7.564793 7.155649 11.189752 8.006919 34 H 2.414119 4.133191 3.109911 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824488 2.746924 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409025 39 H 6.175170 5.882377 4.631258 2.673435 3.409732 40 H 3.766758 4.026796 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648542 6.840815 42 H 7.644919 10.048518 9.604234 13.825680 10.568111 43 H 6.509879 8.765168 8.638857 13.542564 9.826034 44 H 3.360263 5.081025 4.953755 9.799817 6.063665 45 H 2.558336 3.871794 3.485467 8.044571 4.414993 46 H 2.756293 4.798091 4.169253 8.518655 5.050778 47 H 2.703065 4.532844 4.421249 9.433381 5.597160 48 H 3.435157 5.726938 5.397136 10.189864 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968309 9.000091 8.949855 7.850095 6.650126 27 C 8.627745 9.521515 9.269802 8.058643 6.990216 28 C 10.014044 10.905858 10.628786 9.396882 8.355509 29 C 10.780564 11.773506 11.623183 10.445107 9.320362 30 C 10.267460 11.363722 11.377371 10.291980 9.074172 31 C 8.911802 10.034677 10.111073 9.076998 7.824286 32 H 7.857779 8.289029 8.012360 7.262582 6.775663 33 H 9.011306 9.968469 10.027312 9.136189 8.088047 34 H 5.030845 5.921349 5.768618 4.661699 3.471571 35 H 6.797866 8.064043 8.383722 7.524547 6.151347 36 H 2.940021 4.261492 5.278809 5.290272 4.290409 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175345 8.952795 8.569352 7.307116 6.342397 42 H 11.859154 12.839651 12.659854 11.461984 10.360774 43 H 11.003039 12.152176 12.248666 11.208367 9.957002 44 H 7.009261 8.164457 8.485026 7.726641 6.497993 45 H 5.333803 6.431463 6.739753 6.042073 4.861282 46 H 6.415248 7.394212 7.256321 6.089860 4.862513 47 H 6.811413 7.960731 8.092709 7.110422 5.798605 48 H 7.818389 8.910807 8.889412 7.764958 6.488748 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510015 5.415664 6.192559 6.978527 7.052488 33 H 3.027616 3.504119 3.871781 3.856802 3.417809 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761654 4.047872 5.008921 5.062020 4.101706 36 H 7.271857 8.290300 9.587220 10.018905 9.199184 37 H 8.272491 9.073944 10.447280 11.099682 10.461626 38 H 9.975702 10.540543 11.925856 12.764758 12.310672 39 H 8.076090 8.098273 9.380654 10.521401 10.511084 40 H 5.840850 6.068449 7.411630 8.423094 8.265753 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976414 4.906601 4.958909 4.029719 45 H 3.453155 4.465319 5.684102 6.108456 5.413440 46 H 3.330106 3.685637 4.786438 5.491672 5.258172 47 H 4.009355 4.749063 5.679866 6.002822 5.434004 48 H 2.665143 3.207544 3.967096 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367492 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428420 4.980541 4.932098 0.000000 35 H 2.821925 7.100081 4.716068 3.479358 0.000000 36 H 7.828972 8.726841 8.489350 5.173015 5.219205 37 H 9.082134 8.318472 9.186189 5.559769 6.815243 38 H 10.966865 9.037758 10.804989 6.943628 8.936746 39 H 9.374902 7.315665 9.416724 4.961804 8.060795 40 H 7.074133 6.428966 7.512115 2.703598 5.604225 41 H 3.371227 5.059674 4.087972 3.175955 4.531264 42 H 3.392061 7.736227 4.618914 6.934166 6.071243 43 H 2.137743 7.857230 3.942996 6.552919 4.572524 44 H 2.796424 5.163138 2.685922 3.641471 2.566117 45 H 4.096029 4.612442 3.793745 2.552436 3.055016 46 H 4.260371 7.308494 6.156637 2.616854 3.063772 47 H 4.433686 8.528815 6.746338 3.864067 2.517577 48 H 3.080086 7.765520 5.621147 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727036 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757199 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732870 9.992843 7.244907 5.378734 42 H 11.087038 12.184209 13.835375 11.496074 9.443895 43 H 9.714277 11.113969 13.068399 11.479275 9.188707 44 H 5.967034 7.011915 8.965499 8.253136 6.074423 45 H 4.770639 5.427610 7.243589 6.627013 4.574468 46 H 5.814314 6.861340 8.425340 6.309371 3.968367 47 H 5.432841 7.012125 8.900829 7.515775 5.117363 48 H 6.732158 8.111852 9.907823 8.018685 5.635095 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955477 4.508715 0.000000 45 H 4.539952 7.164071 6.067125 1.773242 0.000000 46 H 3.523952 6.455656 6.093240 4.759036 4.400001 47 H 4.917070 6.926143 6.014926 4.912510 4.844437 48 H 3.562908 5.188881 4.586888 4.420657 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970207612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426173092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000012 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 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2837 2430. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000255 -0.000003017 -0.000001884 2 9 -0.000000488 -0.000001543 -0.000000903 3 9 0.000002143 0.000002683 0.000001308 4 8 0.000000664 0.000000732 0.000000435 5 7 -0.000002079 0.000000631 0.000000949 6 7 -0.000002311 0.000001511 0.000001318 7 7 -0.000002687 0.000002227 0.000001951 8 7 0.000000412 -0.000000844 -0.000000731 9 7 0.000000146 0.000001855 0.000001229 10 6 -0.000002746 0.000002274 0.000001980 11 6 -0.000002355 0.000001054 0.000001202 12 6 -0.000001372 -0.000000295 0.000000051 13 6 0.000000019 -0.000000150 -0.000000124 14 6 0.000000791 -0.000001221 -0.000000992 15 6 0.000002276 -0.000001150 -0.000001194 16 6 0.000000454 -0.000001678 -0.000001082 17 6 -0.000000377 -0.000002599 -0.000001568 18 6 0.000000000 -0.000001414 -0.000000911 19 6 -0.000000162 0.000001463 0.000000630 20 6 0.000000008 -0.000000711 -0.000000523 21 6 -0.000000701 -0.000001160 -0.000000475 22 6 -0.000000618 -0.000000504 -0.000000196 23 6 0.000000203 0.000000558 0.000000444 24 6 0.000000777 0.000001047 0.000000686 25 6 0.000000812 0.000000373 0.000000090 26 6 0.000000527 0.000000190 0.000000017 27 6 0.000001150 0.000001290 0.000000651 28 6 0.000001488 0.000001657 0.000000729 29 6 0.000001136 0.000000926 0.000000374 30 6 0.000000435 -0.000000155 -0.000000150 31 6 0.000000196 -0.000000490 -0.000000385 32 1 -0.000003009 0.000003045 0.000002533 33 1 -0.000002293 0.000000749 0.000000871 34 1 0.000000556 0.000000487 0.000000142 35 1 0.000000373 -0.000001966 -0.000001320 36 1 -0.000000740 -0.000003181 -0.000001912 37 1 -0.000001330 -0.000001971 -0.000000993 38 1 -0.000001284 -0.000000775 -0.000000274 39 1 0.000001341 0.000001924 0.000000932 40 1 0.000001329 0.000000698 0.000000180 41 1 0.000001472 0.000001876 0.000000918 42 1 0.000001391 0.000001224 0.000000508 43 1 0.000000182 -0.000000748 -0.000000513 44 1 -0.000001833 -0.000001015 -0.000000258 45 1 -0.000001699 -0.000000666 -0.000000110 46 1 0.000002718 -0.000000405 -0.000000786 47 1 0.000002736 -0.000001894 -0.000001749 48 1 0.000002604 -0.000000921 -0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003181 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000041 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 17 98 DE= -6.82D-12 DEPred=-1.04D-11 R= 6.55D-01 Trust test= 6.55D-01 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00223 0.00288 0.00342 0.00448 0.00775 Eigenvalues --- 0.00869 0.00965 0.01492 0.01607 0.01656 Eigenvalues --- 0.01813 0.01899 0.02045 0.02065 0.02125 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02237 0.02242 0.02290 0.02297 0.02446 Eigenvalues --- 0.02492 0.02573 0.03211 0.03580 0.04697 Eigenvalues --- 0.04826 0.04897 0.05235 0.05536 0.05573 Eigenvalues --- 0.05639 0.06060 0.06458 0.06732 0.07330 Eigenvalues --- 0.07402 0.08469 0.08484 0.09379 0.12712 Eigenvalues --- 0.15274 0.15684 0.15801 0.15897 0.15987 Eigenvalues --- 0.15998 0.16001 0.16003 0.16009 0.16017 Eigenvalues --- 0.16038 0.16097 0.16163 0.17134 0.18439 Eigenvalues --- 0.19400 0.20539 0.21216 0.22012 0.22077 Eigenvalues --- 0.22624 0.22964 0.23450 0.23704 0.23971 Eigenvalues --- 0.24380 0.24741 0.24921 0.24969 0.25065 Eigenvalues --- 0.25233 0.25609 0.25790 0.25966 0.27539 Eigenvalues --- 0.28057 0.29582 0.29770 0.30254 0.30580 Eigenvalues --- 0.31906 0.33579 0.34396 0.34470 0.34571 Eigenvalues --- 0.34614 0.34765 0.34910 0.34984 0.35304 Eigenvalues --- 0.35365 0.35388 0.35420 0.35430 0.35452 Eigenvalues --- 0.35679 0.35924 0.36016 0.36601 0.37073 Eigenvalues --- 0.40939 0.41473 0.42215 0.42285 0.42399 Eigenvalues --- 0.42904 0.43771 0.45379 0.46359 0.46623 Eigenvalues --- 0.46871 0.47013 0.47180 0.47334 0.47769 Eigenvalues --- 0.48079 0.48338 0.49600 0.50417 0.52253 Eigenvalues --- 0.53008 0.54128 0.54662 0.55991 0.59446 Eigenvalues --- 0.64036 0.67625 1.25909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.79193688D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23429667D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 -0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 -0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000032 0.000004 NO Predicted change in Energy=-1.765191D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995625 7.983377 6.705343 2 9 0 -2.015819 10.796402 2.824376 3 9 0 2.461892 9.478478 0.052727 4 8 0 1.049060 8.394237 4.505517 5 7 0 1.083594 11.158332 5.096604 6 7 0 2.107067 10.873405 5.928155 7 7 0 2.704464 12.485564 4.457018 8 7 0 -0.529292 7.361557 6.476197 9 7 0 3.815252 4.266454 11.913522 10 6 0 3.051376 11.696170 5.506359 11 6 0 1.457823 12.111865 4.225237 12 6 0 -0.144638 10.403719 5.144054 13 6 0 -0.084437 9.167522 4.203922 14 6 0 -1.387744 8.321474 4.371863 15 6 0 -1.376305 7.099213 3.446649 16 6 0 -1.519539 7.873716 5.799364 17 6 0 -2.201489 7.296338 8.061284 18 6 0 -0.888086 7.035863 7.764221 19 6 0 3.016507 4.738437 11.211705 20 6 0 0.111995 6.451378 8.664036 21 6 0 -0.089787 6.418156 10.052224 22 6 0 0.857417 5.854149 10.892025 23 6 0 2.034945 5.317667 10.349719 24 6 0 2.252432 5.352719 8.965003 25 6 0 1.295672 5.916022 8.134341 26 6 0 0.061833 9.644875 2.768029 27 6 0 1.202543 9.324508 2.032171 28 6 0 1.348998 9.801966 0.737660 29 6 0 0.392136 10.601090 0.127926 30 6 0 -0.751304 10.927090 0.851521 31 6 0 -0.895478 10.448484 2.144773 32 1 0 4.023667 11.731580 5.978969 33 1 0 0.798798 12.498464 3.460997 34 1 0 0.851648 7.943418 5.351498 35 1 0 -2.242825 8.955955 4.124742 36 1 0 -2.739604 7.103842 8.978914 37 1 0 -0.985806 6.852556 10.484243 38 1 0 0.697597 5.833764 11.965109 39 1 0 3.164701 4.936718 8.549754 40 1 0 1.455273 5.938387 7.061685 41 1 0 1.971910 8.707459 2.479574 42 1 0 0.541080 10.957469 -0.885625 43 1 0 -1.532124 11.548544 0.425908 44 1 0 -0.974353 11.057421 4.872950 45 1 0 -0.277745 10.078349 6.176998 46 1 0 -0.497679 6.482889 3.650282 47 1 0 -2.273086 6.493718 3.600655 48 1 0 -1.346271 7.412254 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892344 0.000000 3 F 8.733677 5.428523 0.000000 4 O 4.622501 4.241476 4.795728 0.000000 5 N 5.413724 3.860101 5.492023 2.826800 0.000000 6 N 5.915551 5.161159 6.049163 3.047877 1.349132 7 N 7.603661 5.272558 5.338463 4.413805 2.190396 8 N 2.553814 5.229122 7.395235 2.727857 4.349733 9 N 9.344982 12.619596 13.025944 8.920143 10.071261 10 C 7.196431 5.803369 5.916735 3.989201 2.080706 11 C 6.559614 3.969767 5.035149 3.750520 1.344824 12 C 4.052629 3.006065 5.794108 2.422945 1.442306 13 C 4.016755 2.878651 4.879847 1.404901 2.474773 14 C 2.853896 2.985710 5.900278 2.441551 3.831517 15 C 3.744734 3.803342 5.649014 2.946300 5.024928 16 C 1.735412 4.199874 7.172927 2.922787 4.249574 17 C 1.715008 6.301597 9.520811 4.941147 5.873337 18 C 2.541795 6.309953 8.755333 4.027017 5.291356 19 C 8.184294 11.505240 12.136654 7.887249 9.074451 20 C 3.980050 7.583433 9.425497 4.684664 5.985482 21 C 4.700577 8.667204 10.764134 5.997319 6.957317 22 C 6.075184 9.887787 11.541251 6.875774 7.859543 23 C 6.759743 10.151651 11.114076 6.677721 7.912879 24 C 6.290352 9.249809 9.823158 5.530457 7.073601 25 C 4.973049 7.935982 8.908627 4.401219 6.062560 26 C 5.254623 2.376096 3.627787 2.357451 2.959191 27 C 6.423533 3.626557 2.351141 2.646960 3.573207 28 C 7.602385 4.082314 1.346220 4.033412 4.572807 29 C 7.848041 3.620392 2.355802 4.946215 5.047415 30 C 6.926013 2.346963 3.614025 4.796701 4.630449 31 C 5.593404 1.355756 4.073021 3.684327 3.624075 32 H 7.990438 6.877602 6.529622 4.707144 3.122692 33 H 6.731228 3.350280 4.847938 4.242444 2.133606 34 H 4.078725 4.769511 5.746849 0.978721 3.233333 35 H 2.858692 2.264891 6.244093 3.361104 4.106099 36 H 2.451174 7.213681 10.600531 6.002531 6.791764 37 H 4.426987 8.676889 11.295955 6.500971 7.200609 38 H 6.776862 10.749112 12.581793 7.894623 8.699217 39 H 7.115729 9.692969 9.660279 5.725926 7.413753 40 H 4.911157 7.321447 7.916503 3.567942 5.589947 41 H 6.561846 4.514926 2.593094 2.248155 3.693877 42 H 8.886861 4.508634 2.599507 5.991044 6.010136 43 H 7.367737 2.559751 4.514045 5.766747 5.367463 44 H 4.110103 2.312886 6.126613 3.364782 2.072523 45 H 3.472020 3.844032 6.735886 2.718547 2.046182 46 H 4.221919 4.646856 5.538502 2.603282 5.143155 47 H 3.518556 4.379714 6.626960 3.932862 5.938333 48 H 4.645927 3.475781 4.927466 3.337084 5.216353 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425360 6.386682 0.000000 9 N 9.077131 11.152895 7.617036 0.000000 10 C 1.321581 1.358163 5.705317 9.840525 0.000000 11 C 2.203459 1.321926 5.619685 11.234663 2.086501 12 C 2.430143 3.594925 3.343248 9.958536 3.466440 13 C 3.268900 4.341824 2.936433 9.933075 4.233643 14 C 4.598706 5.838927 2.467104 10.019530 5.690470 15 C 5.704058 6.832738 3.156647 10.327862 6.706623 16 C 4.708183 6.396346 1.304223 8.880049 5.965759 17 C 5.992436 7.999198 2.304994 7.760226 7.312917 18 C 5.202769 7.317325 1.376160 6.856218 6.506594 19 C 8.147442 10.283052 6.471359 1.163318 8.997902 20 C 5.569531 7.799442 2.454856 5.389542 6.791078 21 C 6.456264 8.713645 3.724398 4.831520 7.641285 22 C 7.169000 9.423193 4.867729 3.508991 8.243062 23 C 7.100820 9.303275 5.075133 2.592300 8.073201 24 C 6.302503 8.450074 4.238818 3.509436 7.269106 25 C 5.486461 7.659392 2.858235 4.832346 6.587784 26 C 3.959629 4.231513 4.394710 11.254137 4.543527 27 C 4.289048 4.257690 5.157692 11.404002 4.594883 28 C 5.353867 4.782532 6.512632 12.713151 5.406163 29 C 6.054568 5.257294 7.186386 13.811068 6.099041 30 C 5.826266 5.231709 6.663280 13.696181 6.059652 31 C 4.848692 4.738751 5.331458 12.483466 5.332415 32 H 2.100572 2.150610 6.330384 9.538892 1.081648 33 H 3.230983 2.150299 6.102710 12.178266 3.146632 34 H 3.239357 4.986393 1.873634 8.084749 4.352693 35 H 5.084336 6.086397 3.317776 10.925054 6.119332 36 H 6.856161 8.890914 3.348954 7.721972 8.166001 37 H 6.818432 9.037495 4.065946 5.637457 8.033602 38 H 7.989330 10.229633 5.828170 3.489827 9.034574 39 H 6.575380 8.599266 4.881093 3.491046 7.413858 40 H 5.105304 7.156137 2.511316 5.648467 6.174031 41 H 4.074592 4.326777 4.903107 10.588664 4.388516 42 H 6.991922 5.963148 8.262729 14.809053 6.906861 43 H 6.631308 5.922545 7.425801 14.614669 6.844068 44 H 3.262279 3.968159 4.053133 10.891612 4.125010 45 H 2.526136 4.200784 2.744768 9.134465 3.761669 46 H 5.590173 6.851033 2.959536 9.580976 6.574125 47 H 6.616997 7.836555 3.473140 10.541931 7.684213 48 H 6.029486 6.810232 4.157811 11.271607 6.880568 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323879 1.554238 0.000000 14 C 4.741921 2.545061 1.562885 0.000000 15 C 5.810780 3.913815 2.553485 1.532995 0.000000 16 C 5.413360 2.953083 2.505770 1.501871 2.481056 17 C 7.162061 4.732513 4.781473 3.914705 4.691977 18 C 6.617664 4.331332 4.226766 3.662041 4.345549 19 C 10.276559 8.882828 8.851084 8.889265 9.228552 20 C 7.318148 5.298785 5.225767 4.916221 5.464052 21 C 8.292598 6.322804 6.462328 6.129748 6.764066 22 C 9.163272 7.398775 7.523049 7.323999 7.872315 23 C 9.165340 7.597200 7.555395 7.514814 7.903349 24 C 8.293542 6.771868 6.533114 6.569728 6.831560 25 C 7.327745 5.581731 5.284425 5.209910 5.523935 26 C 3.187206 2.502792 1.520213 2.534747 3.001526 27 C 3.555849 3.558568 2.529321 3.631779 3.688244 28 C 4.184576 4.691415 3.804239 4.784250 4.697954 29 C 4.495118 5.048626 4.346950 5.135719 5.138525 30 C 4.203082 4.366670 3.844396 4.425731 4.666686 31 C 3.554321 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453657 5.157684 6.595072 7.551898 33 H 1.080665 2.847931 3.525226 4.801863 5.820927 34 H 4.360259 2.662461 1.921359 2.473356 3.050395 35 H 4.864634 2.745434 2.170177 1.093068 2.158276 36 H 8.080602 5.685876 5.840311 4.953289 5.697768 37 H 8.532690 6.468070 6.753811 6.299243 7.052734 38 H 9.994904 8.253522 8.483015 8.258010 8.858137 39 H 8.549714 7.241451 6.880615 7.045290 7.165111 40 H 6.793914 5.116269 4.578737 4.582248 4.736438 41 H 3.860259 3.802174 2.722792 3.875179 3.838259 42 H 5.319206 6.093757 5.431267 6.189508 6.109918 43 H 4.867445 5.049421 4.694513 5.099547 5.380120 44 H 2.728894 1.090528 2.193460 2.812007 4.226501 45 H 3.310099 1.091126 2.181743 2.752675 4.187708 46 H 5.986646 4.210570 2.772101 2.166400 1.092386 47 H 6.772988 4.711739 3.507612 2.172392 1.092959 48 H 5.769026 4.233669 2.815707 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716955 3.032215 2.500761 3.716842 1.403169 22 C 5.971916 4.410205 3.771789 2.451260 2.424103 23 C 6.314545 5.205713 4.263932 1.428982 2.797243 24 C 5.532130 4.942850 3.760014 2.451290 2.424686 25 C 4.148505 3.760418 2.481901 3.717278 1.402952 26 C 3.850549 6.217459 5.715874 10.202887 6.705508 27 C 4.868908 7.214645 6.516519 10.420478 7.309296 28 C 6.129233 8.515845 7.875813 11.752683 8.693910 29 C 6.577102 8.976995 8.524248 12.810472 9.495460 30 C 5.864677 8.201591 7.933837 12.642359 9.045036 31 C 4.513858 6.829846 6.574514 11.406907 7.713148 32 H 6.755923 7.922119 7.025823 8.792039 7.098682 33 H 5.677230 7.564818 7.155650 11.189716 8.006907 34 H 2.414119 4.133194 3.109913 7.021435 3.707584 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611605 2.942189 37 H 4.824493 2.746917 2.727943 4.584453 2.163160 38 H 6.862471 5.077762 4.648322 2.672957 3.409026 39 H 6.175168 5.882381 4.631259 2.673436 3.409732 40 H 3.766757 4.026802 2.681295 4.593473 2.152925 41 H 4.889411 7.110837 6.237091 9.648546 6.840816 42 H 7.644917 10.048519 9.604235 13.825682 10.568112 43 H 6.509881 8.765174 8.638860 13.542564 9.826036 44 H 3.360275 5.081051 4.953767 9.799813 6.063672 45 H 2.558333 3.871809 3.485471 8.044565 4.414994 46 H 2.756293 4.798084 4.169256 8.518670 5.050785 47 H 2.703062 4.532829 4.421247 9.433392 5.597163 48 H 3.435157 5.726931 5.397137 10.189876 6.503156 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968324 9.000104 8.949856 7.850083 6.650113 27 C 8.627760 9.521529 9.269805 8.058631 6.990202 28 C 10.014059 10.905873 10.628789 9.396871 8.355495 29 C 10.780578 11.773520 11.623185 10.445096 9.320349 30 C 10.267475 11.363734 11.377372 10.291970 9.074160 31 C 8.911816 10.034689 10.111074 9.076987 7.824275 32 H 7.857759 8.288996 8.012287 7.262475 6.775566 33 H 9.011326 9.968478 10.027283 9.136127 8.087989 34 H 5.030859 5.921361 5.768620 4.661688 3.471556 35 H 6.797870 8.064046 8.383722 7.524545 6.151344 36 H 2.940016 4.261490 5.278812 5.290279 4.290417 37 H 1.085446 2.135550 3.391005 3.878631 3.406505 38 H 2.149562 1.085111 2.159708 3.413143 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175361 8.952810 8.569355 7.307104 6.342382 42 H 11.859169 12.839665 12.659856 11.461973 10.360761 43 H 11.003053 12.152187 12.248667 11.208357 9.956991 44 H 7.009288 8.164477 8.485025 7.726620 6.497974 45 H 5.333828 6.431481 6.739750 6.042048 4.861255 46 H 6.415250 7.394218 7.256335 6.089882 4.862534 47 H 6.811405 7.960727 8.092719 7.110444 5.798626 48 H 7.818392 8.910812 8.889423 7.764974 6.488762 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385401 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510045 5.415713 6.192624 6.978591 7.052537 33 H 3.027589 3.504076 3.871743 3.856782 3.417806 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047869 5.008918 5.062018 4.101706 36 H 7.271862 8.290302 9.587222 10.018908 9.199189 37 H 8.272517 9.073970 10.447307 11.099708 10.461652 38 H 9.975722 10.540565 11.925878 12.764779 12.310692 39 H 8.076068 8.098250 9.380631 10.521379 10.511063 40 H 5.840823 6.068418 7.411602 8.423068 8.265730 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976416 4.906603 4.958909 4.029719 45 H 3.453155 4.465324 5.684108 6.108459 5.413440 46 H 3.330102 3.685625 4.786424 5.491661 5.258166 47 H 4.009352 4.749054 5.679855 6.002813 5.434000 48 H 2.665141 3.207535 3.967085 4.283916 3.886527 31 32 33 34 35 31 C 0.000000 32 H 6.367526 0.000000 33 H 2.967396 4.162700 0.000000 34 H 4.428419 4.980521 4.932062 0.000000 35 H 2.821926 7.100083 4.716079 3.479357 0.000000 36 H 7.828979 8.726824 8.489384 5.173019 5.219205 37 H 9.082159 8.318484 9.186243 5.559791 6.815250 38 H 10.966883 9.037745 10.805017 6.943646 8.936751 39 H 9.374881 7.315525 9.416632 4.961784 8.060790 40 H 7.074110 6.428841 7.512026 2.703563 5.604220 41 H 3.371227 5.059721 4.087921 3.175956 4.531260 42 H 3.392060 7.736298 4.618897 6.934166 6.071240 43 H 2.137743 7.857277 3.943009 6.552919 4.572525 44 H 2.796423 5.163135 2.685942 3.641470 2.566125 45 H 4.096027 4.612432 3.793753 2.552432 3.055007 46 H 4.260369 7.308496 6.156609 2.616862 3.063773 47 H 4.433686 8.528814 6.746330 3.864071 2.517577 48 H 3.080084 7.765537 5.621129 3.718301 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.727030 2.462671 0.000000 39 H 6.304080 4.963808 4.307660 0.000000 40 H 4.757210 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732896 9.992866 7.244883 5.378700 42 H 11.087040 12.184235 13.835397 11.496052 9.443869 43 H 9.714283 11.113994 13.068417 11.479255 9.188686 44 H 5.967062 7.011963 8.965530 8.253100 6.074385 45 H 4.770657 5.427656 7.243619 6.626973 4.574419 46 H 5.814305 6.861337 8.425343 6.309398 3.968398 47 H 5.432822 7.012106 8.900819 7.515807 5.117400 48 H 6.732148 8.111851 9.907826 8.018705 5.635115 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464419 5.955477 4.508713 0.000000 45 H 4.539959 7.164075 6.067123 1.773242 0.000000 46 H 3.523938 6.455644 6.093236 4.759042 4.400000 47 H 4.917059 6.926133 6.014924 4.912518 4.844431 48 H 3.562899 5.188869 4.586884 4.420662 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737623 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969007441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8424973296 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000019 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3496 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2586 2494. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000189 -0.000003075 -0.000001863 2 9 -0.000000373 -0.000001601 -0.000000977 3 9 0.000002285 0.000002680 0.000001207 4 8 0.000000659 0.000000800 0.000000069 5 7 -0.000002199 0.000001048 0.000000640 6 7 -0.000001899 0.000001347 0.000001389 7 7 -0.000002912 0.000002152 0.000001874 8 7 0.000000240 -0.000000885 -0.000000672 9 7 -0.000000024 0.000001951 0.000001068 10 6 -0.000002673 0.000002189 0.000002169 11 6 -0.000002479 0.000001083 0.000001338 12 6 -0.000001515 -0.000000663 -0.000000081 13 6 0.000000282 0.000000038 -0.000000199 14 6 0.000000748 -0.000001385 -0.000000888 15 6 0.000002340 -0.000000921 -0.000000987 16 6 0.000000396 -0.000001713 -0.000001186 17 6 -0.000000484 -0.000002470 -0.000001705 18 6 0.000000104 -0.000001490 -0.000000786 19 6 0.000000424 0.000001132 0.000001121 20 6 0.000000026 -0.000000722 -0.000000343 21 6 -0.000000774 -0.000001041 -0.000000817 22 6 -0.000000571 -0.000000498 -0.000000200 23 6 -0.000000193 0.000000739 0.000000434 24 6 0.000000734 0.000001067 0.000000369 25 6 0.000000704 0.000000361 0.000000094 26 6 0.000000471 0.000000221 0.000000123 27 6 0.000001362 0.000001291 0.000000492 28 6 0.000001165 0.000001666 0.000001076 29 6 0.000001251 0.000000948 0.000000254 30 6 0.000000598 -0.000000193 -0.000000238 31 6 -0.000000087 -0.000000438 -0.000000187 32 1 -0.000002974 0.000003080 0.000002511 33 1 -0.000002260 0.000000742 0.000000953 34 1 0.000000597 0.000000283 0.000000423 35 1 0.000000307 -0.000001929 -0.000001353 36 1 -0.000000621 -0.000003205 -0.000001876 37 1 -0.000001309 -0.000001922 -0.000000987 38 1 -0.000001244 -0.000000756 -0.000000219 39 1 0.000001372 0.000001848 0.000000960 40 1 0.000001303 0.000000682 0.000000159 41 1 0.000001442 0.000001890 0.000000917 42 1 0.000001359 0.000001225 0.000000555 43 1 0.000000141 -0.000000749 -0.000000515 44 1 -0.000001855 -0.000000965 -0.000000424 45 1 -0.000001706 -0.000000540 0.000000015 46 1 0.000002710 -0.000000413 -0.000000803 47 1 0.000002708 -0.000001961 -0.000001780 48 1 0.000002612 -0.000000925 -0.000001127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003205 RMS 0.000001356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000072 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 17 99 DE= -8.19D-12 DEPred=-1.77D-11 R= 4.64D-01 Trust test= 4.64D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00251 0.00296 0.00349 0.00473 0.00693 Eigenvalues --- 0.00877 0.00968 0.01497 0.01610 0.01655 Eigenvalues --- 0.01813 0.01900 0.02045 0.02065 0.02125 Eigenvalues --- 0.02137 0.02156 0.02170 0.02179 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02238 0.02242 0.02288 0.02299 0.02443 Eigenvalues --- 0.02493 0.02598 0.03213 0.03580 0.04698 Eigenvalues --- 0.04837 0.04902 0.05232 0.05532 0.05560 Eigenvalues --- 0.05639 0.06055 0.06469 0.06701 0.07234 Eigenvalues --- 0.07384 0.08447 0.08497 0.09375 0.12682 Eigenvalues --- 0.15044 0.15677 0.15798 0.15898 0.15987 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16016 Eigenvalues --- 0.16035 0.16106 0.16148 0.17038 0.18429 Eigenvalues --- 0.19348 0.20591 0.21164 0.22011 0.22120 Eigenvalues --- 0.22659 0.22969 0.23430 0.23705 0.23961 Eigenvalues --- 0.24397 0.24748 0.24919 0.24970 0.25068 Eigenvalues --- 0.25230 0.25609 0.25790 0.25953 0.27551 Eigenvalues --- 0.28063 0.29597 0.29773 0.30271 0.30573 Eigenvalues --- 0.31885 0.33603 0.34396 0.34469 0.34573 Eigenvalues --- 0.34615 0.34767 0.34901 0.34975 0.35303 Eigenvalues --- 0.35365 0.35388 0.35411 0.35431 0.35453 Eigenvalues --- 0.35678 0.35925 0.36013 0.36612 0.37072 Eigenvalues --- 0.41050 0.41471 0.42154 0.42270 0.42348 Eigenvalues --- 0.42898 0.43699 0.45380 0.46313 0.46594 Eigenvalues --- 0.46866 0.46964 0.47178 0.47280 0.47759 Eigenvalues --- 0.48092 0.48220 0.49610 0.50432 0.52268 Eigenvalues --- 0.53003 0.54144 0.54758 0.56001 0.59448 Eigenvalues --- 0.63926 0.67595 1.25935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-7.87386544D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51476660D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 -0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86611 -0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 -0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89788 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10825 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 -0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 -0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11957 A78 2.08230 0.00000 0.00000 0.00000 0.00000 2.08230 A79 2.11936 -0.00000 0.00000 0.00000 0.00000 2.11936 A80 2.08153 -0.00000 0.00000 -0.00000 -0.00000 2.08153 A81 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A82 2.05433 0.00000 0.00000 -0.00000 -0.00000 2.05433 A83 2.14549 -0.00000 0.00000 -0.00000 -0.00000 2.14549 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14216 0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D2 3.14068 0.00000 0.00000 0.00001 0.00001 3.14069 D3 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D4 -3.10973 -0.00000 0.00000 0.00000 0.00000 -3.10973 D5 1.28137 -0.00000 0.00000 0.00000 0.00000 1.28137 D6 -0.82922 0.00000 0.00000 0.00000 0.00000 -0.82922 D7 -2.93627 -0.00000 0.00000 0.00000 0.00000 -2.93627 D8 0.00856 0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06121 -0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 0.00000 0.00000 -0.01017 D11 3.13946 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0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000034 0.000004 NO Predicted change in Energy=-2.639721D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983395 6.705350 2 9 0 -2.015821 10.796384 2.824370 3 9 0 2.461921 9.478504 0.052749 4 8 0 1.049064 8.394232 4.505522 5 7 0 1.083580 11.158342 5.096597 6 7 0 2.107075 10.873411 5.928120 7 7 0 2.704418 12.485610 4.457003 8 7 0 -0.529293 7.361545 6.476196 9 7 0 3.815241 4.266421 11.913515 10 6 0 3.051364 11.696199 5.506320 11 6 0 1.457776 12.111898 4.225242 12 6 0 -0.144642 10.403712 5.144056 13 6 0 -0.084434 9.167516 4.203925 14 6 0 -1.387739 8.321464 4.371862 15 6 0 -1.376292 7.099202 3.446651 16 6 0 -1.519537 7.873710 5.799364 17 6 0 -2.201482 7.296357 8.061292 18 6 0 -0.888085 7.035865 7.764224 19 6 0 3.016498 4.738410 11.211701 20 6 0 0.111993 6.451374 8.664038 21 6 0 -0.089766 6.418194 10.052229 22 6 0 0.857436 5.854180 10.892030 23 6 0 2.034938 5.317648 10.349717 24 6 0 2.252402 5.352657 8.964996 25 6 0 1.295645 5.915968 8.134336 26 6 0 0.061840 9.644871 2.768034 27 6 0 1.202558 9.324517 2.032183 28 6 0 1.349019 9.801980 0.737674 29 6 0 0.392155 10.601098 0.127936 30 6 0 -0.751293 10.927086 0.851524 31 6 0 -0.895472 10.448475 2.144773 32 1 0 4.023664 11.731613 5.978909 33 1 0 0.798729 12.498505 3.461025 34 1 0 0.851651 7.943409 5.351501 35 1 0 -2.242822 8.955941 4.124737 36 1 0 -2.739594 7.103872 8.978926 37 1 0 -0.985764 6.852634 10.484251 38 1 0 0.697634 5.833828 11.965116 39 1 0 3.164652 4.936618 8.549743 40 1 0 1.455228 5.938302 7.061677 41 1 0 1.971928 8.707473 2.479590 42 1 0 0.541103 10.957481 -0.885612 43 1 0 -1.532116 11.548534 0.425907 44 1 0 -0.974365 11.057405 4.872953 45 1 0 -0.277742 10.078345 6.177002 46 1 0 -0.497666 6.482880 3.650290 47 1 0 -2.273073 6.493704 3.600653 48 1 0 -1.346252 7.412242 2.399758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892332 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622497 4.241476 4.795727 0.000000 5 N 5.413707 3.860092 5.492002 2.826812 0.000000 6 N 5.915552 5.161149 6.049105 3.047868 1.349132 7 N 7.603644 5.272535 5.338441 4.413833 2.190396 8 N 2.553814 5.229122 7.395238 2.727858 4.349749 9 N 9.344982 12.619598 13.025938 8.920142 10.071292 10 C 7.196428 5.803351 5.916676 3.989209 2.080706 11 C 6.559588 3.969748 5.035154 3.750552 1.344824 12 C 4.052608 3.006068 5.794100 2.422947 1.442306 13 C 4.016747 2.878652 4.879846 1.404900 2.474774 14 C 2.853897 2.985707 5.900285 2.441551 3.831519 15 C 3.744747 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199870 7.172932 2.922786 4.249577 17 C 1.715008 6.301588 9.520812 4.941142 5.873328 18 C 2.541795 6.309948 8.755334 4.027014 5.291362 19 C 8.184293 11.505242 12.136649 7.887247 9.074480 20 C 3.980050 7.583431 9.425496 4.684662 5.985496 21 C 4.700578 8.667190 10.764117 5.997302 6.957301 22 C 6.075185 9.887776 11.541235 6.875760 7.859537 23 C 6.759742 10.151652 11.114072 6.677719 7.912904 24 C 6.290349 9.249820 9.823169 5.530471 7.073658 25 C 4.973046 7.935994 8.908642 4.401237 6.062616 26 C 5.254618 2.376096 3.627787 2.357450 2.959181 27 C 6.423533 3.626557 2.351142 2.646959 3.573192 28 C 7.602386 4.082313 1.346221 4.033411 4.572787 29 C 7.848040 3.620392 2.355802 4.946215 5.047393 30 C 6.926008 2.346963 3.614024 4.796700 4.630430 31 C 5.593397 1.355755 4.073021 3.684327 3.624062 32 H 7.990442 6.877583 6.529542 4.707146 3.122693 33 H 6.731191 3.350259 4.847985 4.242487 2.133606 34 H 4.078722 4.769513 5.746848 0.978721 3.233352 35 H 2.858691 2.264887 6.244098 3.361105 4.106097 36 H 2.451175 7.213672 10.600532 6.002525 6.791750 37 H 4.426989 8.676864 11.295927 6.500943 7.200564 38 H 6.776864 10.749095 12.581767 7.894601 8.699193 39 H 7.115726 9.692990 9.660304 5.725953 7.413834 40 H 4.911151 7.321469 7.916535 3.567981 5.590033 41 H 6.561847 4.514926 2.593094 2.248154 3.693866 42 H 8.886860 4.508634 2.599507 5.991043 6.010113 43 H 7.367731 2.559751 4.514045 5.766746 5.367444 44 H 4.110071 2.312888 6.126610 3.364782 2.072521 45 H 3.472004 3.844039 6.735877 2.718547 2.046183 46 H 4.221931 4.646854 5.538521 2.603279 5.143160 47 H 3.518578 4.379708 6.626976 3.932860 5.938334 48 H 4.645939 3.475779 4.927481 3.337077 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425384 6.386710 0.000000 9 N 9.077175 11.152962 7.617034 0.000000 10 C 1.321581 1.358163 5.705347 9.840592 0.000000 11 C 2.203459 1.321926 5.619706 11.234709 2.086501 12 C 2.430144 3.594924 3.343252 9.958544 3.466441 13 C 3.268889 4.341830 2.936434 9.933075 4.233639 14 C 4.598706 5.838930 2.467103 10.019527 5.690471 15 C 5.704050 6.832744 3.156640 10.327849 6.706620 16 C 4.708195 6.396354 1.304223 8.880047 5.965772 17 C 5.992446 7.999194 2.304994 7.760226 7.312926 18 C 5.202790 7.317343 1.376159 6.856217 6.506619 19 C 8.147486 10.283114 6.471358 1.163318 8.997967 20 C 5.569562 7.799475 2.454855 5.389542 6.791117 21 C 6.456265 8.713642 3.724394 4.831521 7.641291 22 C 7.169009 9.423204 4.867726 3.508992 8.243080 23 C 7.100861 9.303330 5.075132 2.592301 8.073260 24 C 6.302576 8.450168 4.238819 3.509436 7.269202 25 C 5.486533 7.659478 2.858237 4.832346 6.587873 26 C 3.959600 4.231504 4.394711 11.254136 4.543501 27 C 4.289003 4.257680 5.157695 11.403998 4.594843 28 C 5.353815 4.782508 6.512635 12.713146 5.406110 29 C 6.054522 5.257258 7.186388 13.811065 6.098988 30 C 5.826231 5.231674 6.663280 13.696180 6.059609 31 C 4.848667 4.738727 5.331458 12.483466 5.332385 32 H 2.100572 2.150610 6.330419 9.538976 1.081648 33 H 3.230983 2.150299 6.102725 12.178306 3.146632 34 H 3.239366 4.986428 1.873635 8.084747 4.352717 35 H 5.084337 6.086390 3.317777 10.925054 6.119329 36 H 6.856169 8.890903 3.348953 7.721969 8.166006 37 H 6.818404 9.037454 4.065940 5.637459 8.033574 38 H 7.989321 10.229621 5.828166 3.489829 9.034571 39 H 6.575477 8.599396 4.881096 3.491045 7.413986 40 H 5.105404 7.156258 2.511321 5.648467 6.174152 41 H 4.074545 4.326780 4.903110 10.588659 4.388481 42 H 6.991872 5.963107 8.262731 14.809049 6.906802 43 H 6.631277 5.922504 7.425801 14.614669 6.844025 44 H 3.262285 3.968151 4.053130 10.891617 4.125010 45 H 2.526148 4.200785 2.744776 9.134471 3.761677 46 H 5.590165 6.851051 2.959527 9.580958 6.574128 47 H 6.616995 7.836560 3.473135 10.541918 7.684214 48 H 6.029469 6.810231 4.157805 11.271592 6.880556 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810789 3.913813 2.553485 1.532994 0.000000 16 C 5.413363 2.953079 2.505769 1.501871 2.481056 17 C 7.162045 4.732495 4.781465 3.914705 4.691985 18 C 6.617671 4.331325 4.226762 3.662040 4.345549 19 C 10.276602 8.882835 8.851083 8.889262 9.228540 20 C 7.318168 5.298784 5.225765 4.916219 5.464047 21 C 8.292583 6.322779 6.462311 6.129743 6.764066 22 C 9.163269 7.398757 7.523035 7.323994 7.872311 23 C 9.165377 7.597205 7.555394 7.514811 7.903338 24 C 8.293614 6.771895 6.533127 6.569728 6.831543 25 C 7.327813 5.581760 5.284440 5.209911 5.523919 26 C 3.187211 2.502790 1.520213 2.534749 3.001529 27 C 3.555860 3.558562 2.529320 3.631784 3.688254 28 C 4.184576 4.691408 3.804238 4.784255 4.697966 29 C 4.495107 5.048621 4.346950 5.135724 5.138535 30 C 4.203063 4.366667 3.844396 4.425733 4.666691 31 C 3.554308 3.092159 2.557097 3.118722 3.625424 32 H 3.131093 4.453659 5.157677 6.595074 7.551893 33 H 1.080665 2.847929 3.525247 4.801868 5.820945 34 H 4.360293 2.662466 1.921360 2.473355 3.050389 35 H 4.864627 2.745435 2.170178 1.093068 2.158276 36 H 8.080579 5.685855 5.840303 4.953290 5.697779 37 H 8.532640 6.468023 6.753782 6.299234 7.052739 38 H 9.994880 8.253492 8.482994 8.258003 8.858137 39 H 8.549818 7.241495 6.880639 7.045292 7.165089 40 H 6.794016 5.116321 4.578769 4.582251 4.736413 41 H 3.860281 3.802168 2.722792 3.875185 3.838270 42 H 5.319192 6.093752 5.431267 6.189512 6.109929 43 H 4.867420 5.049419 4.694513 5.099548 5.380124 44 H 2.728882 1.090528 2.193458 2.812000 4.226494 45 H 3.310095 1.091126 2.181745 2.752681 4.187711 46 H 5.986666 4.210569 2.772101 2.166400 1.092386 47 H 6.772994 4.711738 3.507613 2.172392 1.092959 48 H 5.769033 4.233667 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032218 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451290 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217454 5.715871 10.202885 6.705506 27 C 4.868911 7.214643 6.516518 10.420475 7.309294 28 C 6.129237 8.515843 7.875813 11.752679 8.693908 29 C 6.577104 8.976993 8.524247 12.810469 9.495459 30 C 5.864676 8.201586 7.933835 12.642359 9.045034 31 C 4.513857 6.829839 6.574510 11.406907 7.713146 32 H 6.755940 7.922137 7.025857 8.792120 7.098733 33 H 5.677228 7.564792 7.155648 11.189752 8.006919 34 H 2.414119 4.133191 3.109911 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611602 2.942186 37 H 4.824488 2.746924 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409025 39 H 6.175170 5.882376 4.631258 2.673435 3.409732 40 H 3.766758 4.026795 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648542 6.840814 42 H 7.644919 10.048518 9.604234 13.825680 10.568111 43 H 6.509879 8.765168 8.638857 13.542563 9.826034 44 H 3.360263 5.081024 4.953754 9.799817 6.063665 45 H 2.558336 3.871793 3.485466 8.044570 4.414993 46 H 2.756293 4.798091 4.169253 8.518654 5.050777 47 H 2.703065 4.532845 4.421250 9.433381 5.597160 48 H 3.435157 5.726938 5.397136 10.189863 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968308 9.000090 8.949854 7.850096 6.650127 27 C 8.627743 9.521514 9.269802 8.058644 6.990217 28 C 10.014043 10.905857 10.628786 9.396882 8.355509 29 C 10.780562 11.773505 11.623183 10.445108 9.320363 30 C 10.267459 11.363721 11.377370 10.291981 9.074173 31 C 8.911800 10.034676 10.111073 9.076999 7.824287 32 H 7.857777 8.289027 8.012361 7.262586 6.775667 33 H 9.011303 9.968467 10.027313 9.136192 8.088050 34 H 5.030844 5.921348 5.768617 4.661699 3.471572 35 H 6.797866 8.064042 8.383722 7.524547 6.151347 36 H 2.940021 4.261493 5.278809 5.290272 4.290409 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175344 8.952794 8.569352 7.307116 6.342398 42 H 11.859153 12.839650 12.659853 11.461984 10.360775 43 H 11.003038 12.152175 12.248666 11.208368 9.957003 44 H 7.009258 8.164456 8.485026 7.726642 6.497995 45 H 5.333800 6.431461 6.739753 6.042075 4.861284 46 H 6.415247 7.394211 7.256320 6.089859 4.862512 47 H 6.811415 7.960732 8.092709 7.110421 5.798604 48 H 7.818389 8.910807 8.889411 7.764957 6.488747 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510014 5.415662 6.192556 6.978525 7.052486 33 H 3.027617 3.504121 3.871783 3.856804 3.417809 34 H 3.192660 3.612267 4.998906 5.878782 5.632190 35 H 2.761654 4.047872 5.008921 5.062020 4.101706 36 H 7.271857 8.290300 9.587220 10.018905 9.199184 37 H 8.272489 9.073941 10.447278 11.099680 10.461624 38 H 9.975701 10.540541 11.925854 12.764756 12.310670 39 H 8.076091 8.098275 9.380655 10.521402 10.511085 40 H 5.840852 6.068451 7.411632 8.423096 8.265755 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976414 4.906601 4.958908 4.029719 45 H 3.453155 4.465318 5.684102 6.108455 5.413440 46 H 3.330107 3.685639 4.786439 5.491673 5.258174 47 H 4.009355 4.749064 5.679867 6.002822 5.434004 48 H 2.665143 3.207544 3.967097 4.283927 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367491 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428420 4.980542 4.932099 0.000000 35 H 2.821925 7.100081 4.716068 3.479358 0.000000 36 H 7.828972 8.726841 8.489348 5.173014 5.219205 37 H 9.082132 8.318468 9.186184 5.559766 6.815242 38 H 10.966863 9.037754 10.804985 6.943627 8.936746 39 H 9.374903 7.315671 9.416729 4.961806 8.060795 40 H 7.074135 6.428973 7.512120 2.703601 5.604225 41 H 3.371227 5.059672 4.087974 3.175955 4.531264 42 H 3.392061 7.736224 4.618915 6.934166 6.071243 43 H 2.137743 7.857228 3.942996 6.552919 4.572524 44 H 2.796423 5.163138 2.685921 3.641472 2.566118 45 H 4.096029 4.612443 3.793744 2.552437 3.055016 46 H 4.260372 7.308494 6.156639 2.616853 3.063773 47 H 4.433686 8.528815 6.746339 3.864067 2.517576 48 H 3.080086 7.765519 5.621148 3.718293 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324875 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304071 4.963808 4.307660 0.000000 40 H 4.757198 4.302146 4.962719 2.477870 0.000000 41 H 8.186046 8.732867 9.992841 7.244909 5.378736 42 H 11.087038 12.184207 13.835373 11.496075 9.443897 43 H 9.714276 11.113967 13.068397 11.479276 9.188708 44 H 5.967033 7.011912 8.965496 8.253138 6.074426 45 H 4.770638 5.427606 7.243586 6.627015 4.574471 46 H 5.814314 6.861340 8.425340 6.309369 3.968365 47 H 5.432842 7.012127 8.900831 7.515774 5.117361 48 H 6.732158 8.111853 9.907822 8.018683 5.635093 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955476 4.508714 0.000000 45 H 4.539952 7.164071 6.067125 1.773242 0.000000 46 H 3.523953 6.455657 6.093241 4.759036 4.400001 47 H 4.917070 6.926144 6.014926 4.912510 4.844437 48 H 3.562908 5.188881 4.586889 4.420657 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970760587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426726044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000021 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 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 2.55D-15 for 3530 3319. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3134 812. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000241 -0.000003018 -0.000001853 2 9 -0.000000510 -0.000001543 -0.000000891 3 9 0.000002142 0.000002684 0.000001315 4 8 0.000000706 0.000000720 0.000000434 5 7 -0.000002155 0.000000582 0.000001000 6 7 -0.000002293 0.000001460 0.000001389 7 7 -0.000002647 0.000002121 0.000002098 8 7 0.000000455 -0.000000854 -0.000000764 9 7 0.000000110 0.000001867 0.000001203 10 6 -0.000002729 0.000002436 0.000001796 11 6 -0.000002307 0.000001116 0.000001134 12 6 -0.000001369 -0.000000266 0.000000048 13 6 -0.000000029 -0.000000196 -0.000000094 14 6 0.000000838 -0.000001178 -0.000001006 15 6 0.000002231 -0.000001168 -0.000001208 16 6 0.000000397 -0.000001687 -0.000001087 17 6 -0.000000375 -0.000002597 -0.000001591 18 6 -0.000000037 -0.000001426 -0.000000828 19 6 -0.000000010 0.000001390 0.000000757 20 6 0.000000009 -0.000000702 -0.000000541 21 6 -0.000000713 -0.000001160 -0.000000490 22 6 -0.000000736 -0.000000446 -0.000000170 23 6 0.000000178 0.000000565 0.000000390 24 6 0.000000785 0.000001049 0.000000601 25 6 0.000000789 0.000000398 0.000000076 26 6 0.000000538 0.000000184 -0.000000002 27 6 0.000001163 0.000001275 0.000000647 28 6 0.000001473 0.000001679 0.000000704 29 6 0.000001146 0.000000917 0.000000388 30 6 0.000000440 -0.000000165 -0.000000134 31 6 0.000000197 -0.000000471 -0.000000442 32 1 -0.000003042 0.000003020 0.000002540 33 1 -0.000002316 0.000000763 0.000000858 34 1 0.000000553 0.000000502 0.000000135 35 1 0.000000376 -0.000001957 -0.000001320 36 1 -0.000000741 -0.000003170 -0.000001926 37 1 -0.000001308 -0.000001975 -0.000000986 38 1 -0.000001269 -0.000000775 -0.000000247 39 1 0.000001360 0.000001903 0.000000932 40 1 0.000001338 0.000000680 0.000000189 41 1 0.000001471 0.000001877 0.000000928 42 1 0.000001391 0.000001224 0.000000510 43 1 0.000000179 -0.000000750 -0.000000508 44 1 -0.000001835 -0.000001016 -0.000000244 45 1 -0.000001694 -0.000000677 -0.000000111 46 1 0.000002736 -0.000000406 -0.000000780 47 1 0.000002750 -0.000001886 -0.000001749 48 1 0.000002607 -0.000000924 -0.000001100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003170 RMS 0.000001353 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 0.000000036 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 17 100 DE= -4.18D-11 DEPred=-2.64D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00235 0.00289 0.00344 0.00458 0.00749 Eigenvalues --- 0.00870 0.00965 0.01498 0.01606 0.01656 Eigenvalues --- 0.01813 0.01900 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02155 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02237 0.02242 0.02289 0.02297 0.02445 Eigenvalues --- 0.02492 0.02581 0.03213 0.03581 0.04697 Eigenvalues --- 0.04830 0.04897 0.05234 0.05537 0.05572 Eigenvalues --- 0.05639 0.06058 0.06461 0.06729 0.07305 Eigenvalues --- 0.07394 0.08463 0.08482 0.09379 0.12713 Eigenvalues --- 0.15268 0.15655 0.15809 0.15896 0.15987 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16016 Eigenvalues --- 0.16037 0.16099 0.16165 0.17146 0.18449 Eigenvalues --- 0.19380 0.20578 0.21204 0.22009 0.22082 Eigenvalues --- 0.22629 0.22968 0.23455 0.23701 0.23968 Eigenvalues --- 0.24388 0.24743 0.24922 0.24969 0.25068 Eigenvalues --- 0.25245 0.25604 0.25785 0.25966 0.27550 Eigenvalues --- 0.28092 0.29597 0.29782 0.30263 0.30582 Eigenvalues --- 0.31892 0.33590 0.34391 0.34471 0.34565 Eigenvalues --- 0.34615 0.34766 0.34917 0.34981 0.35303 Eigenvalues --- 0.35365 0.35387 0.35413 0.35430 0.35453 Eigenvalues --- 0.35679 0.35926 0.36026 0.36611 0.37067 Eigenvalues --- 0.41004 0.41458 0.42223 0.42284 0.42362 Eigenvalues --- 0.42877 0.43762 0.45379 0.46293 0.46607 Eigenvalues --- 0.46869 0.46929 0.47173 0.47323 0.47773 Eigenvalues --- 0.48076 0.48316 0.49602 0.50394 0.52256 Eigenvalues --- 0.53042 0.54126 0.54667 0.55989 0.59377 Eigenvalues --- 0.64009 0.67666 1.25925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.55930480D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34625591D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 -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 0.000024 0.000004 NO Predicted change in Energy=-1.106026D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995623 7.983383 6.705345 2 9 0 -2.015820 10.796396 2.824373 3 9 0 2.461902 9.478486 0.052735 4 8 0 1.049061 8.394235 4.505518 5 7 0 1.083590 11.158335 5.096602 6 7 0 2.107069 10.873406 5.928145 7 7 0 2.704451 12.485576 4.457013 8 7 0 -0.529293 7.361554 6.476197 9 7 0 3.815250 4.266445 11.913519 10 6 0 3.051373 11.696178 5.506347 11 6 0 1.457809 12.111874 4.225239 12 6 0 -0.144640 10.403717 5.144055 13 6 0 -0.084437 9.167520 4.203923 14 6 0 -1.387743 8.321471 4.371863 15 6 0 -1.376302 7.099210 3.446649 16 6 0 -1.519539 7.873714 5.799364 17 6 0 -2.201487 7.296344 8.061287 18 6 0 -0.888086 7.035864 7.764222 19 6 0 3.016505 4.738429 11.211704 20 6 0 0.111994 6.451377 8.664037 21 6 0 -0.089781 6.418166 10.052226 22 6 0 0.857423 5.854157 10.892026 23 6 0 2.034944 5.317662 10.349719 24 6 0 2.252423 5.352701 8.965001 25 6 0 1.295664 5.916007 8.134339 26 6 0 0.061835 9.644874 2.768031 27 6 0 1.202547 9.324511 2.032175 28 6 0 1.349005 9.801971 0.737665 29 6 0 0.392142 10.601093 0.127930 30 6 0 -0.751300 10.927089 0.851522 31 6 0 -0.895476 10.448481 2.144773 32 1 0 4.023666 11.731588 5.978951 33 1 0 0.798778 12.498476 3.461005 34 1 0 0.851648 7.943415 5.351499 35 1 0 -2.242825 8.955951 4.124741 36 1 0 -2.739602 7.103851 8.978918 37 1 0 -0.985794 6.852578 10.484246 38 1 0 0.697608 5.833782 11.965111 39 1 0 3.164687 4.936690 8.549751 40 1 0 1.455260 5.938363 7.061683 41 1 0 1.971915 8.707464 2.479580 42 1 0 0.541088 10.957473 -0.885620 43 1 0 -1.532121 11.548541 0.425907 44 1 0 -0.974357 11.057416 4.872951 45 1 0 -0.277745 10.078348 6.176999 46 1 0 -0.497676 6.482886 3.650284 47 1 0 -2.273083 6.493714 3.600655 48 1 0 -1.346266 7.412251 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892341 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622500 4.241476 4.795727 0.000000 5 N 5.413719 3.860099 5.492016 2.826803 0.000000 6 N 5.915551 5.161157 6.049145 3.047874 1.349132 7 N 7.603656 5.272552 5.338454 4.413813 2.190396 8 N 2.553814 5.229122 7.395236 2.727857 4.349737 9 N 9.344982 12.619597 13.025941 8.920142 10.071270 10 C 7.196430 5.803364 5.916715 3.989202 2.080706 11 C 6.559606 3.969762 5.035149 3.750529 1.344824 12 C 4.052623 3.006067 5.794105 2.422945 1.442306 13 C 4.016753 2.878652 4.879846 1.404901 2.474774 14 C 2.853896 2.985709 5.900281 2.441551 3.831518 15 C 3.744738 3.803340 5.649020 2.946299 5.024929 16 C 1.735412 4.199873 7.172929 2.922787 4.249575 17 C 1.715008 6.301595 9.520811 4.941145 5.873334 18 C 2.541795 6.309952 8.755333 4.027016 5.291358 19 C 8.184294 11.505241 12.136652 7.887248 9.074459 20 C 3.980050 7.583433 9.425496 4.684663 5.985486 21 C 4.700577 8.667201 10.764128 5.997314 6.957312 22 C 6.075184 9.887784 11.541246 6.875770 7.859541 23 C 6.759743 10.151652 11.114073 6.677720 7.912886 24 C 6.290351 9.249812 9.823160 5.530461 7.073617 25 C 4.973048 7.935986 8.908631 4.401224 6.062575 26 C 5.254622 2.376096 3.627787 2.357450 2.959188 27 C 6.423533 3.626557 2.351141 2.646960 3.573202 28 C 7.602386 4.082314 1.346221 4.033411 4.572801 29 C 7.848041 3.620392 2.355802 4.946215 5.047408 30 C 6.926012 2.346963 3.614025 4.796701 4.630443 31 C 5.593402 1.355755 4.073021 3.684327 3.624072 32 H 7.990439 6.877597 6.529595 4.707144 3.122692 33 H 6.731218 3.350274 4.847951 4.242457 2.133606 34 H 4.078724 4.769512 5.746848 0.978721 3.233339 35 H 2.858691 2.264890 6.244095 3.361105 4.106098 36 H 2.451174 7.213679 10.600532 6.002529 6.791760 37 H 4.426988 8.676883 11.295947 6.500963 7.200596 38 H 6.776863 10.749108 12.581785 7.894616 8.699210 39 H 7.115728 9.692975 9.660285 5.725933 7.413775 40 H 4.911155 7.321453 7.916511 3.567952 5.589972 41 H 6.561846 4.514926 2.593094 2.248155 3.693873 42 H 8.886861 4.508634 2.599507 5.991043 6.010128 43 H 7.367736 2.559751 4.514045 5.766747 5.367457 44 H 4.110094 2.312887 6.126612 3.364782 2.072522 45 H 3.472015 3.844035 6.735883 2.718547 2.046182 46 H 4.221923 4.646855 5.538509 2.603282 5.143156 47 H 3.518562 4.379712 6.626966 3.932861 5.938333 48 H 4.645930 3.475780 4.927472 3.337082 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425367 6.386690 0.000000 9 N 9.077143 11.152914 7.617035 0.000000 10 C 1.321581 1.358163 5.705325 9.840543 0.000000 11 C 2.203459 1.321926 5.619691 11.234676 2.086501 12 C 2.430143 3.594925 3.343249 9.958538 3.466440 13 C 3.268897 4.341825 2.936433 9.933075 4.233641 14 C 4.598706 5.838927 2.467104 10.019529 5.690470 15 C 5.704056 6.832739 3.156645 10.327858 6.706622 16 C 4.708187 6.396348 1.304223 8.880048 5.965762 17 C 5.992439 7.999197 2.304994 7.760226 7.312919 18 C 5.202775 7.317330 1.376160 6.856218 6.506601 19 C 8.147454 10.283069 6.471359 1.163318 8.997920 20 C 5.569540 7.799452 2.454856 5.389543 6.791089 21 C 6.456265 8.713644 3.724397 4.831520 7.641287 22 C 7.169003 9.423196 4.867728 3.508991 8.243067 23 C 7.100832 9.303290 5.075133 2.592300 8.073217 24 C 6.302524 8.450100 4.238818 3.509436 7.269133 25 C 5.486481 7.659416 2.858235 4.832346 6.587809 26 C 3.959620 4.231510 4.394710 11.254136 4.543519 27 C 4.289034 4.257686 5.157693 11.404000 4.594870 28 C 5.353851 4.782523 6.512633 12.713148 5.406145 29 C 6.054554 5.257282 7.186386 13.811066 6.099024 30 C 5.826256 5.231698 6.663280 13.696180 6.059639 31 C 4.848685 4.738744 5.331458 12.483466 5.332406 32 H 2.100572 2.150610 6.330394 9.538915 1.081648 33 H 3.230983 2.150300 6.102714 12.178277 3.146632 34 H 3.239359 4.986403 1.873634 8.084748 4.352699 35 H 5.084336 6.086394 3.317776 10.925054 6.119330 36 H 6.856163 8.890911 3.348954 7.721971 8.166002 37 H 6.818425 9.037484 4.065945 5.637458 8.033595 38 H 7.989327 10.229629 5.828169 3.489828 9.034574 39 H 6.575407 8.599302 4.881094 3.491046 7.413894 40 H 5.105332 7.156171 2.511317 5.648467 6.174064 41 H 4.074576 4.326776 4.903108 10.588661 4.388503 42 H 6.991907 5.963135 8.262730 14.809050 6.906842 43 H 6.631299 5.922533 7.425801 14.614668 6.844055 44 H 3.262281 3.968157 4.053132 10.891613 4.125010 45 H 2.526140 4.200785 2.744771 9.134467 3.761671 46 H 5.590171 6.851038 2.959534 9.580971 6.574125 47 H 6.616997 7.836556 3.473139 10.541928 7.684213 48 H 6.029481 6.810231 4.157810 11.271603 6.880564 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323883 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810782 3.913814 2.553485 1.532995 0.000000 16 C 5.413361 2.953082 2.505770 1.501871 2.481056 17 C 7.162056 4.732508 4.781470 3.914705 4.691979 18 C 6.617666 4.331330 4.226765 3.662041 4.345549 19 C 10.276571 8.882830 8.851083 8.889264 9.228549 20 C 7.318154 5.298785 5.225767 4.916221 5.464050 21 C 8.292594 6.322797 6.462323 6.129747 6.764066 22 C 9.163271 7.398770 7.523045 7.323998 7.872314 23 C 9.165351 7.597201 7.555395 7.514813 7.903346 24 C 8.293562 6.771875 6.533117 6.569728 6.831555 25 C 7.327764 5.581739 5.284429 5.209910 5.523931 26 C 3.187207 2.502791 1.520213 2.534748 3.001527 27 C 3.555851 3.558566 2.529320 3.631781 3.688247 28 C 4.184574 4.691412 3.804238 4.784252 4.697959 29 C 4.495114 5.048624 4.346950 5.135721 5.138529 30 C 4.203076 4.366669 3.844396 4.425732 4.666688 31 C 3.554317 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551896 33 H 1.080665 2.847931 3.525232 4.801865 5.820933 34 H 4.360269 2.662463 1.921359 2.473356 3.050394 35 H 4.864632 2.745434 2.170177 1.093068 2.158276 36 H 8.080595 5.685869 5.840309 4.953290 5.697772 37 H 8.532676 6.468057 6.753803 6.299241 7.052736 38 H 9.994897 8.253514 8.483009 8.258009 8.858137 39 H 8.549743 7.241463 6.880621 7.045290 7.165104 40 H 6.793943 5.116284 4.578746 4.582249 4.736431 41 H 3.860264 3.802172 2.722792 3.875181 3.838264 42 H 5.319201 6.093755 5.431267 6.189509 6.109922 43 H 4.867438 5.049420 4.694513 5.099548 5.380121 44 H 2.728891 1.090528 2.193459 2.812005 4.226499 45 H 3.310098 1.091126 2.181744 2.752677 4.187709 46 H 5.986652 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769028 4.233669 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716842 1.403169 22 C 5.971915 4.410206 3.771789 2.451260 2.424102 23 C 6.314545 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942850 3.760014 2.451290 2.424686 25 C 4.148505 3.760417 2.481901 3.717278 1.402952 26 C 3.850549 6.217458 5.715873 10.202886 6.705507 27 C 4.868909 7.214645 6.516518 10.420476 7.309295 28 C 6.129235 8.515844 7.875813 11.752681 8.693909 29 C 6.577103 8.976995 8.524248 12.810470 9.495459 30 C 5.864677 8.201590 7.933837 12.642359 9.045036 31 C 4.513858 6.829844 6.574513 11.406907 7.713148 32 H 6.755928 7.922124 7.025833 8.792061 7.098697 33 H 5.677230 7.564811 7.155649 11.189726 8.006911 34 H 2.414119 4.133193 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611605 2.942188 37 H 4.824492 2.746920 2.727942 4.584453 2.163160 38 H 6.862470 5.077764 4.648322 2.672957 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026800 2.681295 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648543 6.840815 42 H 7.644918 10.048519 9.604235 13.825681 10.568112 43 H 6.509881 8.765173 8.638859 13.542563 9.826036 44 H 3.360272 5.081043 4.953764 9.799815 6.063670 45 H 2.558334 3.871805 3.485470 8.044567 4.414994 46 H 2.756293 4.798087 4.169255 8.518666 5.050783 47 H 2.703063 4.532833 4.421248 9.433389 5.597162 48 H 3.435157 5.726933 5.397137 10.189873 6.503154 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968320 9.000100 8.949855 7.850086 6.650116 27 C 8.627755 9.521524 9.269803 8.058634 6.990206 28 C 10.014054 10.905868 10.628787 9.396873 8.355499 29 C 10.780574 11.773515 11.623184 10.445098 9.320353 30 C 10.267470 11.363730 11.377371 10.291972 9.074163 31 C 8.911812 10.034686 10.111073 9.076990 7.824278 32 H 7.857764 8.289005 8.012307 7.262505 6.775594 33 H 9.011320 9.968475 10.027291 9.136145 8.088006 34 H 5.030855 5.921357 5.768619 4.661691 3.471560 35 H 6.797869 8.064045 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290277 4.290415 37 H 1.085446 2.135551 3.391005 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175356 8.952805 8.569353 7.307106 6.342385 42 H 11.859164 12.839660 12.659855 11.461975 10.360764 43 H 11.003049 12.152184 12.248667 11.208359 9.956994 44 H 7.009280 8.164472 8.485025 7.726626 6.497980 45 H 5.333820 6.431475 6.739751 6.042056 4.861263 46 H 6.415249 7.394216 7.256331 6.089875 4.862527 47 H 6.811408 7.960729 8.092716 7.110438 5.798620 48 H 7.818391 8.910811 8.889419 7.764969 6.488758 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510035 5.415696 6.192602 6.978570 7.052521 33 H 3.027597 3.504089 3.871753 3.856787 3.417807 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761654 4.047870 5.008919 5.062019 4.101706 36 H 7.271861 8.290302 9.587221 10.018907 9.199188 37 H 8.272509 9.073962 10.447298 11.099700 10.461644 38 H 9.975716 10.540558 11.925871 12.764773 12.310686 39 H 8.076074 8.098256 9.380637 10.521384 10.511069 40 H 5.840830 6.068427 7.411610 8.423075 8.265736 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976415 4.906602 4.958909 4.029718 45 H 3.453155 4.465322 5.684106 6.108458 5.413440 46 H 3.330103 3.685630 4.786429 5.491664 5.258168 47 H 4.009353 4.749058 5.679859 6.002816 5.434002 48 H 2.665142 3.207539 3.967089 4.283920 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367515 0.000000 33 H 2.967397 4.162700 0.000000 34 H 4.428419 4.980526 4.932073 0.000000 35 H 2.821926 7.100082 4.716076 3.479358 0.000000 36 H 7.828977 8.726828 8.489374 5.173017 5.219205 37 H 9.082152 8.318480 9.186227 5.559784 6.815248 38 H 10.966878 9.037748 10.805008 6.943640 8.936749 39 H 9.374887 7.315565 9.416659 4.961789 8.060791 40 H 7.074117 6.428878 7.512052 2.703573 5.604221 41 H 3.371227 5.059704 4.087936 3.175955 4.531262 42 H 3.392060 7.736274 4.618901 6.934166 6.071242 43 H 2.137743 7.857263 3.943005 6.552919 4.572525 44 H 2.796423 5.163136 2.685936 3.641471 2.566123 45 H 4.096028 4.612435 3.793751 2.552434 3.055009 46 H 4.260370 7.308494 6.156618 2.616860 3.063773 47 H 4.433686 8.528814 6.746332 3.864070 2.517577 48 H 3.080085 7.765531 5.621134 3.718299 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324864 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304078 4.963808 4.307660 0.000000 40 H 4.757207 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732887 9.992858 7.244889 5.378710 42 H 11.087040 12.184227 13.835390 11.496057 9.443876 43 H 9.714281 11.113987 13.068412 11.479260 9.188692 44 H 5.967054 7.011949 8.965521 8.253111 6.074396 45 H 4.770652 5.427642 7.243610 6.626985 4.574434 46 H 5.814307 6.861338 8.425342 6.309390 3.968388 47 H 5.432828 7.012112 8.900822 7.515798 5.117389 48 H 6.732151 8.111852 9.907825 8.018698 5.635109 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955477 4.508714 0.000000 45 H 4.539957 7.164074 6.067124 1.773242 0.000000 46 H 3.523943 6.455648 6.093237 4.759040 4.400001 47 H 4.917063 6.926137 6.014925 4.912515 4.844433 48 H 3.562903 5.188874 4.586885 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737623 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969812210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425777923 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000015 -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 4.55D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3094 1478. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000244 -0.000003035 -0.000001904 2 9 -0.000000398 -0.000001593 -0.000000949 3 9 0.000002235 0.000002684 0.000001242 4 8 0.000000633 0.000000796 0.000000201 5 7 -0.000001950 0.000001027 0.000000693 6 7 -0.000002093 0.000001346 0.000001353 7 7 -0.000002977 0.000002250 0.000001751 8 7 0.000000261 -0.000000899 -0.000000620 9 7 0.000000044 0.000001907 0.000001133 10 6 -0.000002717 0.000002097 0.000002252 11 6 -0.000002560 0.000001058 0.000001269 12 6 -0.000001456 -0.000000500 -0.000000027 13 6 0.000000220 -0.000000042 -0.000000182 14 6 0.000000759 -0.000001324 -0.000000931 15 6 0.000002321 -0.000001010 -0.000001069 16 6 0.000000417 -0.000001703 -0.000001115 17 6 -0.000000381 -0.000002528 -0.000001652 18 6 0.000000119 -0.000001459 -0.000000893 19 6 0.000000251 0.000001234 0.000000975 20 6 0.000000013 -0.000000711 -0.000000422 21 6 -0.000000724 -0.000001083 -0.000000724 22 6 -0.000000612 -0.000000478 -0.000000173 23 6 -0.000000104 0.000000702 0.000000412 24 6 0.000000735 0.000001060 0.000000421 25 6 0.000000717 0.000000362 0.000000114 26 6 0.000000491 0.000000224 0.000000073 27 6 0.000001261 0.000001298 0.000000568 28 6 0.000001299 0.000001650 0.000000953 29 6 0.000001210 0.000000947 0.000000284 30 6 0.000000526 -0.000000175 -0.000000200 31 6 0.000000027 -0.000000484 -0.000000228 32 1 -0.000002923 0.000003075 0.000002545 33 1 -0.000002212 0.000000724 0.000000984 34 1 0.000000586 0.000000353 0.000000318 35 1 0.000000330 -0.000001948 -0.000001345 36 1 -0.000000675 -0.000003200 -0.000001869 37 1 -0.000001321 -0.000001930 -0.000000984 38 1 -0.000001248 -0.000000761 -0.000000241 39 1 0.000001365 0.000001864 0.000000956 40 1 0.000001313 0.000000679 0.000000182 41 1 0.000001447 0.000001891 0.000000913 42 1 0.000001372 0.000001226 0.000000534 43 1 0.000000151 -0.000000746 -0.000000518 44 1 -0.000001837 -0.000001000 -0.000000361 45 1 -0.000001707 -0.000000577 -0.000000040 46 1 0.000002708 -0.000000406 -0.000000799 47 1 0.000002719 -0.000001937 -0.000001769 48 1 0.000002609 -0.000000925 -0.000001111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003200 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000050 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 17 101 DE= 7.50D-11 DEPred=-1.11D-11 R=-6.78D+00 Trust test=-6.78D+00 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 Eigenvalues --- 0.00253 0.00295 0.00350 0.00477 0.00694 Eigenvalues --- 0.00877 0.00966 0.01499 0.01608 0.01656 Eigenvalues --- 0.01813 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02155 0.02170 0.02181 0.02193 Eigenvalues --- 0.02198 0.02205 0.02216 0.02226 0.02233 Eigenvalues --- 0.02238 0.02242 0.02290 0.02299 0.02443 Eigenvalues --- 0.02493 0.02601 0.03214 0.03579 0.04697 Eigenvalues --- 0.04833 0.04898 0.05234 0.05535 0.05562 Eigenvalues --- 0.05639 0.06054 0.06468 0.06711 0.07234 Eigenvalues --- 0.07390 0.08458 0.08488 0.09375 0.12687 Eigenvalues --- 0.15189 0.15674 0.15800 0.15897 0.15988 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16016 Eigenvalues --- 0.16035 0.16106 0.16155 0.17088 0.18438 Eigenvalues --- 0.19332 0.20625 0.21211 0.22010 0.22125 Eigenvalues --- 0.22669 0.22974 0.23437 0.23713 0.23963 Eigenvalues --- 0.24401 0.24752 0.24925 0.24969 0.25070 Eigenvalues --- 0.25226 0.25591 0.25789 0.25966 0.27550 Eigenvalues --- 0.28090 0.29569 0.29777 0.30255 0.30574 Eigenvalues --- 0.31886 0.33607 0.34398 0.34474 0.34577 Eigenvalues --- 0.34620 0.34765 0.34892 0.34979 0.35303 Eigenvalues --- 0.35365 0.35388 0.35409 0.35431 0.35453 Eigenvalues --- 0.35678 0.35925 0.36019 0.36608 0.37066 Eigenvalues --- 0.41049 0.41505 0.42231 0.42278 0.42381 Eigenvalues --- 0.42888 0.43767 0.45381 0.46309 0.46596 Eigenvalues --- 0.46869 0.46970 0.47159 0.47295 0.47765 Eigenvalues --- 0.48084 0.48246 0.49629 0.50414 0.52282 Eigenvalues --- 0.53023 0.54151 0.54771 0.56027 0.59458 Eigenvalues --- 0.63935 0.67697 1.25941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.48263435D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53434423D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 -0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000023 0.000004 NO Predicted change in Energy=-1.136630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983394 6.705350 2 9 0 -2.015820 10.796385 2.824370 3 9 0 2.461919 9.478502 0.052748 4 8 0 1.049064 8.394233 4.505522 5 7 0 1.083581 11.158342 5.096597 6 7 0 2.107075 10.873412 5.928121 7 7 0 2.704420 12.485608 4.457003 8 7 0 -0.529293 7.361546 6.476196 9 7 0 3.815241 4.266422 11.913516 10 6 0 3.051364 11.696198 5.506321 11 6 0 1.457778 12.111897 4.225241 12 6 0 -0.144642 10.403713 5.144056 13 6 0 -0.084434 9.167516 4.203925 14 6 0 -1.387739 8.321465 4.371863 15 6 0 -1.376293 7.099203 3.446651 16 6 0 -1.519537 7.873710 5.799364 17 6 0 -2.201483 7.296357 8.061292 18 6 0 -0.888085 7.035865 7.764224 19 6 0 3.016498 4.738411 11.211702 20 6 0 0.111993 6.451374 8.664038 21 6 0 -0.089767 6.418191 10.052229 22 6 0 0.857434 5.854177 10.892029 23 6 0 2.034938 5.317649 10.349718 24 6 0 2.252403 5.352660 8.964997 25 6 0 1.295647 5.915971 8.134336 26 6 0 0.061840 9.644872 2.768034 27 6 0 1.202558 9.324517 2.032183 28 6 0 1.349018 9.801980 0.737674 29 6 0 0.392154 10.601097 0.127936 30 6 0 -0.751293 10.927086 0.851524 31 6 0 -0.895473 10.448475 2.144773 32 1 0 4.023664 11.731612 5.978911 33 1 0 0.798732 12.498503 3.461023 34 1 0 0.851651 7.943410 5.351502 35 1 0 -2.242822 8.955942 4.124737 36 1 0 -2.739595 7.103871 8.978926 37 1 0 -0.985767 6.852629 10.484251 38 1 0 0.697631 5.833824 11.965116 39 1 0 3.164654 4.936623 8.549744 40 1 0 1.455231 5.938307 7.061677 41 1 0 1.971927 8.707473 2.479589 42 1 0 0.541102 10.957480 -0.885613 43 1 0 -1.532116 11.548534 0.425907 44 1 0 -0.974364 11.057406 4.872953 45 1 0 -0.277742 10.078346 6.177002 46 1 0 -0.497666 6.482881 3.650289 47 1 0 -2.273073 6.493705 3.600654 48 1 0 -1.346253 7.412242 2.399758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892332 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622497 4.241476 4.795727 0.000000 5 N 5.413708 3.860093 5.492003 2.826811 0.000000 6 N 5.915552 5.161150 6.049107 3.047869 1.349132 7 N 7.603645 5.272536 5.338441 4.413832 2.190396 8 N 2.553814 5.229122 7.395238 2.727858 4.349749 9 N 9.344982 12.619598 13.025939 8.920142 10.071292 10 C 7.196428 5.803351 5.916678 3.989208 2.080706 11 C 6.559589 3.969748 5.035153 3.750551 1.344824 12 C 4.052609 3.006068 5.794100 2.422946 1.442306 13 C 4.016748 2.878652 4.879846 1.404900 2.474775 14 C 2.853897 2.985707 5.900285 2.441551 3.831519 15 C 3.744746 3.803338 5.649028 2.946297 5.024929 16 C 1.735412 4.199870 7.172932 2.922787 4.249577 17 C 1.715008 6.301588 9.520812 4.941142 5.873329 18 C 2.541795 6.309948 8.755334 4.027015 5.291362 19 C 8.184293 11.505242 12.136650 7.887248 9.074480 20 C 3.980050 7.583431 9.425497 4.684662 5.985497 21 C 4.700578 8.667191 10.764118 5.997303 6.957303 22 C 6.075184 9.887777 11.541236 6.875761 7.859538 23 C 6.759742 10.151652 11.114072 6.677720 7.912904 24 C 6.290349 9.249820 9.823169 5.530471 7.073656 25 C 4.973047 7.935993 8.908641 4.401236 6.062613 26 C 5.254618 2.376096 3.627787 2.357450 2.959181 27 C 6.423533 3.626557 2.351142 2.646959 3.573193 28 C 7.602386 4.082313 1.346221 4.033411 4.572788 29 C 7.848040 3.620392 2.355802 4.946215 5.047394 30 C 6.926008 2.346963 3.614024 4.796700 4.630431 31 C 5.593397 1.355755 4.073021 3.684327 3.624062 32 H 7.990442 6.877583 6.529545 4.707146 3.122692 33 H 6.731192 3.350260 4.847983 4.242485 2.133606 34 H 4.078723 4.769513 5.746848 0.978721 3.233351 35 H 2.858691 2.264886 6.244098 3.361105 4.106097 36 H 2.451175 7.213672 10.600532 6.002526 6.791751 37 H 4.426989 8.676865 11.295929 6.500945 7.200568 38 H 6.776864 10.749096 12.581769 7.894602 8.699196 39 H 7.115726 9.692988 9.660303 5.725952 7.413830 40 H 4.911151 7.321467 7.916533 3.567979 5.590029 41 H 6.561847 4.514926 2.593094 2.248154 3.693867 42 H 8.886860 4.508634 2.599507 5.991043 6.010114 43 H 7.367731 2.559751 4.514045 5.766746 5.367445 44 H 4.110072 2.312888 6.126611 3.364782 2.072521 45 H 3.472005 3.844039 6.735877 2.718546 2.046183 46 H 4.221930 4.646854 5.538520 2.603279 5.143159 47 H 3.518577 4.379708 6.626976 3.932860 5.938334 48 H 4.645938 3.475778 4.927481 3.337078 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425384 6.386709 0.000000 9 N 9.077175 11.152961 7.617035 0.000000 10 C 1.321581 1.358163 5.705346 9.840591 0.000000 11 C 2.203459 1.321926 5.619705 11.234709 2.086501 12 C 2.430144 3.594924 3.343252 9.958544 3.466440 13 C 3.268890 4.341830 2.936434 9.933075 4.233639 14 C 4.598706 5.838930 2.467103 10.019527 5.690471 15 C 5.704051 6.832744 3.156640 10.327850 6.706621 16 C 4.708195 6.396354 1.304223 8.880047 5.965771 17 C 5.992446 7.999194 2.304994 7.760226 7.312926 18 C 5.202790 7.317342 1.376159 6.856217 6.506619 19 C 8.147485 10.283113 6.471358 1.163318 8.997966 20 C 5.569561 7.799475 2.454855 5.389542 6.791117 21 C 6.456266 8.713644 3.724394 4.831521 7.641292 22 C 7.169010 9.423205 4.867726 3.508992 8.243082 23 C 7.100861 9.303329 5.075132 2.592301 8.073259 24 C 6.302574 8.450164 4.238819 3.509436 7.269199 25 C 5.486530 7.659474 2.858237 4.832346 6.587870 26 C 3.959602 4.231504 4.394711 11.254136 4.543502 27 C 4.289005 4.257680 5.157695 11.403999 4.594845 28 C 5.353817 4.782508 6.512635 12.713147 5.406112 29 C 6.054524 5.257260 7.186388 13.811066 6.098990 30 C 5.826233 5.231675 6.663280 13.696181 6.059611 31 C 4.848668 4.738728 5.331458 12.483467 5.332386 32 H 2.100572 2.150610 6.330418 9.538975 1.081648 33 H 3.230984 2.150299 6.102725 12.178306 3.146632 34 H 3.239366 4.986426 1.873636 8.084747 4.352715 35 H 5.084337 6.086390 3.317777 10.925054 6.119329 36 H 6.856169 8.890904 3.348953 7.721969 8.166007 37 H 6.818408 9.037458 4.065940 5.637459 8.033578 38 H 7.989323 10.229624 5.828166 3.489829 9.034574 39 H 6.575473 8.599391 4.881096 3.491045 7.413981 40 H 5.105400 7.156253 2.511321 5.648467 6.174146 41 H 4.074547 4.326779 4.903110 10.588660 4.388482 42 H 6.991875 5.963109 8.262731 14.809050 6.906804 43 H 6.631279 5.922506 7.425801 14.614669 6.844027 44 H 3.262285 3.968152 4.053130 10.891617 4.125010 45 H 2.526147 4.200785 2.744776 9.134471 3.761676 46 H 5.590166 6.851049 2.959527 9.580959 6.574127 47 H 6.616996 7.836560 3.473134 10.541918 7.684214 48 H 6.029470 6.810231 4.157805 11.271593 6.880556 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810789 3.913814 2.553485 1.532995 0.000000 16 C 5.413363 2.953079 2.505770 1.501871 2.481056 17 C 7.162046 4.732496 4.781466 3.914705 4.691985 18 C 6.617671 4.331326 4.226762 3.662040 4.345549 19 C 10.276601 8.882836 8.851084 8.889262 9.228540 20 C 7.318168 5.298785 5.225765 4.916219 5.464047 21 C 8.292585 6.322781 6.462312 6.129743 6.764066 22 C 9.163271 7.398759 7.523036 7.323994 7.872311 23 C 9.165377 7.597205 7.555394 7.514811 7.903339 24 C 8.293611 6.771894 6.533126 6.569728 6.831544 25 C 7.327810 5.581759 5.284439 5.209911 5.523920 26 C 3.187211 2.502790 1.520213 2.534749 3.001529 27 C 3.555859 3.558563 2.529320 3.631784 3.688253 28 C 4.184576 4.691408 3.804238 4.784255 4.697966 29 C 4.495107 5.048621 4.346950 5.135723 5.138535 30 C 4.203064 4.366667 3.844396 4.425733 4.666691 31 C 3.554309 3.092159 2.557097 3.118721 3.625424 32 H 3.131093 4.453658 5.157677 6.595074 7.551893 33 H 1.080665 2.847929 3.525246 4.801868 5.820944 34 H 4.360291 2.662466 1.921360 2.473356 3.050389 35 H 4.864626 2.745434 2.170178 1.093068 2.158276 36 H 8.080581 5.685856 5.840304 4.953290 5.697779 37 H 8.532644 6.468027 6.753784 6.299235 7.052739 38 H 9.994883 8.253494 8.482996 8.258004 8.858137 39 H 8.549813 7.241493 6.880638 7.045292 7.165090 40 H 6.794011 5.116318 4.578767 4.582251 4.736415 41 H 3.860279 3.802168 2.722792 3.875185 3.838270 42 H 5.319192 6.093752 5.431267 6.189512 6.109928 43 H 4.867421 5.049419 4.694513 5.099547 5.380123 44 H 2.728882 1.090528 2.193458 2.812000 4.226494 45 H 3.310095 1.091126 2.181745 2.752681 4.187711 46 H 5.986665 4.210569 2.772101 2.166400 1.092386 47 H 6.772994 4.711738 3.507613 2.172392 1.092959 48 H 5.769033 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032218 2.500760 3.716843 1.403169 22 C 5.971913 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451290 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217454 5.715871 10.202886 6.705506 27 C 4.868911 7.214644 6.516518 10.420476 7.309295 28 C 6.129236 8.515843 7.875813 11.752680 8.693909 29 C 6.577104 8.976993 8.524247 12.810470 9.495459 30 C 5.864676 8.201586 7.933835 12.642359 9.045035 31 C 4.513857 6.829839 6.574510 11.406907 7.713146 32 H 6.755940 7.922137 7.025857 8.792118 7.098732 33 H 5.677228 7.564793 7.155648 11.189752 8.006919 34 H 2.414119 4.133191 3.109911 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824488 2.746924 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409025 39 H 6.175170 5.882376 4.631258 2.673435 3.409732 40 H 3.766758 4.026796 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648542 6.840815 42 H 7.644919 10.048518 9.604234 13.825680 10.568111 43 H 6.509879 8.765168 8.638857 13.542564 9.826034 44 H 3.360263 5.081025 4.953755 9.799817 6.063665 45 H 2.558336 3.871794 3.485467 8.044571 4.414993 46 H 2.756293 4.798091 4.169253 8.518655 5.050778 47 H 2.703065 4.532844 4.421249 9.433380 5.597160 48 H 3.435157 5.726938 5.397136 10.189864 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968309 9.000091 8.949855 7.850095 6.650126 27 C 8.627745 9.521515 9.269802 8.058643 6.990216 28 C 10.014044 10.905858 10.628786 9.396882 8.355509 29 C 10.780564 11.773506 11.623183 10.445107 9.320362 30 C 10.267460 11.363722 11.377371 10.291981 9.074172 31 C 8.911802 10.034677 10.111073 9.076998 7.824286 32 H 7.857778 8.289028 8.012360 7.262582 6.775663 33 H 9.011305 9.968469 10.027312 9.136189 8.088047 34 H 5.030845 5.921349 5.768618 4.661699 3.471571 35 H 6.797866 8.064043 8.383722 7.524547 6.151347 36 H 2.940021 4.261493 5.278809 5.290272 4.290409 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175345 8.952795 8.569352 7.307116 6.342397 42 H 11.859154 12.839651 12.659854 11.461984 10.360774 43 H 11.003039 12.152176 12.248666 11.208367 9.957002 44 H 7.009260 8.164457 8.485026 7.726641 6.497994 45 H 5.333803 6.431462 6.739753 6.042073 4.861282 46 H 6.415248 7.394212 7.256321 6.089860 4.862513 47 H 6.811414 7.960731 8.092709 7.110422 5.798605 48 H 7.818389 8.910807 8.889412 7.764958 6.488748 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510015 5.415664 6.192559 6.978528 7.052488 33 H 3.027616 3.504119 3.871781 3.856802 3.417809 34 H 3.192660 3.612267 4.998906 5.878782 5.632189 35 H 2.761654 4.047872 5.008921 5.062020 4.101706 36 H 7.271857 8.290300 9.587220 10.018905 9.199184 37 H 8.272491 9.073944 10.447280 11.099682 10.461626 38 H 9.975702 10.540543 11.925855 12.764758 12.310672 39 H 8.076090 8.098274 9.380654 10.521401 10.511084 40 H 5.840850 6.068449 7.411631 8.423094 8.265753 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976414 4.906601 4.958908 4.029719 45 H 3.453155 4.465319 5.684102 6.108456 5.413440 46 H 3.330106 3.685638 4.786438 5.491672 5.258173 47 H 4.009355 4.749063 5.679866 6.002822 5.434004 48 H 2.665143 3.207544 3.967096 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367493 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428420 4.980541 4.932098 0.000000 35 H 2.821925 7.100081 4.716068 3.479358 0.000000 36 H 7.828972 8.726841 8.489350 5.173015 5.219205 37 H 9.082134 8.318471 9.186189 5.559768 6.815243 38 H 10.966865 9.037757 10.804988 6.943628 8.936746 39 H 9.374902 7.315665 9.416725 4.961804 8.060795 40 H 7.074134 6.428966 7.512115 2.703599 5.604225 41 H 3.371227 5.059674 4.087972 3.175955 4.531264 42 H 3.392061 7.736227 4.618914 6.934166 6.071243 43 H 2.137743 7.857230 3.942997 6.552919 4.572524 44 H 2.796423 5.163138 2.685922 3.641472 2.566117 45 H 4.096029 4.612442 3.793745 2.552436 3.055016 46 H 4.260372 7.308494 6.156637 2.616854 3.063772 47 H 4.433686 8.528815 6.746339 3.864067 2.517576 48 H 3.080086 7.765520 5.621147 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727036 2.462672 0.000000 39 H 6.304071 4.963808 4.307660 0.000000 40 H 4.757199 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732870 9.992843 7.244907 5.378734 42 H 11.087038 12.184209 13.835375 11.496074 9.443895 43 H 9.714276 11.113969 13.068398 11.479275 9.188707 44 H 5.967034 7.011915 8.965498 8.253136 6.074424 45 H 4.770639 5.427609 7.243589 6.627013 4.574468 46 H 5.814314 6.861340 8.425340 6.309371 3.968367 47 H 5.432841 7.012125 8.900829 7.515775 5.117363 48 H 6.732158 8.111852 9.907823 8.018685 5.635095 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955477 4.508715 0.000000 45 H 4.539952 7.164071 6.067125 1.773242 0.000000 46 H 3.523952 6.455656 6.093240 4.759036 4.400001 47 H 4.917070 6.926143 6.014926 4.912510 4.844437 48 H 3.562908 5.188881 4.586888 4.420657 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970369707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426335186 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000013 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 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1095 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2771 368. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000275 -0.000003013 -0.000001876 2 9 -0.000000494 -0.000001539 -0.000000906 3 9 0.000002146 0.000002681 0.000001308 4 8 0.000000671 0.000000733 0.000000434 5 7 -0.000002088 0.000000607 0.000000964 6 7 -0.000002316 0.000001517 0.000001318 7 7 -0.000002659 0.000002217 0.000001971 8 7 0.000000404 -0.000000854 -0.000000694 9 7 0.000000060 0.000001905 0.000001154 10 6 -0.000002749 0.000002294 0.000001954 11 6 -0.000002352 0.000001060 0.000001202 12 6 -0.000001369 -0.000000292 0.000000053 13 6 0.000000011 -0.000000151 -0.000000122 14 6 0.000000792 -0.000001217 -0.000001004 15 6 0.000002274 -0.000001150 -0.000001195 16 6 0.000000474 -0.000001684 -0.000001079 17 6 -0.000000347 -0.000002610 -0.000001563 18 6 0.000000017 -0.000001414 -0.000000921 19 6 0.000000270 0.000001208 0.000001008 20 6 0.000000001 -0.000000712 -0.000000513 21 6 -0.000000723 -0.000001138 -0.000000578 22 6 -0.000000871 -0.000000386 -0.000000104 23 6 0.000000050 0.000000646 0.000000307 24 6 0.000000805 0.000001064 0.000000400 25 6 0.000000717 0.000000422 0.000000088 26 6 0.000000528 0.000000188 0.000000022 27 6 0.000001154 0.000001287 0.000000650 28 6 0.000001481 0.000001662 0.000000725 29 6 0.000001134 0.000000925 0.000000378 30 6 0.000000436 -0.000000156 -0.000000148 31 6 0.000000196 -0.000000485 -0.000000400 32 1 -0.000003016 0.000003042 0.000002531 33 1 -0.000002300 0.000000753 0.000000864 34 1 0.000000552 0.000000485 0.000000141 35 1 0.000000371 -0.000001967 -0.000001318 36 1 -0.000000739 -0.000003177 -0.000001924 37 1 -0.000001304 -0.000001987 -0.000000985 38 1 -0.000001254 -0.000000795 -0.000000221 39 1 0.000001394 0.000001895 0.000000951 40 1 0.000001343 0.000000689 0.000000203 41 1 0.000001474 0.000001874 0.000000920 42 1 0.000001390 0.000001224 0.000000509 43 1 0.000000183 -0.000000749 -0.000000513 44 1 -0.000001832 -0.000001016 -0.000000254 45 1 -0.000001701 -0.000000666 -0.000000109 46 1 0.000002720 -0.000000406 -0.000000785 47 1 0.000002736 -0.000001893 -0.000001748 48 1 0.000002604 -0.000000921 -0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003177 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000041 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 17 102 DE= -5.50D-11 DEPred=-1.14D-11 R= 4.84D+00 Trust test= 4.84D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 Eigenvalues --- 0.00223 0.00287 0.00342 0.00446 0.00775 Eigenvalues --- 0.00875 0.00965 0.01496 0.01613 0.01656 Eigenvalues --- 0.01813 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02170 0.02181 0.02194 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02237 0.02242 0.02291 0.02302 0.02446 Eigenvalues --- 0.02492 0.02581 0.03215 0.03579 0.04697 Eigenvalues --- 0.04826 0.04893 0.05238 0.05540 0.05573 Eigenvalues --- 0.05640 0.06060 0.06463 0.06738 0.07332 Eigenvalues --- 0.07411 0.08468 0.08501 0.09378 0.12721 Eigenvalues --- 0.15310 0.15681 0.15811 0.15904 0.15989 Eigenvalues --- 0.15999 0.16002 0.16003 0.16009 0.16017 Eigenvalues --- 0.16037 0.16099 0.16170 0.17159 0.18450 Eigenvalues --- 0.19400 0.20553 0.21269 0.22014 0.22083 Eigenvalues --- 0.22625 0.22970 0.23459 0.23712 0.23974 Eigenvalues --- 0.24391 0.24745 0.24920 0.24967 0.25071 Eigenvalues --- 0.25229 0.25583 0.25793 0.25975 0.27585 Eigenvalues --- 0.28118 0.29561 0.29784 0.30250 0.30584 Eigenvalues --- 0.31876 0.33609 0.34404 0.34473 0.34582 Eigenvalues --- 0.34617 0.34770 0.34933 0.34981 0.35303 Eigenvalues --- 0.35365 0.35387 0.35407 0.35430 0.35453 Eigenvalues --- 0.35677 0.35926 0.36028 0.36636 0.37059 Eigenvalues --- 0.41269 0.41530 0.42261 0.42332 0.42425 Eigenvalues --- 0.42896 0.43857 0.45384 0.46198 0.46598 Eigenvalues --- 0.46864 0.46935 0.47178 0.47340 0.47779 Eigenvalues --- 0.48095 0.48366 0.49570 0.50490 0.52304 Eigenvalues --- 0.53020 0.54165 0.54704 0.56030 0.59454 Eigenvalues --- 0.64055 0.67761 1.25993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.81507776D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23276953D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 0.00000 0.00000 -0.00000 -0.00000 1.86611 A18 1.93464 0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90214 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 -0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 -0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 -0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 -0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 -0.00000 0.00000 0.00000 0.00000 2.08834 A61 2.09289 -0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 -0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13563 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 -0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 -0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00001 -0.00001 3.14068 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 -0.00000 0.00000 0.00000 0.00000 0.00856 D9 3.06121 -0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05365 0.00000 0.00000 -0.00000 -0.00000 -3.05365 D13 0.09598 0.00000 0.00000 0.00000 0.00000 0.09598 D14 -1.55612 -0.00000 0.00000 -0.00003 -0.00003 -1.55614 D15 2.58756 -0.00000 0.00000 -0.00003 -0.00003 2.58753 D16 0.53857 -0.00000 0.00000 -0.00003 -0.00003 0.53854 D17 1.47769 -0.00000 0.00000 -0.00003 -0.00003 1.47767 D18 -0.66181 -0.00000 0.00000 -0.00003 -0.00003 -0.66184 D19 -2.71080 -0.00000 0.00000 -0.00003 -0.00003 -2.71083 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 -0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00877 D27 3.13441 0.00000 0.00000 0.00001 0.00001 3.13442 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 -0.00000 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0.00000 -0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 -0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.794253D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995625 7.983377 6.705343 2 9 0 -2.015820 10.796402 2.824376 3 9 0 2.461892 9.478478 0.052727 4 8 0 1.049060 8.394237 4.505516 5 7 0 1.083594 11.158332 5.096605 6 7 0 2.107066 10.873404 5.928156 7 7 0 2.704465 12.485564 4.457019 8 7 0 -0.529292 7.361557 6.476197 9 7 0 3.815253 4.266454 11.913522 10 6 0 3.051376 11.696170 5.506360 11 6 0 1.457824 12.111864 4.225238 12 6 0 -0.144638 10.403719 5.144054 13 6 0 -0.084438 9.167522 4.203922 14 6 0 -1.387744 8.321474 4.371863 15 6 0 -1.376306 7.099213 3.446648 16 6 0 -1.519539 7.873715 5.799363 17 6 0 -2.201489 7.296338 8.061284 18 6 0 -0.888086 7.035863 7.764221 19 6 0 3.016507 4.738437 11.211706 20 6 0 0.111995 6.451378 8.664036 21 6 0 -0.089787 6.418156 10.052224 22 6 0 0.857417 5.854149 10.892025 23 6 0 2.034946 5.317668 10.349720 24 6 0 2.252432 5.352719 8.965003 25 6 0 1.295672 5.916022 8.134341 26 6 0 0.061833 9.644875 2.768029 27 6 0 1.202542 9.324509 2.032171 28 6 0 1.348998 9.801967 0.737659 29 6 0 0.392135 10.601090 0.127926 30 6 0 -0.751304 10.927091 0.851521 31 6 0 -0.895478 10.448484 2.144773 32 1 0 4.023666 11.731579 5.978971 33 1 0 0.798799 12.498464 3.460997 34 1 0 0.851648 7.943418 5.351498 35 1 0 -2.242825 8.955955 4.124742 36 1 0 -2.739604 7.103842 8.978914 37 1 0 -0.985806 6.852556 10.484243 38 1 0 0.697597 5.833765 11.965109 39 1 0 3.164701 4.936718 8.549754 40 1 0 1.455273 5.938387 7.061685 41 1 0 1.971910 8.707460 2.479574 42 1 0 0.541080 10.957469 -0.885625 43 1 0 -1.532125 11.548544 0.425908 44 1 0 -0.974353 11.057421 4.872950 45 1 0 -0.277745 10.078349 6.176998 46 1 0 -0.497679 6.482889 3.650281 47 1 0 -2.273086 6.493718 3.600655 48 1 0 -1.346271 7.412254 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892344 0.000000 3 F 8.733677 5.428523 0.000000 4 O 4.622501 4.241476 4.795728 0.000000 5 N 5.413724 3.860101 5.492023 2.826800 0.000000 6 N 5.915550 5.161160 6.049164 3.047877 1.349132 7 N 7.603661 5.272559 5.338464 4.413804 2.190396 8 N 2.553814 5.229122 7.395235 2.727857 4.349732 9 N 9.344983 12.619597 13.025945 8.920144 10.071261 10 C 7.196431 5.803370 5.916736 3.989200 2.080706 11 C 6.559614 3.969767 5.035149 3.750519 1.344824 12 C 4.052629 3.006065 5.794108 2.422945 1.442306 13 C 4.016755 2.878651 4.879847 1.404901 2.474773 14 C 2.853896 2.985710 5.900278 2.441551 3.831517 15 C 3.744734 3.803342 5.649014 2.946300 5.024928 16 C 1.735412 4.199874 7.172927 2.922787 4.249574 17 C 1.715008 6.301598 9.520811 4.941147 5.873337 18 C 2.541795 6.309953 8.755333 4.027017 5.291356 19 C 8.184295 11.505241 12.136655 7.887249 9.074451 20 C 3.980050 7.583433 9.425497 4.684664 5.985481 21 C 4.700577 8.667204 10.764134 5.997319 6.957316 22 C 6.075184 9.887787 11.541252 6.875774 7.859543 23 C 6.759743 10.151652 11.114076 6.677721 7.912878 24 C 6.290352 9.249809 9.823158 5.530457 7.073601 25 C 4.973049 7.935982 8.908627 4.401220 6.062559 26 C 5.254623 2.376096 3.627787 2.357451 2.959191 27 C 6.423533 3.626557 2.351141 2.646960 3.573207 28 C 7.602385 4.082314 1.346220 4.033412 4.572808 29 C 7.848041 3.620392 2.355802 4.946215 5.047415 30 C 6.926013 2.346963 3.614025 4.796701 4.630449 31 C 5.593404 1.355756 4.073021 3.684327 3.624076 32 H 7.990437 6.877603 6.529623 4.707144 3.122692 33 H 6.731229 3.350280 4.847937 4.242444 2.133606 34 H 4.078725 4.769511 5.746849 0.978721 3.233333 35 H 2.858692 2.264891 6.244093 3.361104 4.106099 36 H 2.451174 7.213681 10.600531 6.002531 6.791764 37 H 4.426987 8.676889 11.295955 6.500971 7.200608 38 H 6.776862 10.749112 12.581793 7.894623 8.699216 39 H 7.115729 9.692969 9.660279 5.725927 7.413752 40 H 4.911156 7.321447 7.916503 3.567942 5.589947 41 H 6.561846 4.514926 2.593094 2.248155 3.693877 42 H 8.886861 4.508634 2.599507 5.991044 6.010136 43 H 7.367737 2.559751 4.514045 5.766747 5.367463 44 H 4.110103 2.312886 6.126613 3.364782 2.072523 45 H 3.472020 3.844032 6.735886 2.718547 2.046181 46 H 4.221919 4.646856 5.538503 2.603283 5.143155 47 H 3.518556 4.379714 6.626960 3.932862 5.938333 48 H 4.645927 3.475781 4.927466 3.337084 5.216353 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425359 6.386682 0.000000 9 N 9.077131 11.152894 7.617036 0.000000 10 C 1.321581 1.358163 5.705316 9.840524 0.000000 11 C 2.203459 1.321926 5.619685 11.234663 2.086501 12 C 2.430143 3.594925 3.343248 9.958537 3.466440 13 C 3.268900 4.341824 2.936433 9.933076 4.233643 14 C 4.598706 5.838927 2.467104 10.019531 5.690470 15 C 5.704058 6.832738 3.156647 10.327863 6.706623 16 C 4.708183 6.396346 1.304223 8.880049 5.965759 17 C 5.992436 7.999198 2.304994 7.760226 7.312916 18 C 5.202768 7.317325 1.376160 6.856219 6.506593 19 C 8.147442 10.283051 6.471360 1.163318 8.997902 20 C 5.569530 7.799442 2.454856 5.389543 6.791077 21 C 6.456263 8.713644 3.724398 4.831520 7.641283 22 C 7.168999 9.423192 4.867729 3.508992 8.243061 23 C 7.100819 9.303274 5.075133 2.592301 8.073200 24 C 6.302503 8.450073 4.238818 3.509437 7.269105 25 C 5.486461 7.659391 2.858235 4.832347 6.587783 26 C 3.959629 4.231513 4.394710 11.254138 4.543527 27 C 4.289049 4.257690 5.157692 11.404003 4.594883 28 C 5.353868 4.782533 6.512632 12.713152 5.406164 29 C 6.054569 5.257295 7.186386 13.811069 6.099042 30 C 5.826267 5.231710 6.663280 13.696182 6.059653 31 C 4.848693 4.738752 5.331458 12.483467 5.332415 32 H 2.100572 2.150610 6.330383 9.538891 1.081648 33 H 3.230983 2.150299 6.102709 12.178266 3.146632 34 H 3.239357 4.986393 1.873634 8.084750 4.352693 35 H 5.084336 6.086397 3.317776 10.925055 6.119332 36 H 6.856161 8.890914 3.348954 7.721972 8.166000 37 H 6.818431 9.037493 4.065946 5.637458 8.033601 38 H 7.989329 10.229631 5.828170 3.489828 9.034573 39 H 6.575379 8.599265 4.881093 3.491047 7.413857 40 H 5.105303 7.156136 2.511316 5.648468 6.174030 41 H 4.074592 4.326777 4.903107 10.588665 4.388516 42 H 6.991923 5.963149 8.262729 14.809053 6.906862 43 H 6.631309 5.922546 7.425801 14.614670 6.844068 44 H 3.262279 3.968160 4.053133 10.891612 4.125010 45 H 2.526136 4.200784 2.744768 9.134466 3.761669 46 H 5.590173 6.851033 2.959536 9.580977 6.574125 47 H 6.616997 7.836555 3.473140 10.541932 7.684213 48 H 6.029486 6.810232 4.157812 11.271608 6.880569 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323879 1.554238 0.000000 14 C 4.741921 2.545061 1.562885 0.000000 15 C 5.810780 3.913815 2.553485 1.532995 0.000000 16 C 5.413360 2.953083 2.505770 1.501871 2.481056 17 C 7.162060 4.732513 4.781473 3.914705 4.691977 18 C 6.617664 4.331332 4.226766 3.662041 4.345549 19 C 10.276559 8.882829 8.851084 8.889265 9.228553 20 C 7.318148 5.298785 5.225767 4.916221 5.464052 21 C 8.292598 6.322803 6.462328 6.129748 6.764066 22 C 9.163271 7.398775 7.523049 7.323999 7.872315 23 C 9.165340 7.597200 7.555395 7.514814 7.903349 24 C 8.293541 6.771868 6.533114 6.569728 6.831560 25 C 7.327745 5.581731 5.284425 5.209910 5.523935 26 C 3.187206 2.502792 1.520213 2.534747 3.001526 27 C 3.555849 3.558568 2.529321 3.631779 3.688244 28 C 4.184576 4.691415 3.804239 4.784250 4.697955 29 C 4.495118 5.048626 4.346950 5.135720 5.138525 30 C 4.203082 4.366670 3.844396 4.425732 4.666686 31 C 3.554321 3.092161 2.557097 3.118722 3.625423 32 H 3.131093 4.453657 5.157684 6.595072 7.551898 33 H 1.080665 2.847931 3.525226 4.801863 5.820927 34 H 4.360259 2.662461 1.921359 2.473356 3.050395 35 H 4.864634 2.745434 2.170177 1.093068 2.158276 36 H 8.080602 5.685875 5.840311 4.953289 5.697768 37 H 8.532689 6.468070 6.753811 6.299243 7.052734 38 H 9.994903 8.253522 8.483015 8.258010 8.858138 39 H 8.549713 7.241451 6.880615 7.045290 7.165111 40 H 6.793914 5.116269 4.578737 4.582248 4.736438 41 H 3.860259 3.802174 2.722792 3.875179 3.838259 42 H 5.319207 6.093757 5.431267 6.189508 6.109918 43 H 4.867446 5.049421 4.694513 5.099547 5.380120 44 H 2.728894 1.090528 2.193460 2.812008 4.226501 45 H 3.310099 1.091126 2.181743 2.752675 4.187708 46 H 5.986646 4.210570 2.772101 2.166400 1.092386 47 H 6.772988 4.711738 3.507612 2.172392 1.092959 48 H 5.769026 4.233669 2.815707 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726522 6.610257 5.692906 0.000000 20 C 3.590445 2.535640 1.466783 4.226226 0.000000 21 C 4.716955 3.032215 2.500760 3.716843 1.403169 22 C 5.971916 4.410205 3.771789 2.451261 2.424103 23 C 6.314545 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942850 3.760014 2.451291 2.424687 25 C 4.148505 3.760417 2.481901 3.717278 1.402952 26 C 3.850549 6.217459 5.715874 10.202887 6.705508 27 C 4.868908 7.214645 6.516519 10.420479 7.309296 28 C 6.129234 8.515845 7.875813 11.752683 8.693910 29 C 6.577102 8.976995 8.524248 12.810472 9.495460 30 C 5.864677 8.201591 7.933837 12.642360 9.045036 31 C 4.513858 6.829846 6.574514 11.406908 7.713148 32 H 6.755923 7.922118 7.025822 8.792038 7.098681 33 H 5.677230 7.564818 7.155649 11.189715 8.006907 34 H 2.414119 4.133194 3.109913 7.021435 3.707584 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611605 2.942189 37 H 4.824493 2.746917 2.727942 4.584454 2.163160 38 H 6.862471 5.077762 4.648322 2.672958 3.409026 39 H 6.175169 5.882381 4.631259 2.673436 3.409732 40 H 3.766757 4.026802 2.681295 4.593474 2.152925 41 H 4.889411 7.110837 6.237091 9.648547 6.840816 42 H 7.644917 10.048519 9.604235 13.825683 10.568112 43 H 6.509881 8.765174 8.638860 13.542564 9.826036 44 H 3.360275 5.081051 4.953768 9.799814 6.063672 45 H 2.558333 3.871809 3.485471 8.044566 4.414994 46 H 2.756293 4.798084 4.169256 8.518671 5.050785 47 H 2.703062 4.532829 4.421247 9.433393 5.597163 48 H 3.435157 5.726931 5.397137 10.189877 6.503156 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403026 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968324 9.000104 8.949856 7.850083 6.650113 27 C 8.627760 9.521530 9.269805 8.058631 6.990202 28 C 10.014059 10.905873 10.628789 9.396871 8.355495 29 C 10.780578 11.773520 11.623185 10.445096 9.320349 30 C 10.267474 11.363734 11.377372 10.291970 9.074160 31 C 8.911816 10.034689 10.111074 9.076987 7.824275 32 H 7.857757 8.288994 8.012285 7.262473 6.775565 33 H 9.011326 9.968477 10.027282 9.136126 8.087989 34 H 5.030859 5.921361 5.768620 4.661688 3.471556 35 H 6.797870 8.064045 8.383722 7.524545 6.151344 36 H 2.940016 4.261490 5.278812 5.290279 4.290416 37 H 1.085446 2.135550 3.391005 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145014 1.084695 41 H 8.175361 8.952810 8.569355 7.307104 6.342382 42 H 11.859169 12.839665 12.659856 11.461973 10.360761 43 H 11.003053 12.152187 12.248667 11.208357 9.956991 44 H 7.009287 8.164477 8.485025 7.726620 6.497974 45 H 5.333827 6.431480 6.739750 6.042048 4.861254 46 H 6.415250 7.394218 7.256335 6.089882 4.862534 47 H 6.811405 7.960727 8.092719 7.110444 5.798627 48 H 7.818392 8.910813 8.889423 7.764974 6.488762 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385401 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510046 5.415714 6.192625 6.978592 7.052538 33 H 3.027589 3.504075 3.871742 3.856782 3.417806 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047869 5.008918 5.062018 4.101706 36 H 7.271862 8.290302 9.587222 10.018908 9.199189 37 H 8.272517 9.073970 10.447306 11.099708 10.461651 38 H 9.975722 10.540565 11.925878 12.764779 12.310692 39 H 8.076068 8.098251 9.380632 10.521379 10.511064 40 H 5.840823 6.068419 7.411602 8.423068 8.265730 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976416 4.906603 4.958909 4.029719 45 H 3.453155 4.465324 5.684108 6.108459 5.413440 46 H 3.330102 3.685626 4.786425 5.491661 5.258167 47 H 4.009352 4.749054 5.679855 6.002813 5.434000 48 H 2.665141 3.207535 3.967085 4.283916 3.886527 31 32 33 34 35 31 C 0.000000 32 H 6.367527 0.000000 33 H 2.967397 4.162700 0.000000 34 H 4.428419 4.980521 4.932062 0.000000 35 H 2.821926 7.100083 4.716080 3.479357 0.000000 36 H 7.828979 8.726823 8.489384 5.173019 5.219204 37 H 9.082159 8.318482 9.186243 5.559791 6.815250 38 H 10.966883 9.037743 10.805016 6.943646 8.936751 39 H 9.374882 7.315524 9.416631 4.961784 8.060790 40 H 7.074110 6.428841 7.512025 2.703563 5.604220 41 H 3.371227 5.059722 4.087921 3.175956 4.531260 42 H 3.392060 7.736299 4.618897 6.934166 6.071240 43 H 2.137743 7.857278 3.943009 6.552919 4.572525 44 H 2.796423 5.163135 2.685942 3.641470 2.566125 45 H 4.096027 4.612432 3.793754 2.552432 3.055007 46 H 4.260369 7.308496 6.156608 2.616862 3.063773 47 H 4.433686 8.528814 6.746330 3.864071 2.517577 48 H 3.080084 7.765538 5.621129 3.718301 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.727030 2.462671 0.000000 39 H 6.304080 4.963808 4.307661 0.000000 40 H 4.757210 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732896 9.992866 7.244883 5.378701 42 H 11.087040 12.184234 13.835397 11.496052 9.443870 43 H 9.714283 11.113994 13.068417 11.479255 9.188686 44 H 5.967062 7.011963 8.965530 8.253100 6.074385 45 H 4.770657 5.427655 7.243619 6.626973 4.574419 46 H 5.814305 6.861337 8.425343 6.309398 3.968398 47 H 5.432822 7.012106 8.900819 7.515807 5.117400 48 H 6.732148 8.111851 9.907826 8.018705 5.635115 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464419 5.955477 4.508713 0.000000 45 H 4.539960 7.164075 6.067123 1.773242 0.000000 46 H 3.523938 6.455644 6.093236 4.759042 4.400000 47 H 4.917059 6.926133 6.014924 4.912518 4.844431 48 H 3.562899 5.188869 4.586884 4.420662 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737623 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8968628544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8424594409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000019 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3041 798. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2199 1151. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000194 -0.000003073 -0.000001869 2 9 -0.000000365 -0.000001605 -0.000000976 3 9 0.000002289 0.000002679 0.000001205 4 8 0.000000652 0.000000794 0.000000081 5 7 -0.000002173 0.000001078 0.000000624 6 7 -0.000001902 0.000001344 0.000001387 7 7 -0.000002932 0.000002167 0.000001848 8 7 0.000000234 -0.000000877 -0.000000680 9 7 0.000000009 0.000001932 0.000001096 10 6 -0.000002665 0.000002161 0.000002201 11 6 -0.000002510 0.000001070 0.000001336 12 6 -0.000001514 -0.000000659 -0.000000082 13 6 0.000000283 0.000000040 -0.000000203 14 6 0.000000737 -0.000001387 -0.000000892 15 6 0.000002344 -0.000000917 -0.000000985 16 6 0.000000402 -0.000001708 -0.000001200 17 6 -0.000000493 -0.000002466 -0.000001700 18 6 0.000000108 -0.000001489 -0.000000797 19 6 0.000000207 0.000001259 0.000000931 20 6 0.000000036 -0.000000729 -0.000000334 21 6 -0.000000738 -0.000001059 -0.000000800 22 6 -0.000000421 -0.000000573 -0.000000234 23 6 -0.000000172 0.000000729 0.000000456 24 6 0.000000733 0.000001051 0.000000533 25 6 0.000000727 0.000000341 0.000000130 26 6 0.000000472 0.000000222 0.000000119 27 6 0.000001357 0.000001293 0.000000494 28 6 0.000001163 0.000001665 0.000001085 29 6 0.000001254 0.000000947 0.000000250 30 6 0.000000597 -0.000000192 -0.000000238 31 6 -0.000000088 -0.000000443 -0.000000174 32 1 -0.000002965 0.000003082 0.000002513 33 1 -0.000002249 0.000000738 0.000000964 34 1 0.000000608 0.000000279 0.000000418 35 1 0.000000306 -0.000001932 -0.000001353 36 1 -0.000000624 -0.000003208 -0.000001869 37 1 -0.000001323 -0.000001914 -0.000000982 38 1 -0.000001244 -0.000000752 -0.000000250 39 1 0.000001345 0.000001860 0.000000967 40 1 0.000001303 0.000000685 0.000000145 41 1 0.000001441 0.000001891 0.000000915 42 1 0.000001359 0.000001226 0.000000554 43 1 0.000000139 -0.000000748 -0.000000515 44 1 -0.000001855 -0.000000968 -0.000000425 45 1 -0.000001709 -0.000000537 0.000000014 46 1 0.000002711 -0.000000414 -0.000000804 47 1 0.000002708 -0.000001961 -0.000001779 48 1 0.000002612 -0.000000924 -0.000001124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003208 RMS 0.000001356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000072 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 17 103 DE= 1.50D-11 DEPred=-1.79D-11 R=-8.36D-01 Trust test=-8.36D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 Eigenvalues --- 0.00254 0.00295 0.00349 0.00472 0.00694 Eigenvalues --- 0.00881 0.00968 0.01499 0.01612 0.01655 Eigenvalues --- 0.01813 0.01900 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02170 0.02181 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02291 0.02302 0.02443 Eigenvalues --- 0.02493 0.02604 0.03226 0.03583 0.04698 Eigenvalues --- 0.04838 0.04894 0.05239 0.05538 0.05562 Eigenvalues --- 0.05640 0.06059 0.06480 0.06707 0.07232 Eigenvalues --- 0.07396 0.08452 0.08520 0.09377 0.12686 Eigenvalues --- 0.15126 0.15676 0.15800 0.15899 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16017 Eigenvalues --- 0.16033 0.16108 0.16149 0.17048 0.18439 Eigenvalues --- 0.19355 0.20621 0.21198 0.22014 0.22127 Eigenvalues --- 0.22668 0.22971 0.23437 0.23717 0.23969 Eigenvalues --- 0.24401 0.24750 0.24920 0.24967 0.25071 Eigenvalues --- 0.25230 0.25579 0.25796 0.25953 0.27554 Eigenvalues --- 0.28177 0.29567 0.29791 0.30255 0.30579 Eigenvalues --- 0.31853 0.33626 0.34398 0.34473 0.34576 Eigenvalues --- 0.34618 0.34775 0.34902 0.34975 0.35302 Eigenvalues --- 0.35365 0.35388 0.35409 0.35431 0.35452 Eigenvalues --- 0.35676 0.35925 0.36024 0.36635 0.37021 Eigenvalues --- 0.41170 0.41500 0.42202 0.42299 0.42495 Eigenvalues --- 0.42896 0.43796 0.45382 0.46282 0.46587 Eigenvalues --- 0.46867 0.46958 0.47167 0.47278 0.47759 Eigenvalues --- 0.48108 0.48227 0.49523 0.50451 0.52267 Eigenvalues --- 0.53017 0.54156 0.54791 0.56017 0.59448 Eigenvalues --- 0.63906 0.67601 1.25998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-7.92409238D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54074955D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 -0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86611 -0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 -0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89788 A21 1.91685 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.690718D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983395 6.705350 2 9 0 -2.015821 10.796384 2.824370 3 9 0 2.461921 9.478504 0.052749 4 8 0 1.049064 8.394232 4.505522 5 7 0 1.083580 11.158342 5.096597 6 7 0 2.107074 10.873411 5.928120 7 7 0 2.704418 12.485609 4.457004 8 7 0 -0.529293 7.361545 6.476196 9 7 0 3.815242 4.266421 11.913515 10 6 0 3.051364 11.696198 5.506321 11 6 0 1.457777 12.111898 4.225243 12 6 0 -0.144642 10.403712 5.144056 13 6 0 -0.084434 9.167516 4.203925 14 6 0 -1.387739 8.321464 4.371862 15 6 0 -1.376292 7.099202 3.446651 16 6 0 -1.519537 7.873710 5.799364 17 6 0 -2.201483 7.296357 8.061292 18 6 0 -0.888085 7.035865 7.764224 19 6 0 3.016498 4.738410 11.211701 20 6 0 0.111993 6.451374 8.664038 21 6 0 -0.089766 6.418194 10.052229 22 6 0 0.857436 5.854180 10.892030 23 6 0 2.034938 5.317649 10.349717 24 6 0 2.252402 5.352657 8.964996 25 6 0 1.295645 5.915968 8.134336 26 6 0 0.061840 9.644871 2.768034 27 6 0 1.202558 9.324517 2.032183 28 6 0 1.349019 9.801981 0.737674 29 6 0 0.392155 10.601098 0.127937 30 6 0 -0.751293 10.927087 0.851524 31 6 0 -0.895473 10.448475 2.144773 32 1 0 4.023664 11.731612 5.978910 33 1 0 0.798730 12.498505 3.461025 34 1 0 0.851651 7.943409 5.351502 35 1 0 -2.242822 8.955941 4.124736 36 1 0 -2.739594 7.103872 8.978926 37 1 0 -0.985763 6.852635 10.484251 38 1 0 0.697634 5.833829 11.965116 39 1 0 3.164651 4.936617 8.549743 40 1 0 1.455228 5.938302 7.061677 41 1 0 1.971928 8.707473 2.479590 42 1 0 0.541103 10.957482 -0.885612 43 1 0 -1.532116 11.548534 0.425907 44 1 0 -0.974365 11.057405 4.872952 45 1 0 -0.277742 10.078345 6.177002 46 1 0 -0.497666 6.482880 3.650290 47 1 0 -2.273073 6.493704 3.600653 48 1 0 -1.346252 7.412242 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892332 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622497 4.241476 4.795727 0.000000 5 N 5.413707 3.860093 5.492002 2.826812 0.000000 6 N 5.915551 5.161149 6.049105 3.047868 1.349132 7 N 7.603644 5.272535 5.338440 4.413833 2.190396 8 N 2.553814 5.229122 7.395238 2.727858 4.349749 9 N 9.344982 12.619598 13.025938 8.920142 10.071292 10 C 7.196427 5.803351 5.916676 3.989209 2.080706 11 C 6.559588 3.969748 5.035154 3.750552 1.344824 12 C 4.052608 3.006068 5.794100 2.422947 1.442306 13 C 4.016747 2.878652 4.879846 1.404900 2.474774 14 C 2.853897 2.985707 5.900285 2.441551 3.831519 15 C 3.744747 3.803338 5.649029 2.946296 5.024929 16 C 1.735412 4.199870 7.172932 2.922786 4.249577 17 C 1.715008 6.301588 9.520812 4.941142 5.873328 18 C 2.541795 6.309948 8.755334 4.027014 5.291362 19 C 8.184293 11.505242 12.136649 7.887247 9.074480 20 C 3.980050 7.583431 9.425496 4.684662 5.985496 21 C 4.700578 8.667190 10.764117 5.997301 6.957300 22 C 6.075184 9.887776 11.541235 6.875759 7.859536 23 C 6.759742 10.151652 11.114072 6.677719 7.912904 24 C 6.290349 9.249820 9.823169 5.530471 7.073657 25 C 4.973046 7.935994 8.908642 4.401237 6.062616 26 C 5.254618 2.376096 3.627787 2.357450 2.959181 27 C 6.423533 3.626557 2.351142 2.646959 3.573192 28 C 7.602386 4.082313 1.346221 4.033411 4.572787 29 C 7.848040 3.620392 2.355802 4.946215 5.047393 30 C 6.926008 2.346963 3.614024 4.796700 4.630430 31 C 5.593397 1.355755 4.073021 3.684327 3.624062 32 H 7.990442 6.877583 6.529542 4.707146 3.122693 33 H 6.731191 3.350259 4.847984 4.242487 2.133606 34 H 4.078723 4.769513 5.746848 0.978721 3.233351 35 H 2.858691 2.264887 6.244098 3.361105 4.106097 36 H 2.451175 7.213672 10.600532 6.002525 6.791750 37 H 4.426989 8.676863 11.295927 6.500942 7.200563 38 H 6.776864 10.749095 12.581767 7.894601 8.699192 39 H 7.115726 9.692990 9.660304 5.725953 7.413834 40 H 4.911151 7.321469 7.916535 3.567981 5.590034 41 H 6.561847 4.514926 2.593094 2.248154 3.693866 42 H 8.886861 4.508634 2.599507 5.991043 6.010113 43 H 7.367731 2.559751 4.514045 5.766746 5.367444 44 H 4.110071 2.312888 6.126610 3.364782 2.072521 45 H 3.472004 3.844039 6.735877 2.718547 2.046183 46 H 4.221931 4.646854 5.538521 2.603279 5.143159 47 H 3.518578 4.379708 6.626976 3.932860 5.938334 48 H 4.645939 3.475779 4.927481 3.337077 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425384 6.386710 0.000000 9 N 9.077175 11.152961 7.617034 0.000000 10 C 1.321581 1.358163 5.705347 9.840591 0.000000 11 C 2.203459 1.321926 5.619706 11.234709 2.086501 12 C 2.430144 3.594924 3.343252 9.958544 3.466441 13 C 3.268889 4.341830 2.936434 9.933075 4.233639 14 C 4.598706 5.838930 2.467103 10.019527 5.690471 15 C 5.704050 6.832744 3.156640 10.327849 6.706620 16 C 4.708195 6.396354 1.304223 8.880047 5.965771 17 C 5.992445 7.999193 2.304994 7.760226 7.312925 18 C 5.202789 7.317342 1.376159 6.856217 6.506619 19 C 8.147485 10.283114 6.471358 1.163318 8.997966 20 C 5.569561 7.799475 2.454855 5.389542 6.791116 21 C 6.456264 8.713641 3.724394 4.831521 7.641289 22 C 7.169008 9.423203 4.867726 3.508992 8.243079 23 C 7.100861 9.303329 5.075132 2.592301 8.073259 24 C 6.302576 8.450167 4.238819 3.509436 7.269202 25 C 5.486533 7.659477 2.858237 4.832346 6.587873 26 C 3.959600 4.231504 4.394711 11.254136 4.543501 27 C 4.289003 4.257680 5.157695 11.403998 4.594843 28 C 5.353815 4.782508 6.512635 12.713146 5.406110 29 C 6.054522 5.257258 7.186388 13.811065 6.098988 30 C 5.826232 5.231674 6.663280 13.696180 6.059609 31 C 4.848667 4.738727 5.331458 12.483466 5.332385 32 H 2.100572 2.150610 6.330418 9.538975 1.081648 33 H 3.230983 2.150299 6.102725 12.178306 3.146632 34 H 3.239366 4.986427 1.873635 8.084747 4.352716 35 H 5.084337 6.086390 3.317777 10.925054 6.119329 36 H 6.856168 8.890903 3.348953 7.721969 8.166006 37 H 6.818403 9.037453 4.065939 5.637459 8.033573 38 H 7.989320 10.229620 5.828166 3.489829 9.034570 39 H 6.575477 8.599396 4.881096 3.491045 7.413986 40 H 5.105405 7.156258 2.511321 5.648468 6.174152 41 H 4.074545 4.326779 4.903110 10.588659 4.388481 42 H 6.991873 5.963107 8.262731 14.809049 6.906802 43 H 6.631278 5.922505 7.425801 14.614668 6.844026 44 H 3.262285 3.968151 4.053130 10.891617 4.125010 45 H 2.526148 4.200785 2.744776 9.134471 3.761677 46 H 5.590165 6.851050 2.959527 9.580958 6.574127 47 H 6.616995 7.836560 3.473135 10.541918 7.684214 48 H 6.029469 6.810231 4.157805 11.271592 6.880555 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810789 3.913813 2.553485 1.532994 0.000000 16 C 5.413363 2.953079 2.505769 1.501871 2.481056 17 C 7.162045 4.732495 4.781465 3.914705 4.691985 18 C 6.617671 4.331325 4.226762 3.662040 4.345549 19 C 10.276601 8.882835 8.851084 8.889262 9.228540 20 C 7.318167 5.298784 5.225765 4.916219 5.464047 21 C 8.292582 6.322778 6.462311 6.129742 6.764066 22 C 9.163269 7.398757 7.523035 7.323994 7.872311 23 C 9.165377 7.597205 7.555394 7.514811 7.903338 24 C 8.293614 6.771895 6.533127 6.569728 6.831543 25 C 7.327813 5.581760 5.284440 5.209911 5.523919 26 C 3.187211 2.502790 1.520213 2.534749 3.001529 27 C 3.555860 3.558562 2.529320 3.631784 3.688254 28 C 4.184576 4.691408 3.804238 4.784255 4.697966 29 C 4.495107 5.048621 4.346950 5.135724 5.138535 30 C 4.203063 4.366667 3.844396 4.425733 4.666691 31 C 3.554309 3.092159 2.557097 3.118722 3.625424 32 H 3.131093 4.453659 5.157677 6.595074 7.551893 33 H 1.080665 2.847929 3.525247 4.801868 5.820944 34 H 4.360292 2.662466 1.921360 2.473356 3.050389 35 H 4.864627 2.745435 2.170178 1.093068 2.158276 36 H 8.080579 5.685855 5.840303 4.953290 5.697779 37 H 8.532639 6.468023 6.753782 6.299234 7.052739 38 H 9.994879 8.253491 8.482994 8.258003 8.858137 39 H 8.549818 7.241495 6.880639 7.045292 7.165089 40 H 6.794016 5.116321 4.578769 4.582251 4.736413 41 H 3.860280 3.802167 2.722792 3.875185 3.838270 42 H 5.319192 6.093752 5.431267 6.189512 6.109929 43 H 4.867421 5.049419 4.694513 5.099548 5.380124 44 H 2.728882 1.090528 2.193458 2.812000 4.226494 45 H 3.310095 1.091126 2.181745 2.752681 4.187711 46 H 5.986666 4.210569 2.772101 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233667 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032218 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451261 2.424102 23 C 6.314543 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217454 5.715871 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420475 7.309294 28 C 6.129237 8.515843 7.875813 11.752679 8.693908 29 C 6.577104 8.976993 8.524247 12.810469 9.495459 30 C 5.864676 8.201586 7.933835 12.642359 9.045034 31 C 4.513857 6.829839 6.574510 11.406907 7.713146 32 H 6.755940 7.922137 7.025857 8.792119 7.098732 33 H 5.677228 7.564792 7.155648 11.189752 8.006919 34 H 2.414119 4.133191 3.109911 7.021433 3.707581 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611602 2.942186 37 H 4.824488 2.746924 2.727942 4.584455 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409025 39 H 6.175170 5.882376 4.631258 2.673435 3.409732 40 H 3.766758 4.026795 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648542 6.840814 42 H 7.644919 10.048518 9.604234 13.825680 10.568111 43 H 6.509879 8.765168 8.638857 13.542563 9.826034 44 H 3.360263 5.081025 4.953754 9.799817 6.063665 45 H 2.558336 3.871793 3.485466 8.044571 4.414993 46 H 2.756293 4.798091 4.169253 8.518654 5.050777 47 H 2.703065 4.532845 4.421250 9.433381 5.597160 48 H 3.435157 5.726939 5.397136 10.189863 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968308 9.000090 8.949854 7.850096 6.650127 27 C 8.627743 9.521514 9.269802 8.058644 6.990217 28 C 10.014042 10.905857 10.628786 9.396882 8.355509 29 C 10.780562 11.773505 11.623183 10.445108 9.320363 30 C 10.267459 11.363720 11.377370 10.291981 9.074173 31 C 8.911800 10.034676 10.111073 9.076999 7.824287 32 H 7.857776 8.289025 8.012360 7.262585 6.775667 33 H 9.011303 9.968467 10.027312 9.136192 8.088049 34 H 5.030843 5.921348 5.768617 4.661699 3.471572 35 H 6.797866 8.064042 8.383722 7.524547 6.151347 36 H 2.940021 4.261493 5.278809 5.290271 4.290409 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150553 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175344 8.952794 8.569352 7.307116 6.342398 42 H 11.859153 12.839649 12.659853 11.461984 10.360775 43 H 11.003038 12.152174 12.248666 11.208368 9.957003 44 H 7.009258 8.164456 8.485026 7.726642 6.497995 45 H 5.333800 6.431460 6.739753 6.042075 4.861284 46 H 6.415248 7.394211 7.256320 6.089859 4.862512 47 H 6.811415 7.960732 8.092709 7.110421 5.798604 48 H 7.818389 8.910807 8.889411 7.764957 6.488747 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510014 5.415662 6.192556 6.978525 7.052486 33 H 3.027617 3.504121 3.871782 3.856803 3.417809 34 H 3.192660 3.612267 4.998906 5.878782 5.632190 35 H 2.761654 4.047872 5.008921 5.062021 4.101706 36 H 7.271857 8.290300 9.587220 10.018905 9.199184 37 H 8.272489 9.073941 10.447278 11.099680 10.461624 38 H 9.975700 10.540541 11.925853 12.764756 12.310670 39 H 8.076091 8.098275 9.380655 10.521402 10.511085 40 H 5.840852 6.068451 7.411632 8.423096 8.265755 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976413 4.906600 4.958908 4.029718 45 H 3.453155 4.465318 5.684102 6.108455 5.413440 46 H 3.330107 3.685638 4.786439 5.491673 5.258173 47 H 4.009355 4.749064 5.679867 6.002822 5.434004 48 H 2.665143 3.207544 3.967097 4.283927 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367492 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428420 4.980541 4.932099 0.000000 35 H 2.821925 7.100081 4.716069 3.479359 0.000000 36 H 7.828972 8.726840 8.489349 5.173014 5.219205 37 H 9.082131 8.318466 9.186184 5.559766 6.815242 38 H 10.966863 9.037753 10.804985 6.943626 8.936746 39 H 9.374903 7.315671 9.416729 4.961806 8.060795 40 H 7.074135 6.428972 7.512120 2.703601 5.604225 41 H 3.371227 5.059672 4.087973 3.175955 4.531264 42 H 3.392061 7.736225 4.618915 6.934166 6.071244 43 H 2.137743 7.857229 3.942996 6.552919 4.572525 44 H 2.796423 5.163138 2.685921 3.641472 2.566118 45 H 4.096029 4.612443 3.793744 2.552437 3.055016 46 H 4.260372 7.308494 6.156639 2.616854 3.063772 47 H 4.433687 8.528814 6.746339 3.864067 2.517576 48 H 3.080086 7.765519 5.621148 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324875 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304071 4.963808 4.307660 0.000000 40 H 4.757198 4.302146 4.962720 2.477870 0.000000 41 H 8.186046 8.732867 9.992841 7.244909 5.378736 42 H 11.087038 12.184206 13.835373 11.496075 9.443897 43 H 9.714276 11.113967 13.068397 11.479276 9.188709 44 H 5.967033 7.011911 8.965496 8.253138 6.074426 45 H 4.770638 5.427605 7.243586 6.627016 4.574472 46 H 5.814314 6.861341 8.425340 6.309369 3.968365 47 H 5.432842 7.012127 8.900831 7.515774 5.117361 48 H 6.732159 8.111853 9.907823 8.018683 5.635093 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464415 5.955476 4.508714 0.000000 45 H 4.539952 7.164071 6.067125 1.773242 0.000000 46 H 3.523953 6.455657 6.093241 4.759036 4.400001 47 H 4.917070 6.926144 6.014926 4.912510 4.844437 48 H 3.562908 5.188881 4.586889 4.420657 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970904285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426869733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000021 0.000010 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=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 1871. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2400 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2392 71. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000248 -0.000003016 -0.000001854 2 9 -0.000000504 -0.000001548 -0.000000897 3 9 0.000002161 0.000002677 0.000001306 4 8 0.000000726 0.000000737 0.000000431 5 7 -0.000002112 0.000000579 0.000001018 6 7 -0.000002319 0.000001467 0.000001372 7 7 -0.000002604 0.000002151 0.000002088 8 7 0.000000449 -0.000000855 -0.000000743 9 7 0.000000098 0.000001873 0.000001198 10 6 -0.000002750 0.000002422 0.000001802 11 6 -0.000002342 0.000001087 0.000001145 12 6 -0.000001372 -0.000000266 0.000000050 13 6 -0.000000044 -0.000000187 -0.000000104 14 6 0.000000834 -0.000001174 -0.000001012 15 6 0.000002233 -0.000001171 -0.000001212 16 6 0.000000401 -0.000001684 -0.000001077 17 6 -0.000000360 -0.000002603 -0.000001592 18 6 -0.000000025 -0.000001425 -0.000000844 19 6 0.000000117 0.000001318 0.000000858 20 6 0.000000007 -0.000000701 -0.000000539 21 6 -0.000000734 -0.000001147 -0.000000521 22 6 -0.000000834 -0.000000400 -0.000000119 23 6 0.000000144 0.000000583 0.000000367 24 6 0.000000811 0.000001048 0.000000483 25 6 0.000000756 0.000000418 0.000000065 26 6 0.000000536 0.000000181 0.000000001 27 6 0.000001156 0.000001277 0.000000652 28 6 0.000001457 0.000001685 0.000000715 29 6 0.000001144 0.000000916 0.000000385 30 6 0.000000434 -0.000000163 -0.000000130 31 6 0.000000200 -0.000000471 -0.000000438 32 1 -0.000003041 0.000003021 0.000002538 33 1 -0.000002318 0.000000768 0.000000854 34 1 0.000000544 0.000000486 0.000000139 35 1 0.000000378 -0.000001958 -0.000001319 36 1 -0.000000743 -0.000003167 -0.000001931 37 1 -0.000001298 -0.000001983 -0.000000987 38 1 -0.000001263 -0.000000781 -0.000000232 39 1 0.000001373 0.000001896 0.000000937 40 1 0.000001341 0.000000676 0.000000202 41 1 0.000001474 0.000001874 0.000000926 42 1 0.000001390 0.000001225 0.000000508 43 1 0.000000182 -0.000000750 -0.000000510 44 1 -0.000001829 -0.000001019 -0.000000237 45 1 -0.000001696 -0.000000676 -0.000000118 46 1 0.000002735 -0.000000409 -0.000000780 47 1 0.000002750 -0.000001885 -0.000001749 48 1 0.000002605 -0.000000924 -0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003167 RMS 0.000001353 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 0.000000037 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 104 DE= 3.37D-11 DEPred=-2.69D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 Eigenvalues --- 0.00234 0.00288 0.00344 0.00456 0.00752 Eigenvalues --- 0.00882 0.00966 0.01499 0.01614 0.01656 Eigenvalues --- 0.01813 0.01900 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02158 0.02170 0.02181 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02237 0.02242 0.02291 0.02301 0.02445 Eigenvalues --- 0.02492 0.02587 0.03229 0.03587 0.04699 Eigenvalues --- 0.04829 0.04889 0.05239 0.05539 0.05572 Eigenvalues --- 0.05641 0.06061 0.06475 0.06737 0.07305 Eigenvalues --- 0.07406 0.08467 0.08508 0.09379 0.12726 Eigenvalues --- 0.15302 0.15660 0.15818 0.15899 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16017 Eigenvalues --- 0.16037 0.16100 0.16164 0.17169 0.18459 Eigenvalues --- 0.19392 0.20603 0.21248 0.22015 0.22089 Eigenvalues --- 0.22634 0.22970 0.23463 0.23714 0.23973 Eigenvalues --- 0.24397 0.24746 0.24918 0.24966 0.25072 Eigenvalues --- 0.25239 0.25575 0.25790 0.25961 0.27579 Eigenvalues --- 0.28194 0.29580 0.29799 0.30248 0.30588 Eigenvalues --- 0.31840 0.33615 0.34394 0.34471 0.34571 Eigenvalues --- 0.34619 0.34773 0.34914 0.34981 0.35302 Eigenvalues --- 0.35365 0.35387 0.35408 0.35430 0.35453 Eigenvalues --- 0.35676 0.35926 0.36037 0.36631 0.37004 Eigenvalues --- 0.41208 0.41459 0.42285 0.42330 0.42452 Eigenvalues --- 0.42884 0.43908 0.45382 0.46205 0.46614 Eigenvalues --- 0.46862 0.46922 0.47175 0.47337 0.47783 Eigenvalues --- 0.48106 0.48369 0.49496 0.50456 0.52312 Eigenvalues --- 0.53043 0.54182 0.54705 0.56020 0.59395 Eigenvalues --- 0.64037 0.67623 1.25959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.71033403D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33625400D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 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2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10193 0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 -0.00000 0.00000 -0.00000 -0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.13811 D30 0.94240 -0.00000 0.00000 -0.00001 -0.00001 0.94239 D31 3.06482 -0.00000 0.00000 -0.00001 -0.00001 3.06481 D32 -1.10527 -0.00000 0.00000 -0.00001 -0.00001 -1.10528 D33 3.06357 -0.00000 0.00000 -0.00001 -0.00001 3.06356 D34 -1.09720 0.00000 0.00000 -0.00001 -0.00001 -1.09721 D35 1.01589 -0.00000 0.00000 -0.00001 -0.00001 1.01588 D36 -1.12136 -0.00000 0.00000 -0.00001 -0.00001 -1.12137 D37 1.00106 0.00000 0.00000 -0.00001 -0.00001 1.00105 D38 3.11415 -0.00000 0.00000 -0.00001 -0.00001 3.11414 D39 -1.03981 0.00000 0.00000 -0.00000 -0.00000 -1.03981 D40 1.07956 -0.00000 0.00000 -0.00000 -0.00000 1.07955 D41 -3.13750 0.00000 0.00000 -0.00000 -0.00000 -3.13750 D42 3.12906 0.00000 0.00000 -0.00000 -0.00000 3.12906 D43 -1.03476 -0.00000 0.00000 -0.00000 -0.00000 -1.03476 D44 1.03137 0.00000 0.00000 -0.00000 -0.00000 1.03137 D45 1.03306 -0.00000 0.00000 -0.00000 -0.00000 1.03306 D46 -3.13076 -0.00000 0.00000 -0.00000 -0.00000 -3.13077 D47 -1.06463 -0.00000 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-0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000025 0.000004 NO Predicted change in Energy=-1.180595D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995623 7.983382 6.705345 2 9 0 -2.015820 10.796397 2.824374 3 9 0 2.461901 9.478486 0.052734 4 8 0 1.049060 8.394235 4.505518 5 7 0 1.083590 11.158334 5.096603 6 7 0 2.107068 10.873405 5.928146 7 7 0 2.704453 12.485575 4.457015 8 7 0 -0.529293 7.361554 6.476196 9 7 0 3.815251 4.266446 11.913520 10 6 0 3.051373 11.696176 5.506349 11 6 0 1.457811 12.111873 4.225239 12 6 0 -0.144640 10.403717 5.144055 13 6 0 -0.084437 9.167520 4.203923 14 6 0 -1.387743 8.321471 4.371863 15 6 0 -1.376303 7.099210 3.446649 16 6 0 -1.519539 7.873714 5.799364 17 6 0 -2.201487 7.296343 8.061286 18 6 0 -0.888086 7.035864 7.764221 19 6 0 3.016506 4.738431 11.211704 20 6 0 0.111994 6.451377 8.664037 21 6 0 -0.089781 6.418166 10.052225 22 6 0 0.857423 5.854158 10.892026 23 6 0 2.034944 5.317663 10.349719 24 6 0 2.252424 5.352703 8.965001 25 6 0 1.295665 5.916008 8.134339 26 6 0 0.061835 9.644874 2.768031 27 6 0 1.202547 9.324511 2.032175 28 6 0 1.349004 9.801971 0.737664 29 6 0 0.392141 10.601093 0.127929 30 6 0 -0.751300 10.927089 0.851521 31 6 0 -0.895477 10.448481 2.144772 32 1 0 4.023666 11.731586 5.978954 33 1 0 0.798781 12.498475 3.461005 34 1 0 0.851648 7.943415 5.351499 35 1 0 -2.242825 8.955951 4.124741 36 1 0 -2.739602 7.103850 8.978917 37 1 0 -0.985794 6.852577 10.484245 38 1 0 0.697608 5.833782 11.965111 39 1 0 3.164688 4.936692 8.549751 40 1 0 1.455261 5.938365 7.061683 41 1 0 1.971915 8.707464 2.479579 42 1 0 0.541087 10.957473 -0.885621 43 1 0 -1.532122 11.548541 0.425907 44 1 0 -0.974356 11.057417 4.872950 45 1 0 -0.277745 10.078348 6.176999 46 1 0 -0.497676 6.482886 3.650283 47 1 0 -2.273083 6.493714 3.600655 48 1 0 -1.346267 7.412251 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892342 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622500 4.241476 4.795727 0.000000 5 N 5.413719 3.860100 5.492016 2.826803 0.000000 6 N 5.915550 5.161158 6.049147 3.047874 1.349132 7 N 7.603657 5.272553 5.338455 4.413811 2.190396 8 N 2.553814 5.229122 7.395236 2.727857 4.349737 9 N 9.344983 12.619597 13.025942 8.920143 10.071268 10 C 7.196429 5.803365 5.916718 3.989202 2.080706 11 C 6.559607 3.969763 5.035148 3.750528 1.344824 12 C 4.052623 3.006067 5.794105 2.422945 1.442306 13 C 4.016753 2.878652 4.879846 1.404901 2.474774 14 C 2.853896 2.985709 5.900281 2.441551 3.831517 15 C 3.744737 3.803340 5.649019 2.946299 5.024929 16 C 1.735412 4.199873 7.172929 2.922787 4.249574 17 C 1.715008 6.301595 9.520811 4.941145 5.873334 18 C 2.541795 6.309952 8.755333 4.027016 5.291357 19 C 8.184294 11.505241 12.136652 7.887248 9.074458 20 C 3.980050 7.583433 9.425497 4.684663 5.985485 21 C 4.700577 8.667201 10.764129 5.997314 6.957312 22 C 6.075184 9.887784 11.541246 6.875770 7.859540 23 C 6.759743 10.151652 11.114074 6.677720 7.912884 24 C 6.290351 9.249812 9.823160 5.530460 7.073615 25 C 4.973048 7.935985 8.908631 4.401224 6.062574 26 C 5.254622 2.376096 3.627787 2.357450 2.959188 27 C 6.423533 3.626557 2.351141 2.646960 3.573203 28 C 7.602386 4.082314 1.346221 4.033411 4.572802 29 C 7.848041 3.620392 2.355802 4.946215 5.047409 30 C 6.926013 2.346963 3.614025 4.796701 4.630444 31 C 5.593402 1.355755 4.073021 3.684327 3.624072 32 H 7.990438 6.877598 6.529598 4.707144 3.122692 33 H 6.731219 3.350276 4.847949 4.242455 2.133606 34 H 4.078725 4.769512 5.746848 0.978721 3.233338 35 H 2.858691 2.264890 6.244095 3.361105 4.106098 36 H 2.451174 7.213679 10.600532 6.002529 6.791760 37 H 4.426987 8.676883 11.295947 6.500963 7.200596 38 H 6.776863 10.749108 12.581785 7.894617 8.699209 39 H 7.115728 9.692974 9.660285 5.725933 7.413773 40 H 4.911155 7.321453 7.916511 3.567952 5.589969 41 H 6.561846 4.514926 2.593094 2.248155 3.693873 42 H 8.886861 4.508634 2.599507 5.991043 6.010129 43 H 7.367736 2.559751 4.514045 5.766747 5.367458 44 H 4.110095 2.312887 6.126612 3.364782 2.072522 45 H 3.472016 3.844034 6.735883 2.718547 2.046182 46 H 4.221922 4.646855 5.538508 2.603282 5.143156 47 H 3.518562 4.379712 6.626966 3.932861 5.938333 48 H 4.645930 3.475780 4.927472 3.337082 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425365 6.386689 0.000000 9 N 9.077141 11.152910 7.617036 0.000000 10 C 1.321581 1.358163 5.705324 9.840540 0.000000 11 C 2.203458 1.321926 5.619690 11.234674 2.086501 12 C 2.430143 3.594925 3.343249 9.958538 3.466440 13 C 3.268897 4.341825 2.936433 9.933075 4.233642 14 C 4.598706 5.838927 2.467104 10.019529 5.690470 15 C 5.704056 6.832739 3.156645 10.327860 6.706622 16 C 4.708186 6.396348 1.304223 8.880049 5.965762 17 C 5.992438 7.999196 2.304994 7.760226 7.312918 18 C 5.202773 7.317329 1.376160 6.856218 6.506600 19 C 8.147452 10.283066 6.471360 1.163318 8.997917 20 C 5.569538 7.799450 2.454856 5.389543 6.791086 21 C 6.456263 8.713643 3.724397 4.831521 7.641284 22 C 7.169000 9.423194 4.867728 3.508992 8.243065 23 C 7.100829 9.303287 5.075133 2.592301 8.073214 24 C 6.302521 8.450096 4.238818 3.509437 7.269129 25 C 5.486479 7.659413 2.858235 4.832347 6.587806 26 C 3.959621 4.231510 4.394710 11.254137 4.543520 27 C 4.289036 4.257686 5.157693 11.404000 4.594871 28 C 5.353853 4.782524 6.512633 12.713149 5.406148 29 C 6.054556 5.257284 7.186386 13.811067 6.099026 30 C 5.826257 5.231700 6.663280 13.696181 6.059641 31 C 4.848686 4.738745 5.331458 12.483466 5.332407 32 H 2.100572 2.150610 6.330392 9.538911 1.081648 33 H 3.230983 2.150300 6.102714 12.178275 3.146632 34 H 3.239358 4.986401 1.873634 8.084748 4.352698 35 H 5.084336 6.086395 3.317776 10.925055 6.119331 36 H 6.856162 8.890910 3.348953 7.721972 8.166001 37 H 6.818423 9.037482 4.065945 5.637458 8.033593 38 H 7.989326 10.229627 5.828169 3.489828 9.034571 39 H 6.575404 8.599298 4.881094 3.491046 7.413889 40 H 5.105329 7.156167 2.511317 5.648468 6.174061 41 H 4.074578 4.326775 4.903108 10.588662 4.388504 42 H 6.991909 5.963137 8.262730 14.809051 6.906844 43 H 6.631301 5.922535 7.425801 14.614669 6.844057 44 H 3.262281 3.968158 4.053132 10.891613 4.125010 45 H 2.526139 4.200785 2.744770 9.134467 3.761671 46 H 5.590171 6.851037 2.959534 9.580972 6.574125 47 H 6.616996 7.836556 3.473139 10.541929 7.684212 48 H 6.029482 6.810231 4.157810 11.271604 6.880565 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323883 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810782 3.913814 2.553485 1.532995 0.000000 16 C 5.413361 2.953082 2.505770 1.501871 2.481056 17 C 7.162056 4.732508 4.781471 3.914705 4.691979 18 C 6.617666 4.331330 4.226765 3.662041 4.345549 19 C 10.276569 8.882830 8.851084 8.889264 9.228550 20 C 7.318153 5.298785 5.225767 4.916221 5.464051 21 C 8.292593 6.322797 6.462323 6.129747 6.764067 22 C 9.163270 7.398770 7.523045 7.323998 7.872314 23 C 9.165349 7.597201 7.555395 7.514813 7.903347 24 C 8.293559 6.771874 6.533117 6.569728 6.831556 25 C 7.327762 5.581739 5.284429 5.209910 5.523931 26 C 3.187207 2.502792 1.520213 2.534748 3.001527 27 C 3.555851 3.558566 2.529320 3.631780 3.688247 28 C 4.184575 4.691412 3.804238 4.784252 4.697958 29 C 4.495115 5.048624 4.346950 5.135721 5.138529 30 C 4.203077 4.366669 3.844396 4.425732 4.666688 31 C 3.554318 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157682 6.595072 7.551896 33 H 1.080665 2.847931 3.525232 4.801865 5.820932 34 H 4.360268 2.662462 1.921359 2.473356 3.050394 35 H 4.864632 2.745434 2.170177 1.093068 2.158276 36 H 8.080595 5.685870 5.840309 4.953290 5.697771 37 H 8.532676 6.468057 6.753803 6.299241 7.052736 38 H 9.994896 8.253514 8.483009 8.258009 8.858138 39 H 8.549740 7.241462 6.880621 7.045290 7.165105 40 H 6.793940 5.116283 4.578745 4.582249 4.736432 41 H 3.860263 3.802172 2.722792 3.875181 3.838263 42 H 5.319202 6.093756 5.431267 6.189509 6.109922 43 H 4.867439 5.049420 4.694513 5.099548 5.380121 44 H 2.728891 1.090528 2.193459 2.812005 4.226499 45 H 3.310098 1.091126 2.181744 2.752677 4.187708 46 H 5.986651 4.210570 2.772101 2.166400 1.092386 47 H 6.772989 4.711738 3.507612 2.172392 1.092959 48 H 5.769028 4.233669 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692906 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716843 1.403169 22 C 5.971915 4.410206 3.771789 2.451261 2.424102 23 C 6.314545 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942850 3.760014 2.451291 2.424686 25 C 4.148505 3.760417 2.481901 3.717278 1.402952 26 C 3.850549 6.217458 5.715873 10.202886 6.705507 27 C 4.868909 7.214645 6.516518 10.420477 7.309295 28 C 6.129235 8.515844 7.875813 11.752681 8.693909 29 C 6.577103 8.976995 8.524248 12.810471 9.495459 30 C 5.864677 8.201590 7.933837 12.642359 9.045036 31 C 4.513858 6.829844 6.574513 11.406907 7.713147 32 H 6.755927 7.922122 7.025831 8.792057 7.098694 33 H 5.677230 7.564811 7.155649 11.189724 8.006910 34 H 2.414119 4.133193 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611605 2.942188 37 H 4.824492 2.746919 2.727942 4.584454 2.163160 38 H 6.862470 5.077763 4.648322 2.672958 3.409026 39 H 6.175169 5.882380 4.631259 2.673436 3.409732 40 H 3.766757 4.026800 2.681295 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648544 6.840815 42 H 7.644918 10.048519 9.604235 13.825681 10.568112 43 H 6.509881 8.765173 8.638859 13.542564 9.826036 44 H 3.360272 5.081044 4.953764 9.799815 6.063670 45 H 2.558334 3.871805 3.485470 8.044567 4.414994 46 H 2.756293 4.798086 4.169255 8.518667 5.050784 47 H 2.703063 4.532833 4.421248 9.433390 5.597162 48 H 3.435157 5.726933 5.397137 10.189874 6.503154 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968320 9.000100 8.949855 7.850086 6.650116 27 C 8.627755 9.521525 9.269803 8.058634 6.990206 28 C 10.014055 10.905868 10.628788 9.396873 8.355499 29 C 10.780574 11.773515 11.623184 10.445098 9.320352 30 C 10.267470 11.363730 11.377371 10.291972 9.074163 31 C 8.911812 10.034686 10.111073 9.076990 7.824278 32 H 7.857761 8.289001 8.012303 7.262501 6.775590 33 H 9.011320 9.968474 10.027289 9.136143 8.088004 34 H 5.030855 5.921357 5.768619 4.661690 3.471560 35 H 6.797869 8.064045 8.383722 7.524545 6.151345 36 H 2.940017 4.261491 5.278811 5.290277 4.290415 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175356 8.952805 8.569354 7.307106 6.342385 42 H 11.859164 12.839660 12.659855 11.461975 10.360764 43 H 11.003049 12.152184 12.248667 11.208359 9.956994 44 H 7.009280 8.164472 8.485025 7.726626 6.497979 45 H 5.333820 6.431475 6.739751 6.042055 4.861262 46 H 6.415250 7.394216 7.256331 6.089876 4.862528 47 H 6.811408 7.960729 8.092717 7.110438 5.798621 48 H 7.818391 8.910811 8.889420 7.764969 6.488759 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510037 5.415698 6.192604 6.978573 7.052523 33 H 3.027596 3.504087 3.871752 3.856787 3.417807 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761654 4.047870 5.008919 5.062019 4.101706 36 H 7.271861 8.290302 9.587221 10.018908 9.199188 37 H 8.272510 9.073962 10.447299 11.099701 10.461644 38 H 9.975716 10.540558 11.925871 12.764773 12.310686 39 H 8.076074 8.098256 9.380637 10.521384 10.511069 40 H 5.840830 6.068427 7.411610 8.423075 8.265736 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976415 4.906602 4.958908 4.029718 45 H 3.453155 4.465322 5.684106 6.108458 5.413440 46 H 3.330103 3.685629 4.786429 5.491664 5.258168 47 H 4.009353 4.749057 5.679859 6.002816 5.434002 48 H 2.665142 3.207539 3.967089 4.283920 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367517 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428419 4.980525 4.932072 0.000000 35 H 2.821926 7.100082 4.716077 3.479358 0.000000 36 H 7.828977 8.726827 8.489375 5.173018 5.219205 37 H 9.082152 8.318477 9.186227 5.559785 6.815248 38 H 10.966878 9.037745 10.805007 6.943640 8.936749 39 H 9.374887 7.315560 9.416656 4.961789 8.060791 40 H 7.074117 6.428874 7.512050 2.703573 5.604221 41 H 3.371227 5.059706 4.087934 3.175955 4.531262 42 H 3.392060 7.736278 4.618901 6.934166 6.071242 43 H 2.137743 7.857265 3.943006 6.552919 4.572525 44 H 2.796423 5.163136 2.685936 3.641471 2.566123 45 H 4.096028 4.612435 3.793751 2.552434 3.055009 46 H 4.260370 7.308494 6.156617 2.616860 3.063773 47 H 4.433686 8.528814 6.746332 3.864070 2.517577 48 H 3.080085 7.765532 5.621134 3.718300 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324864 0.000000 38 H 4.727032 2.462671 0.000000 39 H 6.304078 4.963808 4.307661 0.000000 40 H 4.757207 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732888 9.992858 7.244889 5.378709 42 H 11.087040 12.184227 13.835390 11.496057 9.443876 43 H 9.714281 11.113987 13.068412 11.479260 9.188692 44 H 5.967055 7.011949 8.965521 8.253110 6.074396 45 H 4.770652 5.427642 7.243610 6.626984 4.574433 46 H 5.814307 6.861338 8.425343 6.309391 3.968389 47 H 5.432828 7.012112 8.900823 7.515799 5.117390 48 H 6.732151 8.111852 9.907825 8.018699 5.635109 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955477 4.508713 0.000000 45 H 4.539957 7.164074 6.067123 1.773242 0.000000 46 H 3.523943 6.455647 6.093237 4.759040 4.400001 47 H 4.917063 6.926137 6.014925 4.912516 4.844432 48 H 3.562903 5.188873 4.586885 4.420661 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737623 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969665786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425631514 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000015 -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 3.33D-15 for 2238. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1103 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2238. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2255 855. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000234 -0.000003039 -0.000001902 2 9 -0.000000395 -0.000001593 -0.000000950 3 9 0.000002240 0.000002683 0.000001240 4 8 0.000000636 0.000000793 0.000000196 5 7 -0.000001968 0.000001053 0.000000667 6 7 -0.000002059 0.000001329 0.000001383 7 7 -0.000003002 0.000002233 0.000001755 8 7 0.000000270 -0.000000898 -0.000000631 9 7 0.000000058 0.000001899 0.000001145 10 6 -0.000002713 0.000002107 0.000002241 11 6 -0.000002539 0.000001076 0.000001265 12 6 -0.000001472 -0.000000522 -0.000000033 13 6 0.000000225 -0.000000040 -0.000000184 14 6 0.000000753 -0.000001334 -0.000000929 15 6 0.000002325 -0.000001000 -0.000001062 16 6 0.000000403 -0.000001692 -0.000001136 17 6 -0.000000398 -0.000002519 -0.000001658 18 6 0.000000109 -0.000001461 -0.000000875 19 6 0.000000131 0.000001305 0.000000869 20 6 0.000000017 -0.000000714 -0.000000417 21 6 -0.000000710 -0.000001089 -0.000000706 22 6 -0.000000503 -0.000000531 -0.000000208 23 6 -0.000000092 0.000000695 0.000000436 24 6 0.000000729 0.000001052 0.000000535 25 6 0.000000739 0.000000347 0.000000125 26 6 0.000000488 0.000000223 0.000000078 27 6 0.000001275 0.000001297 0.000000556 28 6 0.000001283 0.000001654 0.000000964 29 6 0.000001217 0.000000944 0.000000284 30 6 0.000000535 -0.000000176 -0.000000208 31 6 0.000000011 -0.000000477 -0.000000223 32 1 -0.000002928 0.000003073 0.000002544 33 1 -0.000002210 0.000000719 0.000000991 34 1 0.000000592 0.000000345 0.000000326 35 1 0.000000328 -0.000001946 -0.000001346 36 1 -0.000000672 -0.000003202 -0.000001867 37 1 -0.000001331 -0.000001924 -0.000000984 38 1 -0.000001252 -0.000000756 -0.000000258 39 1 0.000001349 0.000001871 0.000000955 40 1 0.000001310 0.000000682 0.000000167 41 1 0.000001446 0.000001890 0.000000913 42 1 0.000001371 0.000001226 0.000000537 43 1 0.000000151 -0.000000747 -0.000000517 44 1 -0.000001839 -0.000000995 -0.000000367 45 1 -0.000001708 -0.000000574 -0.000000030 46 1 0.000002709 -0.000000408 -0.000000799 47 1 0.000002718 -0.000001938 -0.000001769 48 1 0.000002609 -0.000000923 -0.000001111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003202 RMS 0.000001353 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 0.000000052 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 17 105 DE= -4.27D-11 DEPred=-1.18D-11 R= 3.62D+00 Trust test= 3.62D+00 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 Eigenvalues --- 0.00256 0.00294 0.00351 0.00479 0.00691 Eigenvalues --- 0.00889 0.00970 0.01496 0.01614 0.01656 Eigenvalues --- 0.01813 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02170 0.02181 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02290 0.02302 0.02442 Eigenvalues --- 0.02493 0.02601 0.03230 0.03586 0.04699 Eigenvalues --- 0.04834 0.04896 0.05233 0.05534 0.05565 Eigenvalues --- 0.05641 0.06060 0.06482 0.06716 0.07232 Eigenvalues --- 0.07399 0.08484 0.08523 0.09373 0.12696 Eigenvalues --- 0.15148 0.15663 0.15808 0.15899 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16017 Eigenvalues --- 0.16036 0.16105 0.16159 0.17070 0.18450 Eigenvalues --- 0.19344 0.20632 0.21131 0.22012 0.22129 Eigenvalues --- 0.22683 0.22973 0.23440 0.23728 0.23974 Eigenvalues --- 0.24413 0.24756 0.24917 0.24966 0.25073 Eigenvalues --- 0.25224 0.25575 0.25777 0.25929 0.27579 Eigenvalues --- 0.28226 0.29567 0.29802 0.30264 0.30592 Eigenvalues --- 0.31821 0.33611 0.34397 0.34468 0.34580 Eigenvalues --- 0.34617 0.34773 0.34894 0.34973 0.35303 Eigenvalues --- 0.35365 0.35388 0.35408 0.35430 0.35452 Eigenvalues --- 0.35675 0.35925 0.36030 0.36629 0.36984 Eigenvalues --- 0.41156 0.41447 0.42293 0.42367 0.42493 Eigenvalues --- 0.42890 0.43951 0.45382 0.46291 0.46606 Eigenvalues --- 0.46872 0.46964 0.47202 0.47314 0.47791 Eigenvalues --- 0.48098 0.48501 0.49453 0.50468 0.52425 Eigenvalues --- 0.53036 0.54248 0.54805 0.56010 0.59449 Eigenvalues --- 0.63961 0.67437 1.25958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-3.80107321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56104946D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 -0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 -0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90214 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10825 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 -0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A59 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A60 2.08834 0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09289 A62 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A63 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A64 2.08247 0.00000 0.00000 -0.00000 -0.00000 2.08247 A65 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A66 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A67 2.13674 -0.00000 0.00000 0.00000 0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A70 2.08740 0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A72 2.07060 -0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A74 2.13564 0.00000 0.00000 0.00000 0.00000 2.13564 A75 2.06335 -0.00000 0.00000 -0.00000 -0.00000 2.06335 A76 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A77 2.11957 0.00000 0.00000 0.00000 0.00000 2.11957 A78 2.08230 0.00000 0.00000 0.00000 0.00000 2.08230 A79 2.11936 -0.00000 0.00000 0.00000 0.00000 2.11936 A80 2.08153 -0.00000 0.00000 -0.00000 -0.00000 2.08153 A81 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A82 2.05433 0.00000 0.00000 -0.00000 -0.00000 2.05433 A83 2.14549 -0.00000 0.00000 -0.00000 -0.00000 2.14549 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D2 3.14069 0.00000 0.00000 0.00001 0.00001 3.14069 D3 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D4 -3.10973 -0.00000 0.00000 0.00000 0.00000 -3.10973 D5 1.28137 -0.00000 0.00000 0.00000 0.00000 1.28137 D6 -0.82922 0.00000 0.00000 0.00000 0.00000 -0.82922 D7 -2.93627 -0.00000 0.00000 0.00000 0.00000 -2.93627 D8 0.00856 0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06121 -0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 0.00000 0.00000 -0.01017 D11 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D12 -3.05365 -0.00000 0.00000 -0.00000 -0.00000 -3.05365 D13 0.09598 0.00000 0.00000 -0.00000 -0.00000 0.09598 D14 -1.55614 0.00000 0.00000 0.00002 0.00002 -1.55612 D15 2.58754 0.00000 0.00000 0.00002 0.00002 2.58756 D16 0.53855 0.00000 0.00000 0.00002 0.00002 0.53857 D17 1.47768 0.00000 0.00000 0.00002 0.00002 1.47769 D18 -0.66183 0.00000 0.00000 0.00002 0.00002 -0.66181 D19 -2.71083 0.00000 0.00000 0.00002 0.00002 -2.71080 D20 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D24 0.00678 -0.00000 0.00000 -0.00000 -0.00000 0.00678 D25 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D26 -0.00877 -0.00000 0.00000 -0.00000 -0.00000 -0.00878 D27 3.13441 -0.00000 0.00000 -0.00000 -0.00000 3.13441 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 0.00000 -0.00000 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3.14020 D85 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00686 D86 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D87 -3.11517 -0.00000 0.00000 0.00000 0.00000 -3.11517 D88 0.01639 0.00000 0.00000 0.00000 0.00000 0.01639 D89 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D90 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D91 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D94 0.00359 0.00000 0.00000 0.00000 0.00000 0.00359 D95 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D96 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13286 0.00000 0.00000 -0.00000 -0.00000 -3.13286 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.10344 0.00000 0.00000 0.00000 0.00000 -3.10343 D102 0.03222 0.00000 0.00000 0.00000 0.00000 0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 -0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000024 0.000004 NO Predicted change in Energy=-1.258537D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983394 6.705350 2 9 0 -2.015820 10.796385 2.824370 3 9 0 2.461920 9.478502 0.052748 4 8 0 1.049064 8.394233 4.505522 5 7 0 1.083580 11.158342 5.096597 6 7 0 2.107075 10.873412 5.928121 7 7 0 2.704419 12.485609 4.457003 8 7 0 -0.529293 7.361546 6.476196 9 7 0 3.815241 4.266421 11.913516 10 6 0 3.051364 11.696199 5.506321 11 6 0 1.457778 12.111897 4.225241 12 6 0 -0.144642 10.403713 5.144056 13 6 0 -0.084434 9.167516 4.203925 14 6 0 -1.387739 8.321465 4.371863 15 6 0 -1.376293 7.099203 3.446651 16 6 0 -1.519537 7.873710 5.799364 17 6 0 -2.201483 7.296356 8.061292 18 6 0 -0.888085 7.035865 7.764224 19 6 0 3.016498 4.738410 11.211701 20 6 0 0.111993 6.451374 8.664038 21 6 0 -0.089767 6.418192 10.052229 22 6 0 0.857435 5.854177 10.892029 23 6 0 2.034938 5.317649 10.349718 24 6 0 2.252403 5.352660 8.964997 25 6 0 1.295646 5.915971 8.134336 26 6 0 0.061840 9.644872 2.768034 27 6 0 1.202558 9.324517 2.032183 28 6 0 1.349018 9.801980 0.737674 29 6 0 0.392154 10.601097 0.127936 30 6 0 -0.751293 10.927086 0.851524 31 6 0 -0.895473 10.448475 2.144773 32 1 0 4.023664 11.731612 5.978911 33 1 0 0.798731 12.498503 3.461023 34 1 0 0.851651 7.943410 5.351502 35 1 0 -2.242822 8.955942 4.124737 36 1 0 -2.739595 7.103871 8.978926 37 1 0 -0.985766 6.852630 10.484251 38 1 0 0.697632 5.833825 11.965116 39 1 0 3.164654 4.936622 8.549744 40 1 0 1.455231 5.938306 7.061677 41 1 0 1.971927 8.707472 2.479589 42 1 0 0.541102 10.957480 -0.885613 43 1 0 -1.532116 11.548534 0.425907 44 1 0 -0.974365 11.057406 4.872953 45 1 0 -0.277742 10.078346 6.177002 46 1 0 -0.497666 6.482881 3.650289 47 1 0 -2.273073 6.493705 3.600653 48 1 0 -1.346253 7.412242 2.399758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892333 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622497 4.241476 4.795727 0.000000 5 N 5.413708 3.860092 5.492003 2.826811 0.000000 6 N 5.915552 5.161149 6.049107 3.047869 1.349132 7 N 7.603645 5.272535 5.338441 4.413832 2.190396 8 N 2.553814 5.229122 7.395238 2.727858 4.349749 9 N 9.344982 12.619598 13.025939 8.920142 10.071292 10 C 7.196428 5.803351 5.916678 3.989208 2.080706 11 C 6.559589 3.969748 5.035154 3.750551 1.344824 12 C 4.052609 3.006068 5.794100 2.422947 1.442306 13 C 4.016748 2.878652 4.879846 1.404900 2.474774 14 C 2.853897 2.985707 5.900285 2.441551 3.831519 15 C 3.744746 3.803338 5.649028 2.946297 5.024929 16 C 1.735412 4.199870 7.172932 2.922787 4.249578 17 C 1.715008 6.301588 9.520812 4.941142 5.873329 18 C 2.541795 6.309948 8.755334 4.027015 5.291362 19 C 8.184293 11.505242 12.136650 7.887248 9.074480 20 C 3.980050 7.583431 9.425496 4.684662 5.985497 21 C 4.700578 8.667191 10.764118 5.997303 6.957303 22 C 6.075184 9.887777 11.541236 6.875760 7.859538 23 C 6.759742 10.151652 11.114072 6.677720 7.912904 24 C 6.290349 9.249820 9.823169 5.530471 7.073656 25 C 4.973046 7.935993 8.908641 4.401236 6.062614 26 C 5.254618 2.376096 3.627787 2.357450 2.959181 27 C 6.423533 3.626557 2.351142 2.646959 3.573193 28 C 7.602386 4.082313 1.346221 4.033411 4.572788 29 C 7.848040 3.620392 2.355802 4.946215 5.047394 30 C 6.926009 2.346963 3.614024 4.796700 4.630431 31 C 5.593397 1.355755 4.073021 3.684327 3.624062 32 H 7.990443 6.877583 6.529545 4.707146 3.122692 33 H 6.731192 3.350259 4.847983 4.242485 2.133606 34 H 4.078723 4.769513 5.746848 0.978721 3.233351 35 H 2.858691 2.264887 6.244098 3.361105 4.106097 36 H 2.451175 7.213672 10.600532 6.002526 6.791751 37 H 4.426989 8.676865 11.295929 6.500944 7.200567 38 H 6.776864 10.749096 12.581769 7.894602 8.699195 39 H 7.115726 9.692989 9.660303 5.725952 7.413831 40 H 4.911151 7.321468 7.916533 3.567979 5.590030 41 H 6.561847 4.514926 2.593094 2.248154 3.693867 42 H 8.886860 4.508634 2.599507 5.991043 6.010114 43 H 7.367731 2.559751 4.514045 5.766746 5.367445 44 H 4.110072 2.312888 6.126611 3.364782 2.072521 45 H 3.472006 3.844039 6.735877 2.718546 2.046183 46 H 4.221930 4.646854 5.538520 2.603279 5.143159 47 H 3.518577 4.379709 6.626975 3.932860 5.938334 48 H 4.645938 3.475778 4.927480 3.337078 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425384 6.386709 0.000000 9 N 9.077175 11.152962 7.617035 0.000000 10 C 1.321581 1.358163 5.705347 9.840592 0.000000 11 C 2.203459 1.321926 5.619705 11.234709 2.086501 12 C 2.430144 3.594924 3.343252 9.958544 3.466440 13 C 3.268890 4.341830 2.936434 9.933075 4.233639 14 C 4.598706 5.838930 2.467103 10.019527 5.690471 15 C 5.704051 6.832744 3.156640 10.327849 6.706620 16 C 4.708195 6.396354 1.304223 8.880048 5.965772 17 C 5.992446 7.999195 2.304994 7.760226 7.312926 18 C 5.202790 7.317343 1.376159 6.856218 6.506620 19 C 8.147486 10.283114 6.471358 1.163318 8.997967 20 C 5.569562 7.799475 2.454855 5.389542 6.791117 21 C 6.456266 8.713644 3.724394 4.831521 7.641292 22 C 7.169010 9.423205 4.867726 3.508992 8.243082 23 C 7.100861 9.303330 5.075132 2.592301 8.073259 24 C 6.302574 8.450165 4.238819 3.509436 7.269200 25 C 5.486531 7.659475 2.858237 4.832346 6.587871 26 C 3.959601 4.231504 4.394711 11.254136 4.543502 27 C 4.289005 4.257680 5.157695 11.403998 4.594845 28 C 5.353817 4.782508 6.512635 12.713147 5.406112 29 C 6.054523 5.257259 7.186388 13.811066 6.098989 30 C 5.826232 5.231674 6.663280 13.696181 6.059610 31 C 4.848668 4.738727 5.331458 12.483467 5.332386 32 H 2.100572 2.150610 6.330418 9.538976 1.081648 33 H 3.230984 2.150299 6.102725 12.178306 3.146632 34 H 3.239366 4.986427 1.873635 8.084747 4.352716 35 H 5.084337 6.086389 3.317777 10.925054 6.119329 36 H 6.856169 8.890904 3.348953 7.721969 8.166007 37 H 6.818407 9.037458 4.065940 5.637459 8.033578 38 H 7.989323 10.229623 5.828166 3.489829 9.034574 39 H 6.575474 8.599392 4.881096 3.491045 7.413982 40 H 5.105401 7.156254 2.511321 5.648468 6.174148 41 H 4.074546 4.326780 4.903110 10.588659 4.388482 42 H 6.991874 5.963108 8.262731 14.809050 6.906804 43 H 6.631278 5.922505 7.425801 14.614669 6.844027 44 H 3.262285 3.968152 4.053130 10.891617 4.125010 45 H 2.526147 4.200785 2.744776 9.134471 3.761676 46 H 5.590166 6.851049 2.959527 9.580959 6.574127 47 H 6.616996 7.836560 3.473134 10.541918 7.684214 48 H 6.029470 6.810231 4.157805 11.271593 6.880556 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810789 3.913814 2.553485 1.532995 0.000000 16 C 5.413363 2.953079 2.505770 1.501871 2.481056 17 C 7.162046 4.732497 4.781466 3.914705 4.691985 18 C 6.617671 4.331326 4.226762 3.662040 4.345549 19 C 10.276602 8.882836 8.851084 8.889262 9.228540 20 C 7.318168 5.298785 5.225765 4.916219 5.464047 21 C 8.292585 6.322780 6.462312 6.129743 6.764066 22 C 9.163271 7.398758 7.523036 7.323994 7.872311 23 C 9.165377 7.597205 7.555394 7.514811 7.903338 24 C 8.293612 6.771894 6.533126 6.569728 6.831543 25 C 7.327811 5.581759 5.284439 5.209911 5.523920 26 C 3.187210 2.502790 1.520213 2.534749 3.001529 27 C 3.555859 3.558563 2.529320 3.631784 3.688253 28 C 4.184576 4.691408 3.804238 4.784255 4.697966 29 C 4.495107 5.048621 4.346950 5.135723 5.138534 30 C 4.203063 4.366667 3.844396 4.425733 4.666691 31 C 3.554308 3.092159 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157677 6.595074 7.551893 33 H 1.080665 2.847929 3.525246 4.801868 5.820943 34 H 4.360292 2.662466 1.921360 2.473356 3.050389 35 H 4.864626 2.745435 2.170178 1.093068 2.158276 36 H 8.080581 5.685857 5.840304 4.953290 5.697779 37 H 8.532643 6.468026 6.753784 6.299234 7.052739 38 H 9.994883 8.253494 8.482996 8.258004 8.858137 39 H 8.549814 7.241493 6.880638 7.045292 7.165089 40 H 6.794012 5.116319 4.578767 4.582251 4.736414 41 H 3.860280 3.802168 2.722792 3.875185 3.838270 42 H 5.319192 6.093752 5.431267 6.189512 6.109928 43 H 4.867421 5.049419 4.694513 5.099547 5.380123 44 H 2.728882 1.090528 2.193458 2.812000 4.226494 45 H 3.310095 1.091126 2.181745 2.752681 4.187711 46 H 5.986665 4.210569 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032218 2.500760 3.716843 1.403169 22 C 5.971913 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217454 5.715871 10.202886 6.705506 27 C 4.868911 7.214644 6.516518 10.420476 7.309295 28 C 6.129236 8.515843 7.875813 11.752680 8.693908 29 C 6.577104 8.976993 8.524247 12.810470 9.495459 30 C 5.864676 8.201586 7.933835 12.642359 9.045035 31 C 4.513857 6.829839 6.574510 11.406907 7.713146 32 H 6.755940 7.922138 7.025857 8.792119 7.098732 33 H 5.677228 7.564793 7.155649 11.189752 8.006919 34 H 2.414119 4.133191 3.109911 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824488 2.746924 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409025 39 H 6.175170 5.882376 4.631258 2.673435 3.409732 40 H 3.766758 4.026796 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648542 6.840815 42 H 7.644919 10.048518 9.604234 13.825680 10.568111 43 H 6.509879 8.765168 8.638857 13.542564 9.826034 44 H 3.360263 5.081025 4.953755 9.799817 6.063665 45 H 2.558336 3.871794 3.485467 8.044571 4.414993 46 H 2.756293 4.798091 4.169253 8.518655 5.050778 47 H 2.703065 4.532844 4.421249 9.433380 5.597160 48 H 3.435157 5.726938 5.397136 10.189864 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968309 9.000091 8.949855 7.850095 6.650126 27 C 8.627744 9.521515 9.269802 8.058643 6.990216 28 C 10.014044 10.905858 10.628786 9.396882 8.355509 29 C 10.780563 11.773506 11.623183 10.445107 9.320362 30 C 10.267460 11.363721 11.377371 10.291981 9.074172 31 C 8.911801 10.034677 10.111073 9.076998 7.824286 32 H 7.857779 8.289028 8.012360 7.262583 6.775664 33 H 9.011305 9.968469 10.027312 9.136190 8.088048 34 H 5.030845 5.921349 5.768618 4.661699 3.471571 35 H 6.797866 8.064042 8.383722 7.524547 6.151347 36 H 2.940021 4.261493 5.278809 5.290272 4.290409 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150553 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175345 8.952795 8.569352 7.307116 6.342397 42 H 11.859154 12.839651 12.659854 11.461984 10.360774 43 H 11.003039 12.152175 12.248666 11.208367 9.957002 44 H 7.009260 8.164457 8.485026 7.726641 6.497994 45 H 5.333802 6.431462 6.739753 6.042074 4.861283 46 H 6.415248 7.394212 7.256320 6.089860 4.862513 47 H 6.811414 7.960731 8.092709 7.110421 5.798604 48 H 7.818389 8.910807 8.889411 7.764958 6.488748 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510015 5.415664 6.192558 6.978527 7.052487 33 H 3.027616 3.504119 3.871781 3.856802 3.417808 34 H 3.192660 3.612267 4.998906 5.878782 5.632190 35 H 2.761654 4.047872 5.008921 5.062020 4.101706 36 H 7.271857 8.290300 9.587220 10.018905 9.199184 37 H 8.272490 9.073943 10.447280 11.099682 10.461626 38 H 9.975702 10.540543 11.925855 12.764758 12.310672 39 H 8.076090 8.098274 9.380654 10.521401 10.511084 40 H 5.840850 6.068449 7.411631 8.423094 8.265753 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976414 4.906601 4.958908 4.029719 45 H 3.453155 4.465319 5.684102 6.108456 5.413440 46 H 3.330106 3.685637 4.786438 5.491672 5.258173 47 H 4.009355 4.749063 5.679866 6.002822 5.434004 48 H 2.665143 3.207544 3.967096 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367492 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428420 4.980541 4.932098 0.000000 35 H 2.821925 7.100081 4.716068 3.479359 0.000000 36 H 7.828972 8.726841 8.489350 5.173015 5.219205 37 H 9.082133 8.318471 9.186188 5.559768 6.815243 38 H 10.966864 9.037757 10.804988 6.943628 8.936746 39 H 9.374902 7.315667 9.416725 4.961805 8.060795 40 H 7.074134 6.428968 7.512116 2.703599 5.604225 41 H 3.371227 5.059674 4.087972 3.175955 4.531264 42 H 3.392061 7.736227 4.618914 6.934166 6.071243 43 H 2.137743 7.857230 3.942996 6.552919 4.572524 44 H 2.796423 5.163138 2.685922 3.641472 2.566117 45 H 4.096029 4.612442 3.793745 2.552436 3.055016 46 H 4.260371 7.308494 6.156637 2.616854 3.063772 47 H 4.433686 8.528815 6.746338 3.864067 2.517577 48 H 3.080086 7.765520 5.621147 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304071 4.963808 4.307660 0.000000 40 H 4.757199 4.302147 4.962720 2.477870 0.000000 41 H 8.186046 8.732869 9.992842 7.244908 5.378735 42 H 11.087038 12.184208 13.835375 11.496074 9.443895 43 H 9.714277 11.113969 13.068398 11.479275 9.188707 44 H 5.967034 7.011914 8.965498 8.253136 6.074424 45 H 4.770639 5.427608 7.243589 6.627014 4.574469 46 H 5.814314 6.861340 8.425340 6.309370 3.968367 47 H 5.432841 7.012125 8.900829 7.515775 5.117363 48 H 6.732158 8.111853 9.907823 8.018685 5.635095 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955477 4.508715 0.000000 45 H 4.539952 7.164071 6.067125 1.773242 0.000000 46 H 3.523952 6.455656 6.093240 4.759036 4.400001 47 H 4.917070 6.926143 6.014926 4.912510 4.844437 48 H 3.562908 5.188881 4.586888 4.420657 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970327238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426292705 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000013 0.000007 -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 2391. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1392 186. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2391. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2199 1151. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000257 -0.000003017 -0.000001882 2 9 -0.000000488 -0.000001544 -0.000000909 3 9 0.000002152 0.000002680 0.000001304 4 8 0.000000675 0.000000740 0.000000431 5 7 -0.000002072 0.000000634 0.000000956 6 7 -0.000002318 0.000001523 0.000001315 7 7 -0.000002666 0.000002235 0.000001951 8 7 0.000000403 -0.000000841 -0.000000737 9 7 0.000000149 0.000001852 0.000001237 10 6 -0.000002748 0.000002267 0.000001982 11 6 -0.000002371 0.000001039 0.000001204 12 6 -0.000001372 -0.000000299 0.000000050 13 6 0.000000002 -0.000000143 -0.000000131 14 6 0.000000792 -0.000001220 -0.000000993 15 6 0.000002277 -0.000001152 -0.000001195 16 6 0.000000469 -0.000001682 -0.000001079 17 6 -0.000000376 -0.000002600 -0.000001569 18 6 0.000000002 -0.000001415 -0.000000910 19 6 -0.000000173 0.000001471 0.000000610 20 6 0.000000008 -0.000000709 -0.000000528 21 6 -0.000000703 -0.000001163 -0.000000470 22 6 -0.000000612 -0.000000506 -0.000000196 23 6 0.000000208 0.000000555 0.000000450 24 6 0.000000782 0.000001044 0.000000696 25 6 0.000000814 0.000000377 0.000000091 26 6 0.000000529 0.000000185 0.000000020 27 6 0.000001147 0.000001290 0.000000655 28 6 0.000001476 0.000001662 0.000000734 29 6 0.000001137 0.000000925 0.000000374 30 6 0.000000432 -0.000000155 -0.000000147 31 6 0.000000196 -0.000000490 -0.000000386 32 1 -0.000003008 0.000003046 0.000002533 33 1 -0.000002295 0.000000753 0.000000870 34 1 0.000000548 0.000000485 0.000000143 35 1 0.000000376 -0.000001966 -0.000001318 36 1 -0.000000743 -0.000003179 -0.000001913 37 1 -0.000001330 -0.000001975 -0.000000993 38 1 -0.000001286 -0.000000776 -0.000000277 39 1 0.000001339 0.000001927 0.000000931 40 1 0.000001329 0.000000696 0.000000182 41 1 0.000001474 0.000001874 0.000000917 42 1 0.000001390 0.000001225 0.000000508 43 1 0.000000184 -0.000000748 -0.000000514 44 1 -0.000001829 -0.000001016 -0.000000252 45 1 -0.000001697 -0.000000667 -0.000000113 46 1 0.000002717 -0.000000406 -0.000000786 47 1 0.000002735 -0.000001895 -0.000001749 48 1 0.000002603 -0.000000921 -0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003179 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000044 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 106 DE= 3.05D-11 DEPred=-1.26D-11 R=-2.42D+00 Trust test=-2.42D+00 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 Eigenvalues --- 0.00222 0.00287 0.00343 0.00445 0.00782 Eigenvalues --- 0.00882 0.00967 0.01495 0.01617 0.01655 Eigenvalues --- 0.01814 0.01900 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02158 0.02170 0.02181 0.02194 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02237 0.02242 0.02290 0.02303 0.02446 Eigenvalues --- 0.02492 0.02580 0.03227 0.03587 0.04699 Eigenvalues --- 0.04824 0.04886 0.05235 0.05545 0.05576 Eigenvalues --- 0.05640 0.06066 0.06474 0.06745 0.07341 Eigenvalues --- 0.07419 0.08462 0.08528 0.09383 0.12738 Eigenvalues --- 0.15341 0.15676 0.15818 0.15897 0.15988 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16098 0.16161 0.17193 0.18438 Eigenvalues --- 0.19409 0.20567 0.21263 0.22014 0.22083 Eigenvalues --- 0.22638 0.22977 0.23464 0.23726 0.23989 Eigenvalues --- 0.24400 0.24746 0.24916 0.24966 0.25074 Eigenvalues --- 0.25227 0.25567 0.25791 0.25948 0.27596 Eigenvalues --- 0.28246 0.29577 0.29817 0.30265 0.30620 Eigenvalues --- 0.31848 0.33607 0.34400 0.34469 0.34583 Eigenvalues --- 0.34619 0.34771 0.34909 0.34989 0.35304 Eigenvalues --- 0.35365 0.35388 0.35412 0.35429 0.35453 Eigenvalues --- 0.35675 0.35923 0.36042 0.36627 0.36975 Eigenvalues --- 0.40946 0.41462 0.42248 0.42408 0.42448 Eigenvalues --- 0.42917 0.44040 0.45380 0.46379 0.46647 Eigenvalues --- 0.46871 0.47004 0.47193 0.47358 0.47802 Eigenvalues --- 0.48092 0.48502 0.49430 0.50427 0.52347 Eigenvalues --- 0.53075 0.54206 0.54727 0.56009 0.59466 Eigenvalues --- 0.64100 0.67547 1.25903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-4.32913679D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21503434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 -0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 0.00000 0.00000 -0.00000 -0.00000 1.86611 A18 1.93464 0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.036412D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995625 7.983376 6.705343 2 9 0 -2.015820 10.796403 2.824376 3 9 0 2.461890 9.478476 0.052725 4 8 0 1.049060 8.394237 4.505516 5 7 0 1.083595 11.158331 5.096605 6 7 0 2.107066 10.873404 5.928158 7 7 0 2.704467 12.485561 4.457020 8 7 0 -0.529292 7.361558 6.476197 9 7 0 3.815253 4.266456 11.913522 10 6 0 3.051377 11.696169 5.506363 11 6 0 1.457826 12.111862 4.225237 12 6 0 -0.144638 10.403719 5.144054 13 6 0 -0.084438 9.167523 4.203922 14 6 0 -1.387744 8.321475 4.371863 15 6 0 -1.376306 7.099214 3.446648 16 6 0 -1.519539 7.873716 5.799363 17 6 0 -2.201489 7.296337 8.061284 18 6 0 -0.888086 7.035863 7.764220 19 6 0 3.016507 4.738438 11.211706 20 6 0 0.111995 6.451379 8.664036 21 6 0 -0.089788 6.418154 10.052224 22 6 0 0.857417 5.854147 10.892025 23 6 0 2.034946 5.317669 10.349720 24 6 0 2.252433 5.352722 8.965003 25 6 0 1.295673 5.916025 8.134341 26 6 0 0.061832 9.644875 2.768029 27 6 0 1.202541 9.324508 2.032170 28 6 0 1.348997 9.801966 0.737658 29 6 0 0.392134 10.601089 0.127926 30 6 0 -0.751305 10.927091 0.851521 31 6 0 -0.895479 10.448484 2.144772 32 1 0 4.023666 11.731578 5.978975 33 1 0 0.798803 12.498462 3.460996 34 1 0 0.851648 7.943418 5.351498 35 1 0 -2.242825 8.955955 4.124742 36 1 0 -2.739605 7.103841 8.978913 37 1 0 -0.985808 6.852552 10.484242 38 1 0 0.697596 5.833761 11.965108 39 1 0 3.164704 4.936723 8.549755 40 1 0 1.455276 5.938391 7.061686 41 1 0 1.971909 8.707459 2.479573 42 1 0 0.541078 10.957468 -0.885626 43 1 0 -1.532126 11.548544 0.425908 44 1 0 -0.974352 11.057422 4.872950 45 1 0 -0.277745 10.078349 6.176998 46 1 0 -0.497679 6.482889 3.650281 47 1 0 -2.273087 6.493718 3.600656 48 1 0 -1.346272 7.412255 2.399755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892345 0.000000 3 F 8.733677 5.428523 0.000000 4 O 4.622502 4.241476 4.795728 0.000000 5 N 5.413724 3.860102 5.492024 2.826799 0.000000 6 N 5.915550 5.161160 6.049168 3.047877 1.349132 7 N 7.603662 5.272560 5.338466 4.413803 2.190396 8 N 2.553814 5.229122 7.395235 2.727857 4.349731 9 N 9.344982 12.619596 13.025945 8.920144 10.071259 10 C 7.196431 5.803371 5.916740 3.989200 2.080706 11 C 6.559615 3.969768 5.035149 3.750517 1.344824 12 C 4.052630 3.006065 5.794108 2.422945 1.442306 13 C 4.016755 2.878651 4.879847 1.404901 2.474773 14 C 2.853896 2.985710 5.900278 2.441551 3.831517 15 C 3.744733 3.803342 5.649013 2.946301 5.024928 16 C 1.735412 4.199874 7.172927 2.922787 4.249573 17 C 1.715008 6.301598 9.520811 4.941147 5.873338 18 C 2.541795 6.309953 8.755333 4.027017 5.291355 19 C 8.184294 11.505240 12.136655 7.887249 9.074449 20 C 3.980050 7.583433 9.425497 4.684665 5.985480 21 C 4.700577 8.667205 10.764135 5.997320 6.957317 22 C 6.075184 9.887787 11.541253 6.875775 7.859543 23 C 6.759743 10.151651 11.114076 6.677721 7.912877 24 C 6.290352 9.249808 9.823157 5.530457 7.073598 25 C 4.973049 7.935982 8.908627 4.401219 6.062557 26 C 5.254623 2.376096 3.627787 2.357451 2.959192 27 C 6.423533 3.626557 2.351141 2.646960 3.573208 28 C 7.602385 4.082314 1.346220 4.033412 4.572809 29 C 7.848041 3.620392 2.355802 4.946215 5.047416 30 C 6.926013 2.346963 3.614025 4.796701 4.630451 31 C 5.593404 1.355756 4.073021 3.684327 3.624077 32 H 7.990437 6.877604 6.529628 4.707144 3.122692 33 H 6.731231 3.350282 4.847935 4.242441 2.133606 34 H 4.078726 4.769511 5.746849 0.978721 3.233332 35 H 2.858692 2.264891 6.244092 3.361104 4.106099 36 H 2.451173 7.213682 10.600531 6.002532 6.791765 37 H 4.426986 8.676890 11.295957 6.500973 7.200611 38 H 6.776862 10.749113 12.581794 7.894624 8.699217 39 H 7.115729 9.692968 9.660278 5.725925 7.413748 40 H 4.911157 7.321446 7.916502 3.567940 5.589943 41 H 6.561846 4.514926 2.593094 2.248155 3.693878 42 H 8.886861 4.508634 2.599507 5.991044 6.010138 43 H 7.367737 2.559751 4.514045 5.766747 5.367464 44 H 4.110105 2.312886 6.126614 3.364782 2.072523 45 H 3.472021 3.844031 6.735886 2.718547 2.046181 46 H 4.221919 4.646856 5.538501 2.603283 5.143155 47 H 3.518554 4.379714 6.626959 3.932862 5.938332 48 H 4.645926 3.475782 4.927465 3.337084 5.216353 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425358 6.386680 0.000000 9 N 9.077128 11.152891 7.617036 0.000000 10 C 1.321581 1.358163 5.705315 9.840520 0.000000 11 C 2.203459 1.321926 5.619684 11.234660 2.086501 12 C 2.430143 3.594925 3.343248 9.958536 3.466440 13 C 3.268901 4.341823 2.936433 9.933075 4.233644 14 C 4.598706 5.838927 2.467104 10.019530 5.690470 15 C 5.704059 6.832738 3.156647 10.327863 6.706623 16 C 4.708182 6.396345 1.304223 8.880049 5.965758 17 C 5.992435 7.999198 2.304994 7.760226 7.312916 18 C 5.202767 7.317324 1.376160 6.856218 6.506592 19 C 8.147439 10.283047 6.471359 1.163318 8.997898 20 C 5.569529 7.799440 2.454856 5.389542 6.791075 21 C 6.456263 8.713644 3.724398 4.831520 7.641283 22 C 7.168998 9.423191 4.867729 3.508991 8.243060 23 C 7.100817 9.303271 5.075133 2.592300 8.073196 24 C 6.302499 8.450068 4.238818 3.509436 7.269101 25 C 5.486457 7.659386 2.858235 4.832346 6.587779 26 C 3.959631 4.231514 4.394710 11.254137 4.543529 27 C 4.289052 4.257691 5.157692 11.404002 4.594886 28 C 5.353871 4.782535 6.512632 12.713152 5.406167 29 C 6.054572 5.257298 7.186385 13.811069 6.099046 30 C 5.826269 5.231713 6.663280 13.696182 6.059656 31 C 4.848694 4.738753 5.331458 12.483467 5.332417 32 H 2.100572 2.150610 6.330382 9.538886 1.081648 33 H 3.230983 2.150299 6.102708 12.178263 3.146632 34 H 3.239356 4.986391 1.873634 8.084749 4.352692 35 H 5.084336 6.086397 3.317776 10.925054 6.119332 36 H 6.856160 8.890914 3.348954 7.721972 8.166000 37 H 6.818432 9.037496 4.065947 5.637457 8.033602 38 H 7.989329 10.229632 5.828170 3.489827 9.034573 39 H 6.575374 8.599259 4.881093 3.491046 7.413851 40 H 5.105298 7.156130 2.511316 5.648467 6.174024 41 H 4.074595 4.326777 4.903107 10.588665 4.388519 42 H 6.991926 5.963152 8.262729 14.809053 6.906866 43 H 6.631311 5.922549 7.425801 14.614669 6.844071 44 H 3.262279 3.968160 4.053133 10.891611 4.125010 45 H 2.526135 4.200784 2.744767 9.134465 3.761668 46 H 5.590174 6.851032 2.959537 9.580977 6.574125 47 H 6.616997 7.836555 3.473140 10.541932 7.684213 48 H 6.029488 6.810232 4.157812 11.271608 6.880570 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323879 1.554238 0.000000 14 C 4.741920 2.545061 1.562885 0.000000 15 C 5.810779 3.913815 2.553486 1.532995 0.000000 16 C 5.413360 2.953083 2.505771 1.501871 2.481056 17 C 7.162061 4.732514 4.781473 3.914705 4.691977 18 C 6.617664 4.331332 4.226766 3.662041 4.345549 19 C 10.276556 8.882828 8.851084 8.889265 9.228553 20 C 7.318147 5.298785 5.225768 4.916221 5.464052 21 C 8.292599 6.322805 6.462329 6.129749 6.764066 22 C 9.163272 7.398776 7.523049 7.323999 7.872315 23 C 9.165338 7.597200 7.555395 7.514814 7.903350 24 C 8.293537 6.771866 6.533113 6.569728 6.831561 25 C 7.327741 5.581730 5.284424 5.209910 5.523936 26 C 3.187206 2.502793 1.520213 2.534747 3.001526 27 C 3.555848 3.558569 2.529321 3.631778 3.688243 28 C 4.184576 4.691415 3.804239 4.784249 4.697954 29 C 4.495120 5.048626 4.346950 5.135719 5.138525 30 C 4.203083 4.366670 3.844396 4.425731 4.666686 31 C 3.554322 3.092161 2.557097 3.118722 3.625422 32 H 3.131093 4.453657 5.157685 6.595072 7.551899 33 H 1.080665 2.847932 3.525224 4.801863 5.820926 34 H 4.360257 2.662461 1.921359 2.473356 3.050395 35 H 4.864635 2.745434 2.170177 1.093068 2.158276 36 H 8.080603 5.685877 5.840312 4.953289 5.697768 37 H 8.532692 6.468072 6.753812 6.299244 7.052734 38 H 9.994904 8.253523 8.483016 8.258011 8.858137 39 H 8.549708 7.241449 6.880614 7.045290 7.165112 40 H 6.793908 5.116267 4.578736 4.582248 4.736439 41 H 3.860258 3.802174 2.722792 3.875179 3.838259 42 H 5.319208 6.093758 5.431267 6.189507 6.109917 43 H 4.867448 5.049421 4.694513 5.099547 5.380120 44 H 2.728895 1.090528 2.193460 2.812008 4.226502 45 H 3.310099 1.091126 2.181743 2.752675 4.187707 46 H 5.986645 4.210570 2.772101 2.166400 1.092386 47 H 6.772987 4.711739 3.507612 2.172392 1.092959 48 H 5.769026 4.233669 2.815707 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716955 3.032215 2.500761 3.716842 1.403169 22 C 5.971916 4.410205 3.771789 2.451260 2.424103 23 C 6.314545 5.205713 4.263932 1.428982 2.797243 24 C 5.532130 4.942851 3.760014 2.451290 2.424687 25 C 4.148505 3.760418 2.481901 3.717277 1.402952 26 C 3.850549 6.217459 5.715874 10.202887 6.705508 27 C 4.868908 7.214645 6.516519 10.420479 7.309296 28 C 6.129233 8.515845 7.875813 11.752683 8.693910 29 C 6.577102 8.976995 8.524248 12.810472 9.495460 30 C 5.864676 8.201591 7.933838 12.642360 9.045036 31 C 4.513858 6.829846 6.574514 11.406907 7.713148 32 H 6.755922 7.922117 7.025821 8.792033 7.098678 33 H 5.677230 7.564820 7.155649 11.189713 8.006906 34 H 2.414119 4.133195 3.109913 7.021435 3.707584 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611605 2.942189 37 H 4.824493 2.746917 2.727943 4.584453 2.163160 38 H 6.862471 5.077762 4.648322 2.672957 3.409026 39 H 6.175169 5.882381 4.631259 2.673436 3.409732 40 H 3.766757 4.026803 2.681295 4.593473 2.152925 41 H 4.889411 7.110837 6.237091 9.648546 6.840816 42 H 7.644917 10.048519 9.604235 13.825683 10.568112 43 H 6.509881 8.765174 8.638860 13.542564 9.826036 44 H 3.360276 5.081053 4.953768 9.799813 6.063672 45 H 2.558333 3.871810 3.485471 8.044565 4.414994 46 H 2.756293 4.798084 4.169256 8.518671 5.050786 47 H 2.703062 4.532828 4.421246 9.433393 5.597163 48 H 3.435157 5.726931 5.397137 10.189877 6.503156 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968325 9.000105 8.949856 7.850083 6.650112 27 C 8.627761 9.521530 9.269805 8.058631 6.990202 28 C 10.014060 10.905874 10.628790 9.396871 8.355495 29 C 10.780579 11.773521 11.623185 10.445096 9.320349 30 C 10.267475 11.363735 11.377372 10.291969 9.074160 31 C 8.911817 10.034690 10.111074 9.076987 7.824274 32 H 7.857756 8.288992 8.012281 7.262468 6.775560 33 H 9.011327 9.968478 10.027280 9.136123 8.087986 34 H 5.030860 5.921362 5.768620 4.661688 3.471556 35 H 6.797870 8.064046 8.383722 7.524545 6.151344 36 H 2.940016 4.261490 5.278812 5.290279 4.290417 37 H 1.085446 2.135550 3.391005 3.878631 3.406505 38 H 2.149562 1.085111 2.159708 3.413143 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145014 1.084695 41 H 8.175362 8.952811 8.569356 7.307103 6.342381 42 H 11.859170 12.839665 12.659856 11.461972 10.360761 43 H 11.003054 12.152188 12.248667 11.208356 9.956991 44 H 7.009289 8.164478 8.485025 7.726619 6.497973 45 H 5.333829 6.431481 6.739749 6.042047 4.861253 46 H 6.415250 7.394218 7.256336 6.089883 4.862535 47 H 6.811405 7.960727 8.092719 7.110445 5.798628 48 H 7.818392 8.910813 8.889424 7.764975 6.488763 26 27 28 29 30 26 C 0.000000 27 C 1.394754 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385401 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510048 5.415718 6.192630 6.978596 7.052541 33 H 3.027587 3.504073 3.871740 3.856781 3.417806 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047868 5.008917 5.062017 4.101705 36 H 7.271863 8.290303 9.587222 10.018908 9.199189 37 H 8.272518 9.073971 10.447308 11.099709 10.461653 38 H 9.975723 10.540567 11.925880 12.764781 12.310693 39 H 8.076067 8.098249 9.380631 10.521378 10.511062 40 H 5.840821 6.068417 7.411601 8.423067 8.265729 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976416 4.906604 4.958909 4.029719 45 H 3.453156 4.465324 5.684109 6.108459 5.413440 46 H 3.330102 3.685625 4.786424 5.491660 5.258166 47 H 4.009352 4.749053 5.679854 6.002812 5.434000 48 H 2.665141 3.207535 3.967084 4.283915 3.886526 31 32 33 34 35 31 C 0.000000 32 H 6.367529 0.000000 33 H 2.967396 4.162700 0.000000 34 H 4.428419 4.980520 4.932059 0.000000 35 H 2.821926 7.100083 4.716080 3.479357 0.000000 36 H 7.828979 8.726822 8.489386 5.173019 5.219205 37 H 9.082160 8.318483 9.186246 5.559793 6.815250 38 H 10.966884 9.037742 10.805018 6.943647 8.936751 39 H 9.374881 7.315516 9.416626 4.961783 8.060790 40 H 7.074109 6.428834 7.512020 2.703561 5.604220 41 H 3.371227 5.059725 4.087918 3.175956 4.531260 42 H 3.392060 7.736304 4.618896 6.934166 6.071240 43 H 2.137743 7.857282 3.943010 6.552919 4.572525 44 H 2.796423 5.163135 2.685943 3.641470 2.566126 45 H 4.096027 4.612431 3.793754 2.552432 3.055006 46 H 4.260369 7.308496 6.156607 2.616862 3.063773 47 H 4.433686 8.528815 6.746329 3.864071 2.517577 48 H 3.080084 7.765539 5.621128 3.718302 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.727030 2.462671 0.000000 39 H 6.304081 4.963808 4.307660 0.000000 40 H 4.757211 4.302147 4.962719 2.477869 0.000000 41 H 8.186048 8.732897 9.992867 7.244882 5.378699 42 H 11.087040 12.184236 13.835398 11.496051 9.443868 43 H 9.714283 11.113995 13.068418 11.479254 9.188685 44 H 5.967064 7.011965 8.965531 8.253098 6.074383 45 H 4.770658 5.427658 7.243620 6.626971 4.574416 46 H 5.814304 6.861337 8.425343 6.309400 3.968399 47 H 5.432821 7.012105 8.900818 7.515809 5.117402 48 H 6.732148 8.111851 9.907826 8.018706 5.635116 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464419 5.955478 4.508714 0.000000 45 H 4.539960 7.164075 6.067123 1.773242 0.000000 46 H 3.523937 6.455643 6.093235 4.759043 4.400000 47 H 4.917058 6.926132 6.014924 4.912518 4.844431 48 H 3.562898 5.188869 4.586884 4.420663 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737623 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8968697933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8424663836 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000021 -0.000010 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 1148. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2931 2773. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3174 2672. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000192 -0.000003080 -0.000001856 2 9 -0.000000353 -0.000001605 -0.000000985 3 9 0.000002304 0.000002677 0.000001194 4 8 0.000000653 0.000000789 0.000000052 5 7 -0.000002235 0.000001094 0.000000618 6 7 -0.000001859 0.000001342 0.000001389 7 7 -0.000002916 0.000002157 0.000001869 8 7 0.000000221 -0.000000879 -0.000000678 9 7 -0.000000031 0.000001958 0.000001055 10 6 -0.000002667 0.000002172 0.000002187 11 6 -0.000002484 0.000001063 0.000001355 12 6 -0.000001523 -0.000000703 -0.000000097 13 6 0.000000299 0.000000066 -0.000000216 14 6 0.000000731 -0.000001405 -0.000000881 15 6 0.000002354 -0.000000891 -0.000000964 16 6 0.000000418 -0.000001723 -0.000001199 17 6 -0.000000500 -0.000002455 -0.000001720 18 6 0.000000114 -0.000001498 -0.000000772 19 6 0.000000446 0.000001115 0.000001147 20 6 0.000000026 -0.000000725 -0.000000328 21 6 -0.000000781 -0.000001029 -0.000000845 22 6 -0.000000545 -0.000000512 -0.000000205 23 6 -0.000000217 0.000000751 0.000000440 24 6 0.000000732 0.000001069 0.000000365 25 6 0.000000695 0.000000358 0.000000094 26 6 0.000000461 0.000000223 0.000000136 27 6 0.000001384 0.000001292 0.000000479 28 6 0.000001130 0.000001668 0.000001116 29 6 0.000001262 0.000000949 0.000000240 30 6 0.000000614 -0.000000196 -0.000000246 31 6 -0.000000117 -0.000000431 -0.000000160 32 1 -0.000002972 0.000003085 0.000002506 33 1 -0.000002261 0.000000744 0.000000956 34 1 0.000000613 0.000000263 0.000000445 35 1 0.000000299 -0.000001928 -0.000001355 36 1 -0.000000609 -0.000003209 -0.000001873 37 1 -0.000001310 -0.000001919 -0.000000988 38 1 -0.000001243 -0.000000754 -0.000000218 39 1 0.000001371 0.000001845 0.000000962 40 1 0.000001299 0.000000686 0.000000154 41 1 0.000001440 0.000001890 0.000000915 42 1 0.000001356 0.000001225 0.000000559 43 1 0.000000138 -0.000000749 -0.000000515 44 1 -0.000001862 -0.000000957 -0.000000444 45 1 -0.000001708 -0.000000528 0.000000027 46 1 0.000002709 -0.000000415 -0.000000805 47 1 0.000002703 -0.000001968 -0.000001782 48 1 0.000002613 -0.000000924 -0.000001128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003209 RMS 0.000001357 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 0.000000080 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 17 107 DE= -3.00D-11 DEPred=-2.04D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 Eigenvalues --- 0.00260 0.00294 0.00350 0.00485 0.00688 Eigenvalues --- 0.00889 0.00966 0.01491 0.01621 0.01655 Eigenvalues --- 0.01814 0.01900 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02154 0.02170 0.02180 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02289 0.02305 0.02441 Eigenvalues --- 0.02492 0.02603 0.03228 0.03591 0.04699 Eigenvalues --- 0.04830 0.04884 0.05233 0.05537 0.05564 Eigenvalues --- 0.05640 0.06070 0.06485 0.06723 0.07236 Eigenvalues --- 0.07402 0.08432 0.08541 0.09370 0.12699 Eigenvalues --- 0.15097 0.15664 0.15810 0.15900 0.15988 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16017 Eigenvalues --- 0.16037 0.16110 0.16151 0.17055 0.18433 Eigenvalues --- 0.19364 0.20671 0.21112 0.22008 0.22120 Eigenvalues --- 0.22684 0.22975 0.23450 0.23728 0.23967 Eigenvalues --- 0.24419 0.24757 0.24905 0.24965 0.25073 Eigenvalues --- 0.25230 0.25537 0.25762 0.25929 0.27569 Eigenvalues --- 0.28285 0.29580 0.29826 0.30269 0.30631 Eigenvalues --- 0.31804 0.33599 0.34391 0.34471 0.34575 Eigenvalues --- 0.34620 0.34762 0.34929 0.34979 0.35303 Eigenvalues --- 0.35365 0.35388 0.35406 0.35431 0.35453 Eigenvalues --- 0.35674 0.35925 0.36037 0.36594 0.36994 Eigenvalues --- 0.41030 0.41431 0.42265 0.42345 0.42470 Eigenvalues --- 0.42904 0.43980 0.45381 0.46311 0.46612 Eigenvalues --- 0.46869 0.46950 0.47212 0.47322 0.47796 Eigenvalues --- 0.48091 0.48514 0.49423 0.50489 0.52477 Eigenvalues --- 0.53060 0.54246 0.54803 0.55965 0.59451 Eigenvalues --- 0.63947 0.67515 1.25929 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-9.47096780D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60107403D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 -0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86611 -0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 -0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 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3.14020 D85 0.00686 -0.00000 0.00000 0.00000 0.00000 0.00686 D86 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D87 -3.11517 0.00000 0.00000 0.00000 0.00000 -3.11517 D88 0.01639 0.00000 0.00000 0.00000 0.00000 0.01639 D89 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D90 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D91 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D94 0.00359 0.00000 0.00000 0.00000 0.00000 0.00359 D95 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D96 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13286 -0.00000 0.00000 -0.00000 -0.00000 -3.13286 D99 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.10344 0.00000 0.00000 0.00000 0.00000 -3.10343 D102 0.03222 0.00000 0.00000 0.00000 0.00000 0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 -0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.030995D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995619 7.983392 6.705349 2 9 0 -2.015821 10.796384 2.824370 3 9 0 2.461921 9.478504 0.052749 4 8 0 1.049063 8.394232 4.505522 5 7 0 1.083580 11.158342 5.096598 6 7 0 2.107075 10.873410 5.928121 7 7 0 2.704419 12.485608 4.457004 8 7 0 -0.529293 7.361546 6.476196 9 7 0 3.815242 4.266424 11.913515 10 6 0 3.051364 11.696197 5.506321 11 6 0 1.457778 12.111897 4.225242 12 6 0 -0.144642 10.403712 5.144057 13 6 0 -0.084434 9.167516 4.203925 14 6 0 -1.387740 8.321465 4.371862 15 6 0 -1.376293 7.099203 3.446650 16 6 0 -1.519537 7.873710 5.799364 17 6 0 -2.201483 7.296355 8.061292 18 6 0 -0.888085 7.035864 7.764223 19 6 0 3.016498 4.738412 11.211701 20 6 0 0.111993 6.451374 8.664038 21 6 0 -0.089766 6.418194 10.052229 22 6 0 0.857436 5.854180 10.892029 23 6 0 2.034938 5.317650 10.349717 24 6 0 2.252402 5.352658 8.964996 25 6 0 1.295646 5.915969 8.134336 26 6 0 0.061840 9.644872 2.768034 27 6 0 1.202558 9.324517 2.032183 28 6 0 1.349019 9.801981 0.737674 29 6 0 0.392154 10.601098 0.127937 30 6 0 -0.751293 10.927087 0.851524 31 6 0 -0.895473 10.448475 2.144773 32 1 0 4.023664 11.731610 5.978911 33 1 0 0.798731 12.498504 3.461024 34 1 0 0.851651 7.943409 5.351502 35 1 0 -2.242822 8.955942 4.124737 36 1 0 -2.739595 7.103868 8.978925 37 1 0 -0.985764 6.852634 10.484251 38 1 0 0.697634 5.833829 11.965116 39 1 0 3.164652 4.936619 8.549743 40 1 0 1.455229 5.938303 7.061677 41 1 0 1.971927 8.707473 2.479590 42 1 0 0.541103 10.957482 -0.885612 43 1 0 -1.532116 11.548535 0.425907 44 1 0 -0.974365 11.057405 4.872952 45 1 0 -0.277742 10.078345 6.177002 46 1 0 -0.497667 6.482881 3.650289 47 1 0 -2.273074 6.493705 3.600652 48 1 0 -1.346253 7.412243 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892333 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622497 4.241476 4.795727 0.000000 5 N 5.413709 3.860093 5.492002 2.826811 0.000000 6 N 5.915553 5.161150 6.049105 3.047868 1.349132 7 N 7.603646 5.272536 5.338440 4.413832 2.190396 8 N 2.553814 5.229122 7.395238 2.727858 4.349749 9 N 9.344982 12.619598 13.025937 8.920141 10.071290 10 C 7.196429 5.803352 5.916676 3.989208 2.080706 11 C 6.559590 3.969749 5.035153 3.750551 1.344824 12 C 4.052610 3.006068 5.794100 2.422947 1.442306 13 C 4.016748 2.878652 4.879846 1.404900 2.474774 14 C 2.853897 2.985707 5.900285 2.441551 3.831519 15 C 3.744746 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199870 7.172932 2.922787 4.249578 17 C 1.715008 6.301589 9.520812 4.941142 5.873329 18 C 2.541795 6.309948 8.755334 4.027014 5.291362 19 C 8.184293 11.505242 12.136649 7.887247 9.074478 20 C 3.980050 7.583431 9.425496 4.684662 5.985496 21 C 4.700578 8.667190 10.764117 5.997301 6.957300 22 C 6.075185 9.887776 11.541234 6.875759 7.859535 23 C 6.759742 10.151652 11.114071 6.677719 7.912903 24 C 6.290349 9.249820 9.823169 5.530471 7.073656 25 C 4.973046 7.935994 8.908642 4.401236 6.062614 26 C 5.254618 2.376096 3.627787 2.357450 2.959181 27 C 6.423533 3.626557 2.351142 2.646959 3.573192 28 C 7.602386 4.082313 1.346221 4.033411 4.572787 29 C 7.848041 3.620392 2.355802 4.946215 5.047394 30 C 6.926009 2.346963 3.614024 4.796700 4.630431 31 C 5.593397 1.355755 4.073021 3.684327 3.624062 32 H 7.990443 6.877583 6.529543 4.707146 3.122692 33 H 6.731193 3.350260 4.847983 4.242486 2.133606 34 H 4.078723 4.769513 5.746848 0.978721 3.233351 35 H 2.858691 2.264887 6.244098 3.361105 4.106097 36 H 2.451175 7.213673 10.600532 6.002526 6.791752 37 H 4.426989 8.676864 11.295927 6.500943 7.200563 38 H 6.776864 10.749094 12.581767 7.894600 8.699192 39 H 7.115726 9.692989 9.660303 5.725952 7.413832 40 H 4.911151 7.321469 7.916534 3.567981 5.590032 41 H 6.561848 4.514926 2.593094 2.248154 3.693866 42 H 8.886861 4.508634 2.599507 5.991043 6.010113 43 H 7.367732 2.559751 4.514045 5.766746 5.367445 44 H 4.110073 2.312888 6.126610 3.364782 2.072521 45 H 3.472007 3.844039 6.735877 2.718547 2.046183 46 H 4.221930 4.646854 5.538520 2.603279 5.143159 47 H 3.518576 4.379708 6.626976 3.932860 5.938334 48 H 4.645938 3.475778 4.927481 3.337078 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425383 6.386709 0.000000 9 N 9.077172 11.152958 7.617034 0.000000 10 C 1.321581 1.358163 5.705346 9.840588 0.000000 11 C 2.203459 1.321926 5.619705 11.234707 2.086501 12 C 2.430144 3.594924 3.343252 9.958543 3.466441 13 C 3.268889 4.341830 2.936434 9.933074 4.233639 14 C 4.598706 5.838930 2.467103 10.019527 5.690471 15 C 5.704050 6.832744 3.156641 10.327850 6.706620 16 C 4.708195 6.396354 1.304223 8.880047 5.965771 17 C 5.992446 7.999195 2.304994 7.760226 7.312926 18 C 5.202789 7.317342 1.376159 6.856217 6.506619 19 C 8.147483 10.283111 6.471358 1.163318 8.997964 20 C 5.569560 7.799474 2.454855 5.389542 6.791116 21 C 6.456263 8.713641 3.724394 4.831521 7.641289 22 C 7.169007 9.423202 4.867726 3.508992 8.243078 23 C 7.100859 9.303328 5.075132 2.592301 8.073257 24 C 6.302574 8.450165 4.238819 3.509436 7.269199 25 C 5.486531 7.659476 2.858237 4.832346 6.587871 26 C 3.959601 4.231504 4.394710 11.254135 4.543502 27 C 4.289003 4.257680 5.157695 11.403997 4.594843 28 C 5.353816 4.782507 6.512635 12.713145 5.406110 29 C 6.054522 5.257258 7.186387 13.811064 6.098988 30 C 5.826232 5.231674 6.663280 13.696179 6.059610 31 C 4.848667 4.738728 5.331458 12.483466 5.332386 32 H 2.100572 2.150610 6.330417 9.538972 1.081648 33 H 3.230984 2.150299 6.102725 12.178304 3.146632 34 H 3.239365 4.986426 1.873635 8.084746 4.352715 35 H 5.084337 6.086390 3.317777 10.925054 6.119329 36 H 6.856170 8.890905 3.348953 7.721969 8.166007 37 H 6.818403 9.037453 4.065939 5.637459 8.033573 38 H 7.989319 10.229619 5.828166 3.489829 9.034569 39 H 6.575474 8.599393 4.881096 3.491045 7.413983 40 H 5.105403 7.156256 2.511321 5.648467 6.174149 41 H 4.074545 4.326779 4.903110 10.588658 4.388480 42 H 6.991873 5.963107 8.262731 14.809048 6.906803 43 H 6.631278 5.922505 7.425801 14.614668 6.844026 44 H 3.262285 3.968152 4.053130 10.891616 4.125010 45 H 2.526148 4.200785 2.744776 9.134470 3.761676 46 H 5.590165 6.851049 2.959528 9.580959 6.574127 47 H 6.616995 7.836560 3.473135 10.541919 7.684213 48 H 6.029470 6.810231 4.157806 11.271593 6.880556 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810789 3.913813 2.553485 1.532994 0.000000 16 C 5.413363 2.953080 2.505770 1.501871 2.481056 17 C 7.162047 4.732497 4.781466 3.914705 4.691985 18 C 6.617671 4.331326 4.226762 3.662040 4.345549 19 C 10.276599 8.882834 8.851083 8.889262 9.228541 20 C 7.318167 5.298784 5.225765 4.916219 5.464047 21 C 8.292582 6.322778 6.462311 6.129743 6.764067 22 C 9.163268 7.398756 7.523035 7.323994 7.872312 23 C 9.165375 7.597204 7.555394 7.514811 7.903339 24 C 8.293612 6.771894 6.533126 6.569728 6.831544 25 C 7.327811 5.581759 5.284440 5.209911 5.523920 26 C 3.187211 2.502790 1.520213 2.534749 3.001529 27 C 3.555859 3.558562 2.529320 3.631784 3.688254 28 C 4.184576 4.691408 3.804238 4.784255 4.697966 29 C 4.495106 5.048621 4.346950 5.135724 5.138535 30 C 4.203064 4.366667 3.844396 4.425733 4.666691 31 C 3.554309 3.092159 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157677 6.595073 7.551893 33 H 1.080665 2.847929 3.525246 4.801868 5.820944 34 H 4.360291 2.662466 1.921360 2.473356 3.050390 35 H 4.864627 2.745435 2.170178 1.093068 2.158276 36 H 8.080581 5.685857 5.840304 4.953290 5.697778 37 H 8.532639 6.468023 6.753782 6.299234 7.052739 38 H 9.994879 8.253491 8.482994 8.258003 8.858138 39 H 8.549815 7.241494 6.880638 7.045292 7.165090 40 H 6.794014 5.116320 4.578769 4.582252 4.736414 41 H 3.860279 3.802167 2.722792 3.875185 3.838271 42 H 5.319192 6.093752 5.431267 6.189512 6.109928 43 H 4.867421 5.049419 4.694513 5.099548 5.380123 44 H 2.728882 1.090528 2.193458 2.812000 4.226494 45 H 3.310095 1.091126 2.181745 2.752681 4.187711 46 H 5.986665 4.210569 2.772101 2.166400 1.092386 47 H 6.772994 4.711738 3.507613 2.172392 1.092959 48 H 5.769033 4.233667 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032218 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451261 2.424102 23 C 6.314543 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451290 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217454 5.715871 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752678 8.693908 29 C 6.577104 8.976993 8.524247 12.810469 9.495458 30 C 5.864677 8.201586 7.933835 12.642358 9.045034 31 C 4.513857 6.829840 6.574510 11.406906 7.713146 32 H 6.755940 7.922138 7.025856 8.792116 7.098731 33 H 5.677228 7.564793 7.155648 11.189750 8.006918 34 H 2.414119 4.133191 3.109911 7.021432 3.707581 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611602 2.942186 37 H 4.824488 2.746925 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409025 39 H 6.175170 5.882376 4.631258 2.673435 3.409732 40 H 3.766758 4.026795 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648541 6.840814 42 H 7.644919 10.048518 9.604234 13.825679 10.568111 43 H 6.509880 8.765168 8.638857 13.542563 9.826034 44 H 3.360263 5.081026 4.953755 9.799816 6.063665 45 H 2.558336 3.871795 3.485467 8.044570 4.414993 46 H 2.756293 4.798091 4.169254 8.518655 5.050778 47 H 2.703065 4.532844 4.421250 9.433382 5.597161 48 H 3.435157 5.726938 5.397136 10.189864 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968308 9.000089 8.949854 7.850095 6.650126 27 C 8.627743 9.521514 9.269801 8.058643 6.990217 28 C 10.014042 10.905856 10.628785 9.396882 8.355509 29 C 10.780562 11.773505 11.623182 10.445107 9.320362 30 C 10.267459 11.363720 11.377370 10.291981 9.074172 31 C 8.911800 10.034676 10.111072 9.076998 7.824287 32 H 7.857775 8.289024 8.012357 7.262582 6.775664 33 H 9.011303 9.968466 10.027311 9.136190 8.088048 34 H 5.030843 5.921348 5.768617 4.661699 3.471572 35 H 6.797866 8.064042 8.383722 7.524547 6.151347 36 H 2.940021 4.261493 5.278808 5.290271 4.290408 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175344 8.952793 8.569351 7.307116 6.342397 42 H 11.859153 12.839649 12.659853 11.461984 10.360774 43 H 11.003038 12.152174 12.248666 11.208367 9.957002 44 H 7.009259 8.164455 8.485025 7.726641 6.497995 45 H 5.333800 6.431460 6.739753 6.042074 4.861284 46 H 6.415248 7.394212 7.256321 6.089860 4.862513 47 H 6.811415 7.960733 8.092710 7.110422 5.798605 48 H 7.818390 8.910808 8.889412 7.764958 6.488748 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510014 5.415662 6.192557 6.978526 7.052487 33 H 3.027616 3.504120 3.871781 3.856803 3.417809 34 H 3.192660 3.612267 4.998906 5.878782 5.632190 35 H 2.761654 4.047873 5.008922 5.062021 4.101707 36 H 7.271857 8.290300 9.587220 10.018906 9.199185 37 H 8.272489 9.073941 10.447278 11.099680 10.461624 38 H 9.975700 10.540541 11.925853 12.764756 12.310670 39 H 8.076091 8.098274 9.380655 10.521402 10.511085 40 H 5.840852 6.068450 7.411632 8.423095 8.265754 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976413 4.906600 4.958908 4.029719 45 H 3.453155 4.465319 5.684102 6.108455 5.413440 46 H 3.330106 3.685638 4.786439 5.491672 5.258173 47 H 4.009355 4.749064 5.679866 6.002822 5.434004 48 H 2.665143 3.207545 3.967097 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367492 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428420 4.980540 4.932098 0.000000 35 H 2.821925 7.100081 4.716069 3.479359 0.000000 36 H 7.828973 8.726842 8.489351 5.173014 5.219205 37 H 9.082132 8.318466 9.186184 5.559766 6.815242 38 H 10.966863 9.037752 10.804984 6.943626 8.936745 39 H 9.374903 7.315667 9.416726 4.961805 8.060795 40 H 7.074135 6.428970 7.512118 2.703600 5.604225 41 H 3.371227 5.059672 4.087972 3.175955 4.531265 42 H 3.392061 7.736225 4.618914 6.934166 6.071244 43 H 2.137743 7.857229 3.942997 6.552919 4.572525 44 H 2.796423 5.163138 2.685922 3.641472 2.566118 45 H 4.096029 4.612443 3.793745 2.552436 3.055015 46 H 4.260372 7.308494 6.156638 2.616854 3.063772 47 H 4.433686 8.528814 6.746339 3.864067 2.517576 48 H 3.080086 7.765519 5.621147 3.718295 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324876 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304070 4.963808 4.307660 0.000000 40 H 4.757198 4.302146 4.962720 2.477870 0.000000 41 H 8.186046 8.732867 9.992841 7.244908 5.378736 42 H 11.087038 12.184207 13.835373 11.496074 9.443896 43 H 9.714277 11.113967 13.068396 11.479275 9.188708 44 H 5.967035 7.011912 8.965496 8.253137 6.074426 45 H 4.770640 5.427605 7.243586 6.627015 4.574471 46 H 5.814313 6.861341 8.425341 6.309371 3.968367 47 H 5.432841 7.012127 8.900831 7.515775 5.117363 48 H 6.732158 8.111853 9.907823 8.018685 5.635095 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464415 5.955476 4.508714 0.000000 45 H 4.539952 7.164071 6.067125 1.773242 0.000000 46 H 3.523953 6.455656 6.093240 4.759036 4.400002 47 H 4.917070 6.926144 6.014926 4.912510 4.844437 48 H 3.562908 5.188881 4.586888 4.420657 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970821072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426786520 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000025 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=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 979. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2727 2710. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 979. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2239 199. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000225 -0.000003006 -0.000001857 2 9 -0.000000520 -0.000001540 -0.000000884 3 9 0.000002130 0.000002687 0.000001323 4 8 0.000000689 0.000000738 0.000000441 5 7 -0.000002160 0.000000547 0.000000997 6 7 -0.000002309 0.000001491 0.000001361 7 7 -0.000002646 0.000002108 0.000002123 8 7 0.000000465 -0.000000860 -0.000000753 9 7 0.000000116 0.000001868 0.000001214 10 6 -0.000002687 0.000002437 0.000001806 11 6 -0.000002327 0.000001127 0.000001128 12 6 -0.000001366 -0.000000267 0.000000048 13 6 -0.000000021 -0.000000198 -0.000000093 14 6 0.000000839 -0.000001189 -0.000001006 15 6 0.000002247 -0.000001175 -0.000001213 16 6 0.000000383 -0.000001677 -0.000001098 17 6 -0.000000367 -0.000002608 -0.000001586 18 6 -0.000000038 -0.000001420 -0.000000835 19 6 -0.000000020 0.000001386 0.000000741 20 6 0.000000015 -0.000000700 -0.000000542 21 6 -0.000000710 -0.000001168 -0.000000495 22 6 -0.000000732 -0.000000445 -0.000000171 23 6 0.000000182 0.000000567 0.000000392 24 6 0.000000789 0.000001045 0.000000615 25 6 0.000000778 0.000000409 0.000000081 26 6 0.000000536 0.000000181 -0.000000000 27 6 0.000001152 0.000001284 0.000000650 28 6 0.000001493 0.000001674 0.000000691 29 6 0.000001138 0.000000915 0.000000397 30 6 0.000000434 -0.000000161 -0.000000140 31 6 0.000000216 -0.000000478 -0.000000441 32 1 -0.000003038 0.000003019 0.000002543 33 1 -0.000002324 0.000000757 0.000000856 34 1 0.000000536 0.000000501 0.000000122 35 1 0.000000380 -0.000001956 -0.000001323 36 1 -0.000000746 -0.000003167 -0.000001930 37 1 -0.000001309 -0.000001976 -0.000000989 38 1 -0.000001267 -0.000000776 -0.000000250 39 1 0.000001356 0.000001906 0.000000935 40 1 0.000001334 0.000000679 0.000000191 41 1 0.000001474 0.000001876 0.000000927 42 1 0.000001393 0.000001224 0.000000507 43 1 0.000000183 -0.000000751 -0.000000509 44 1 -0.000001832 -0.000001014 -0.000000247 45 1 -0.000001696 -0.000000680 -0.000000108 46 1 0.000002731 -0.000000405 -0.000000780 47 1 0.000002745 -0.000001887 -0.000001746 48 1 0.000002606 -0.000000920 -0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003167 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000036 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 17 108 DE= 4.73D-11 DEPred=-3.03D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00237 0.00289 0.00347 0.00458 0.00756 Eigenvalues --- 0.00885 0.00968 0.01500 0.01618 0.01655 Eigenvalues --- 0.01814 0.01900 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02159 0.02171 0.02181 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02243 0.02290 0.02304 0.02445 Eigenvalues --- 0.02493 0.02588 0.03230 0.03590 0.04699 Eigenvalues --- 0.04829 0.04896 0.05235 0.05545 0.05576 Eigenvalues --- 0.05640 0.06069 0.06476 0.06744 0.07314 Eigenvalues --- 0.07413 0.08458 0.08512 0.09386 0.12738 Eigenvalues --- 0.15314 0.15649 0.15823 0.15900 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16017 Eigenvalues --- 0.16038 0.16102 0.16158 0.17193 0.18440 Eigenvalues --- 0.19408 0.20616 0.21246 0.22012 0.22093 Eigenvalues --- 0.22657 0.22979 0.23467 0.23725 0.24004 Eigenvalues --- 0.24412 0.24752 0.24916 0.24967 0.25072 Eigenvalues --- 0.25246 0.25551 0.25790 0.25935 0.27613 Eigenvalues --- 0.28290 0.29598 0.29823 0.30273 0.30647 Eigenvalues --- 0.31817 0.33592 0.34394 0.34468 0.34576 Eigenvalues --- 0.34619 0.34765 0.34951 0.34996 0.35303 Eigenvalues --- 0.35365 0.35387 0.35406 0.35430 0.35454 Eigenvalues --- 0.35674 0.35926 0.36052 0.36608 0.36989 Eigenvalues --- 0.41019 0.41452 0.42245 0.42368 0.42519 Eigenvalues --- 0.42883 0.44077 0.45379 0.46306 0.46631 Eigenvalues --- 0.46871 0.46940 0.47219 0.47336 0.47802 Eigenvalues --- 0.48098 0.48526 0.49415 0.50435 0.52391 Eigenvalues --- 0.53135 0.54210 0.54731 0.55993 0.59398 Eigenvalues --- 0.64076 0.67567 1.25945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-2.60142935D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37070785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 0.00000 0.00000 0.00000 0.00000 1.90214 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 -0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 -0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 -0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10193 0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 -0.00000 0.00000 -0.00000 -0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 -0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00001 -0.00001 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06121 -0.00000 0.00000 -0.00000 -0.00000 3.06121 D10 -0.01017 0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05365 0.00000 0.00000 0.00000 0.00000 -3.05365 D13 0.09598 0.00000 0.00000 0.00000 0.00000 0.09598 D14 -1.55612 -0.00000 0.00000 -0.00002 -0.00002 -1.55614 D15 2.58756 -0.00000 0.00000 -0.00002 -0.00002 2.58754 D16 0.53857 -0.00000 0.00000 -0.00002 -0.00002 0.53855 D17 1.47769 -0.00000 0.00000 -0.00002 -0.00002 1.47768 D18 -0.66181 -0.00000 0.00000 -0.00002 -0.00002 -0.66183 D19 -2.71080 -0.00000 0.00000 -0.00002 -0.00002 -2.71083 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00877 D27 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 -0.00000 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-0.00000 -0.00000 0.00017 D121 3.13084 0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000024 0.000004 NO Predicted change in Energy=-1.125825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995623 7.983383 6.705345 2 9 0 -2.015821 10.796396 2.824373 3 9 0 2.461901 9.478486 0.052734 4 8 0 1.049061 8.394236 4.505518 5 7 0 1.083590 11.158335 5.096603 6 7 0 2.107068 10.873406 5.928146 7 7 0 2.704452 12.485576 4.457014 8 7 0 -0.529293 7.361554 6.476197 9 7 0 3.815250 4.266445 11.913519 10 6 0 3.051373 11.696177 5.506349 11 6 0 1.457811 12.111874 4.225239 12 6 0 -0.144640 10.403717 5.144055 13 6 0 -0.084437 9.167520 4.203923 14 6 0 -1.387743 8.321472 4.371863 15 6 0 -1.376303 7.099210 3.446649 16 6 0 -1.519539 7.873714 5.799364 17 6 0 -2.201487 7.296344 8.061287 18 6 0 -0.888086 7.035864 7.764222 19 6 0 3.016505 4.738430 11.211703 20 6 0 0.111994 6.451377 8.664037 21 6 0 -0.089781 6.418166 10.052225 22 6 0 0.857423 5.854157 10.892026 23 6 0 2.034944 5.317662 10.349718 24 6 0 2.252424 5.352702 8.965001 25 6 0 1.295665 5.916008 8.134339 26 6 0 0.061835 9.644874 2.768031 27 6 0 1.202547 9.324511 2.032175 28 6 0 1.349005 9.801971 0.737664 29 6 0 0.392142 10.601092 0.127929 30 6 0 -0.751300 10.927089 0.851521 31 6 0 -0.895477 10.448481 2.144772 32 1 0 4.023666 11.731587 5.978953 33 1 0 0.798780 12.498476 3.461005 34 1 0 0.851648 7.943415 5.351499 35 1 0 -2.242825 8.955951 4.124741 36 1 0 -2.739602 7.103852 8.978918 37 1 0 -0.985794 6.852577 10.484245 38 1 0 0.697608 5.833781 11.965111 39 1 0 3.164688 4.936692 8.549751 40 1 0 1.455261 5.938365 7.061683 41 1 0 1.971915 8.707464 2.479579 42 1 0 0.541088 10.957473 -0.885621 43 1 0 -1.532122 11.548540 0.425907 44 1 0 -0.974357 11.057417 4.872950 45 1 0 -0.277745 10.078348 6.176999 46 1 0 -0.497676 6.482887 3.650284 47 1 0 -2.273083 6.493714 3.600655 48 1 0 -1.346266 7.412251 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892341 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622500 4.241476 4.795727 0.000000 5 N 5.413718 3.860100 5.492016 2.826803 0.000000 6 N 5.915550 5.161158 6.049146 3.047874 1.349132 7 N 7.603656 5.272553 5.338455 4.413812 2.190396 8 N 2.553814 5.229122 7.395236 2.727857 4.349737 9 N 9.344982 12.619597 13.025941 8.920142 10.071269 10 C 7.196429 5.803365 5.916717 3.989202 2.080706 11 C 6.559606 3.969763 5.035149 3.750529 1.344824 12 C 4.052623 3.006067 5.794105 2.422945 1.442306 13 C 4.016753 2.878652 4.879846 1.404901 2.474774 14 C 2.853896 2.985709 5.900281 2.441551 3.831517 15 C 3.744738 3.803340 5.649019 2.946299 5.024929 16 C 1.735412 4.199873 7.172929 2.922787 4.249574 17 C 1.715008 6.301595 9.520811 4.941145 5.873334 18 C 2.541795 6.309952 8.755333 4.027016 5.291357 19 C 8.184294 11.505241 12.136652 7.887248 9.074459 20 C 3.980050 7.583433 9.425496 4.684663 5.985485 21 C 4.700577 8.667201 10.764129 5.997314 6.957312 22 C 6.075184 9.887785 11.541246 6.875770 7.859541 23 C 6.759743 10.151652 11.114073 6.677720 7.912885 24 C 6.290351 9.249812 9.823160 5.530460 7.073616 25 C 4.973048 7.935985 8.908630 4.401224 6.062574 26 C 5.254622 2.376096 3.627787 2.357450 2.959188 27 C 6.423533 3.626557 2.351141 2.646960 3.573202 28 C 7.602386 4.082314 1.346221 4.033411 4.572801 29 C 7.848041 3.620392 2.355802 4.946215 5.047409 30 C 6.926012 2.346963 3.614025 4.796701 4.630444 31 C 5.593402 1.355755 4.073021 3.684327 3.624072 32 H 7.990438 6.877598 6.529598 4.707144 3.122692 33 H 6.731218 3.350276 4.847950 4.242456 2.133606 34 H 4.078724 4.769512 5.746848 0.978721 3.233338 35 H 2.858691 2.264889 6.244095 3.361105 4.106098 36 H 2.451174 7.213679 10.600532 6.002529 6.791759 37 H 4.426988 8.676884 11.295947 6.500964 7.200597 38 H 6.776863 10.749108 12.581785 7.894616 8.699210 39 H 7.115728 9.692974 9.660284 5.725933 7.413774 40 H 4.911155 7.321453 7.916511 3.567952 5.589970 41 H 6.561846 4.514926 2.593094 2.248155 3.693873 42 H 8.886861 4.508634 2.599507 5.991043 6.010129 43 H 7.367736 2.559751 4.514045 5.766747 5.367458 44 H 4.110094 2.312887 6.126612 3.364782 2.072522 45 H 3.472015 3.844034 6.735883 2.718547 2.046182 46 H 4.221923 4.646855 5.538508 2.603282 5.143156 47 H 3.518562 4.379711 6.626966 3.932861 5.938333 48 H 4.645930 3.475779 4.927472 3.337082 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425366 6.386689 0.000000 9 N 9.077142 11.152912 7.617035 0.000000 10 C 1.321581 1.358163 5.705325 9.840542 0.000000 11 C 2.203459 1.321926 5.619691 11.234675 2.086501 12 C 2.430143 3.594925 3.343249 9.958538 3.466440 13 C 3.268897 4.341825 2.936433 9.933075 4.233642 14 C 4.598706 5.838927 2.467103 10.019529 5.690470 15 C 5.704056 6.832739 3.156645 10.327858 6.706622 16 C 4.708186 6.396348 1.304223 8.880048 5.965762 17 C 5.992438 7.999196 2.304994 7.760226 7.312919 18 C 5.202774 7.317329 1.376160 6.856218 6.506600 19 C 8.147453 10.283067 6.471359 1.163318 8.997919 20 C 5.569539 7.799450 2.454856 5.389543 6.791087 21 C 6.456264 8.713644 3.724397 4.831520 7.641286 22 C 7.169002 9.423195 4.867728 3.508991 8.243066 23 C 7.100831 9.303289 5.075133 2.592300 8.073216 24 C 6.302522 8.450098 4.238818 3.509436 7.269131 25 C 5.486480 7.659414 2.858235 4.832346 6.587807 26 C 3.959621 4.231510 4.394710 11.254136 4.543519 27 C 4.289035 4.257686 5.157693 11.404000 4.594871 28 C 5.353852 4.782524 6.512633 12.713149 5.406147 29 C 6.054555 5.257284 7.186386 13.811066 6.099026 30 C 5.826257 5.231700 6.663280 13.696180 6.059640 31 C 4.848686 4.738745 5.331458 12.483466 5.332407 32 H 2.100572 2.150610 6.330393 9.538913 1.081648 33 H 3.230984 2.150300 6.102714 12.178276 3.146632 34 H 3.239359 4.986402 1.873634 8.084748 4.352699 35 H 5.084336 6.086395 3.317776 10.925054 6.119331 36 H 6.856162 8.890910 3.348954 7.721972 8.166001 37 H 6.818424 9.037484 4.065945 5.637458 8.033594 38 H 7.989327 10.229629 5.828169 3.489828 9.034573 39 H 6.575405 8.599300 4.881094 3.491046 7.413891 40 H 5.105330 7.156168 2.511317 5.648467 6.174062 41 H 4.074577 4.326776 4.903108 10.588661 4.388504 42 H 6.991908 5.963137 8.262730 14.809051 6.906844 43 H 6.631301 5.922535 7.425801 14.614668 6.844057 44 H 3.262281 3.968157 4.053132 10.891613 4.125010 45 H 2.526140 4.200785 2.744771 9.134467 3.761671 46 H 5.590171 6.851037 2.959534 9.580971 6.574125 47 H 6.616996 7.836556 3.473138 10.541927 7.684213 48 H 6.029482 6.810232 4.157810 11.271603 6.880565 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323883 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810782 3.913814 2.553485 1.532995 0.000000 16 C 5.413361 2.953082 2.505770 1.501871 2.481056 17 C 7.162056 4.732508 4.781471 3.914705 4.691979 18 C 6.617666 4.331330 4.226765 3.662041 4.345549 19 C 10.276570 8.882830 8.851083 8.889264 9.228548 20 C 7.318153 5.298785 5.225767 4.916220 5.464050 21 C 8.292594 6.322797 6.462323 6.129747 6.764066 22 C 9.163271 7.398770 7.523045 7.323998 7.872314 23 C 9.165350 7.597201 7.555395 7.514813 7.903346 24 C 8.293560 6.771875 6.533117 6.569728 6.831555 25 C 7.327763 5.581739 5.284429 5.209910 5.523931 26 C 3.187208 2.502792 1.520213 2.534748 3.001527 27 C 3.555851 3.558566 2.529320 3.631781 3.688247 28 C 4.184575 4.691412 3.804238 4.784252 4.697959 29 C 4.495115 5.048624 4.346950 5.135721 5.138529 30 C 4.203077 4.366669 3.844396 4.425732 4.666688 31 C 3.554318 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157682 6.595072 7.551896 33 H 1.080665 2.847931 3.525232 4.801865 5.820933 34 H 4.360268 2.662463 1.921359 2.473356 3.050393 35 H 4.864632 2.745434 2.170177 1.093068 2.158276 36 H 8.080595 5.685870 5.840309 4.953290 5.697772 37 H 8.532677 6.468058 6.753804 6.299241 7.052736 38 H 9.994897 8.253514 8.483010 8.258009 8.858137 39 H 8.549741 7.241462 6.880621 7.045290 7.165104 40 H 6.793941 5.116283 4.578745 4.582248 4.736431 41 H 3.860264 3.802172 2.722792 3.875181 3.838264 42 H 5.319202 6.093756 5.431267 6.189509 6.109922 43 H 4.867439 5.049421 4.694513 5.099547 5.380121 44 H 2.728891 1.090528 2.193459 2.812005 4.226499 45 H 3.310098 1.091126 2.181744 2.752677 4.187708 46 H 5.986651 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769028 4.233669 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716955 3.032216 2.500760 3.716842 1.403169 22 C 5.971915 4.410206 3.771789 2.451260 2.424102 23 C 6.314545 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942850 3.760014 2.451290 2.424686 25 C 4.148505 3.760417 2.481901 3.717278 1.402952 26 C 3.850549 6.217458 5.715873 10.202886 6.705507 27 C 4.868909 7.214645 6.516518 10.420476 7.309295 28 C 6.129235 8.515844 7.875813 11.752681 8.693909 29 C 6.577103 8.976995 8.524248 12.810470 9.495459 30 C 5.864677 8.201589 7.933837 12.642359 9.045036 31 C 4.513858 6.829844 6.574513 11.406907 7.713148 32 H 6.755927 7.922122 7.025831 8.792059 7.098695 33 H 5.677230 7.564811 7.155649 11.189725 8.006910 34 H 2.414119 4.133193 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611605 2.942188 37 H 4.824492 2.746919 2.727942 4.584453 2.163160 38 H 6.862470 5.077763 4.648322 2.672957 3.409026 39 H 6.175169 5.882380 4.631259 2.673436 3.409732 40 H 3.766757 4.026801 2.681295 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648543 6.840815 42 H 7.644918 10.048519 9.604235 13.825681 10.568112 43 H 6.509880 8.765172 8.638859 13.542563 9.826036 44 H 3.360272 5.081044 4.953764 9.799815 6.063670 45 H 2.558334 3.871804 3.485470 8.044567 4.414994 46 H 2.756293 4.798086 4.169255 8.518666 5.050783 47 H 2.703063 4.532833 4.421247 9.433389 5.597162 48 H 3.435157 5.726933 5.397137 10.189873 6.503154 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968320 9.000100 8.949855 7.850086 6.650116 27 C 8.627755 9.521525 9.269803 8.058634 6.990205 28 C 10.014055 10.905868 10.628787 9.396873 8.355498 29 C 10.780574 11.773515 11.623184 10.445098 9.320352 30 C 10.267471 11.363731 11.377371 10.291972 9.074163 31 C 8.911812 10.034686 10.111073 9.076990 7.824278 32 H 7.857763 8.289003 8.012305 7.262503 6.775592 33 H 9.011320 9.968475 10.027290 9.136144 8.088005 34 H 5.030855 5.921357 5.768619 4.661690 3.471560 35 H 6.797869 8.064045 8.383722 7.524545 6.151345 36 H 2.940017 4.261491 5.278811 5.290277 4.290415 37 H 1.085446 2.135551 3.391005 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175356 8.952805 8.569353 7.307106 6.342385 42 H 11.859165 12.839660 12.659855 11.461975 10.360764 43 H 11.003049 12.152184 12.248667 11.208359 9.956994 44 H 7.009281 8.164472 8.485026 7.726626 6.497980 45 H 5.333821 6.431476 6.739751 6.042055 4.861263 46 H 6.415249 7.394216 7.256331 6.089875 4.862527 47 H 6.811408 7.960728 8.092716 7.110438 5.798620 48 H 7.818391 8.910811 8.889419 7.764969 6.488758 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510036 5.415698 6.192604 6.978572 7.052523 33 H 3.027597 3.504088 3.871753 3.856788 3.417808 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761654 4.047870 5.008919 5.062019 4.101706 36 H 7.271861 8.290302 9.587221 10.018907 9.199188 37 H 8.272510 9.073962 10.447299 11.099701 10.461645 38 H 9.975716 10.540558 11.925871 12.764773 12.310686 39 H 8.076073 8.098256 9.380636 10.521384 10.511068 40 H 5.840830 6.068426 7.411609 8.423075 8.265736 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976415 4.906602 4.958908 4.029719 45 H 3.453155 4.465322 5.684106 6.108458 5.413440 46 H 3.330103 3.685630 4.786429 5.491664 5.258168 47 H 4.009353 4.749058 5.679859 6.002816 5.434001 48 H 2.665142 3.207539 3.967089 4.283920 3.886528 31 32 33 34 35 31 C 0.000000 32 H 6.367517 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428419 4.980526 4.932072 0.000000 35 H 2.821926 7.100082 4.716077 3.479357 0.000000 36 H 7.828977 8.726827 8.489374 5.173017 5.219205 37 H 9.082152 8.318479 9.186228 5.559785 6.815248 38 H 10.966878 9.037747 10.805008 6.943640 8.936750 39 H 9.374887 7.315562 9.416657 4.961789 8.060791 40 H 7.074116 6.428875 7.512050 2.703572 5.604221 41 H 3.371227 5.059705 4.087935 3.175955 4.531262 42 H 3.392060 7.736277 4.618902 6.934166 6.071242 43 H 2.137743 7.857265 3.943007 6.552919 4.572525 44 H 2.796423 5.163136 2.685936 3.641471 2.566123 45 H 4.096028 4.612435 3.793751 2.552434 3.055009 46 H 4.260369 7.308494 6.156617 2.616860 3.063773 47 H 4.433686 8.528814 6.746333 3.864070 2.517577 48 H 3.080084 7.765532 5.621135 3.718299 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324863 0.000000 38 H 4.727032 2.462671 0.000000 39 H 6.304078 4.963808 4.307660 0.000000 40 H 4.757207 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732888 9.992858 7.244888 5.378709 42 H 11.087039 12.184228 13.835390 11.496057 9.443876 43 H 9.714281 11.113988 13.068412 11.479259 9.188691 44 H 5.967054 7.011950 8.965522 8.253110 6.074396 45 H 4.770651 5.427643 7.243611 6.626985 4.574433 46 H 5.814307 6.861338 8.425342 6.309390 3.968389 47 H 5.432828 7.012112 8.900822 7.515798 5.117389 48 H 6.732151 8.111852 9.907825 8.018699 5.635109 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955477 4.508714 0.000000 45 H 4.539957 7.164074 6.067124 1.773242 0.000000 46 H 3.523943 6.455647 6.093237 4.759040 4.400001 47 H 4.917063 6.926137 6.014924 4.912516 4.844432 48 H 3.562903 5.188873 4.586885 4.420661 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737623 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969714612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425680351 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000017 -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 375. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2646 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3455. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2392 71. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000249 -0.000003040 -0.000001906 2 9 -0.000000390 -0.000001589 -0.000000953 3 9 0.000002240 0.000002682 0.000001240 4 8 0.000000626 0.000000790 0.000000202 5 7 -0.000001967 0.000001043 0.000000681 6 7 -0.000002087 0.000001350 0.000001345 7 7 -0.000002970 0.000002252 0.000001749 8 7 0.000000259 -0.000000903 -0.000000613 9 7 0.000000046 0.000001908 0.000001137 10 6 -0.000002707 0.000002091 0.000002263 11 6 -0.000002562 0.000001049 0.000001272 12 6 -0.000001458 -0.000000509 -0.000000027 13 6 0.000000228 -0.000000036 -0.000000196 14 6 0.000000733 -0.000001340 -0.000000930 15 6 0.000002332 -0.000000999 -0.000001064 16 6 0.000000434 -0.000001695 -0.000001126 17 6 -0.000000385 -0.000002523 -0.000001654 18 6 0.000000122 -0.000001461 -0.000000891 19 6 0.000000260 0.000001225 0.000000977 20 6 0.000000012 -0.000000714 -0.000000416 21 6 -0.000000725 -0.000001077 -0.000000735 22 6 -0.000000607 -0.000000482 -0.000000167 23 6 -0.000000117 0.000000710 0.000000413 24 6 0.000000742 0.000001058 0.000000415 25 6 0.000000709 0.000000362 0.000000115 26 6 0.000000484 0.000000227 0.000000079 27 6 0.000001263 0.000001303 0.000000565 28 6 0.000001297 0.000001649 0.000000961 29 6 0.000001206 0.000000947 0.000000286 30 6 0.000000530 -0.000000173 -0.000000206 31 6 0.000000027 -0.000000484 -0.000000214 32 1 -0.000002922 0.000003076 0.000002544 33 1 -0.000002217 0.000000721 0.000000986 34 1 0.000000595 0.000000351 0.000000318 35 1 0.000000331 -0.000001955 -0.000001342 36 1 -0.000000672 -0.000003202 -0.000001867 37 1 -0.000001321 -0.000001930 -0.000000985 38 1 -0.000001246 -0.000000761 -0.000000242 39 1 0.000001364 0.000001863 0.000000959 40 1 0.000001310 0.000000682 0.000000180 41 1 0.000001448 0.000001888 0.000000912 42 1 0.000001372 0.000001227 0.000000533 43 1 0.000000152 -0.000000746 -0.000000518 44 1 -0.000001840 -0.000001000 -0.000000365 45 1 -0.000001709 -0.000000572 -0.000000037 46 1 0.000002707 -0.000000408 -0.000000800 47 1 0.000002717 -0.000001936 -0.000001769 48 1 0.000002609 -0.000000922 -0.000001109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003202 RMS 0.000001354 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 0.000000052 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 17 109 DE= -3.87D-11 DEPred=-1.13D-11 R= 3.43D+00 Trust test= 3.43D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00261 0.00294 0.00351 0.00487 0.00692 Eigenvalues --- 0.00889 0.00967 0.01495 0.01621 0.01655 Eigenvalues --- 0.01814 0.01901 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02157 0.02170 0.02181 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02288 0.02305 0.02442 Eigenvalues --- 0.02492 0.02606 0.03229 0.03592 0.04700 Eigenvalues --- 0.04833 0.04910 0.05233 0.05541 0.05565 Eigenvalues --- 0.05640 0.06071 0.06481 0.06722 0.07235 Eigenvalues --- 0.07407 0.08429 0.08512 0.09377 0.12717 Eigenvalues --- 0.15253 0.15654 0.15812 0.15902 0.15988 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16017 Eigenvalues --- 0.16035 0.16108 0.16151 0.17141 0.18435 Eigenvalues --- 0.19381 0.20683 0.21166 0.22007 0.22122 Eigenvalues --- 0.22692 0.22977 0.23454 0.23734 0.23990 Eigenvalues --- 0.24425 0.24759 0.24915 0.24964 0.25072 Eigenvalues --- 0.25227 0.25544 0.25773 0.25935 0.27576 Eigenvalues --- 0.28301 0.29596 0.29820 0.30276 0.30648 Eigenvalues --- 0.31789 0.33592 0.34391 0.34469 0.34573 Eigenvalues --- 0.34623 0.34764 0.34947 0.34994 0.35303 Eigenvalues --- 0.35365 0.35388 0.35404 0.35430 0.35454 Eigenvalues --- 0.35674 0.35925 0.36045 0.36609 0.37004 Eigenvalues --- 0.41053 0.41458 0.42265 0.42349 0.42520 Eigenvalues --- 0.42889 0.44021 0.45382 0.46288 0.46620 Eigenvalues --- 0.46870 0.46957 0.47222 0.47328 0.47802 Eigenvalues --- 0.48085 0.48525 0.49415 0.50499 0.52502 Eigenvalues --- 0.53122 0.54250 0.54808 0.55973 0.59455 Eigenvalues --- 0.63957 0.67503 1.25940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-3.69964633D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60961441D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 -0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 -0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 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 0.000023 0.000004 NO Predicted change in Energy=-1.182632D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983393 6.705349 2 9 0 -2.015820 10.796385 2.824371 3 9 0 2.461919 9.478502 0.052748 4 8 0 1.049064 8.394233 4.505522 5 7 0 1.083581 11.158342 5.096597 6 7 0 2.107075 10.873412 5.928121 7 7 0 2.704420 12.485607 4.457003 8 7 0 -0.529293 7.361546 6.476196 9 7 0 3.815242 4.266423 11.913516 10 6 0 3.051365 11.696198 5.506321 11 6 0 1.457779 12.111896 4.225241 12 6 0 -0.144642 10.403713 5.144057 13 6 0 -0.084434 9.167516 4.203925 14 6 0 -1.387740 8.321465 4.371863 15 6 0 -1.376294 7.099203 3.446651 16 6 0 -1.519537 7.873710 5.799364 17 6 0 -2.201483 7.296355 8.061292 18 6 0 -0.888085 7.035864 7.764224 19 6 0 3.016498 4.738412 11.211702 20 6 0 0.111993 6.451374 8.664038 21 6 0 -0.089768 6.418191 10.052229 22 6 0 0.857434 5.854177 10.892029 23 6 0 2.034938 5.317649 10.349718 24 6 0 2.252404 5.352661 8.964997 25 6 0 1.295647 5.915972 8.134336 26 6 0 0.061840 9.644872 2.768034 27 6 0 1.202557 9.324516 2.032183 28 6 0 1.349018 9.801979 0.737674 29 6 0 0.392154 10.601097 0.127936 30 6 0 -0.751293 10.927087 0.851524 31 6 0 -0.895473 10.448475 2.144774 32 1 0 4.023665 11.731611 5.978911 33 1 0 0.798733 12.498502 3.461023 34 1 0 0.851651 7.943410 5.351502 35 1 0 -2.242822 8.955943 4.124737 36 1 0 -2.739595 7.103868 8.978925 37 1 0 -0.985767 6.852628 10.484251 38 1 0 0.697631 5.833824 11.965116 39 1 0 3.164655 4.936624 8.549744 40 1 0 1.455232 5.938308 7.061678 41 1 0 1.971927 8.707472 2.479589 42 1 0 0.541102 10.957481 -0.885613 43 1 0 -1.532116 11.548535 0.425908 44 1 0 -0.974364 11.057406 4.872953 45 1 0 -0.277741 10.078346 6.177002 46 1 0 -0.497667 6.482881 3.650289 47 1 0 -2.273074 6.493706 3.600653 48 1 0 -1.346254 7.412243 2.399758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892333 0.000000 3 F 8.733680 5.428523 0.000000 4 O 4.622498 4.241476 4.795727 0.000000 5 N 5.413710 3.860092 5.492003 2.826811 0.000000 6 N 5.915553 5.161149 6.049108 3.047869 1.349132 7 N 7.603647 5.272535 5.338441 4.413831 2.190396 8 N 2.553814 5.229122 7.395238 2.727858 4.349749 9 N 9.344982 12.619598 13.025938 8.920142 10.071291 10 C 7.196429 5.803351 5.916679 3.989208 2.080706 11 C 6.559590 3.969748 5.035153 3.750550 1.344824 12 C 4.052611 3.006068 5.794100 2.422947 1.442306 13 C 4.016748 2.878652 4.879846 1.404900 2.474774 14 C 2.853897 2.985707 5.900285 2.441551 3.831519 15 C 3.744745 3.803338 5.649028 2.946297 5.024929 16 C 1.735412 4.199870 7.172932 2.922787 4.249578 17 C 1.715008 6.301589 9.520812 4.941143 5.873330 18 C 2.541795 6.309949 8.755334 4.027015 5.291363 19 C 8.184293 11.505242 12.136650 7.887248 9.074479 20 C 3.980050 7.583432 9.425496 4.684662 5.985496 21 C 4.700578 8.667191 10.764118 5.997303 6.957303 22 C 6.075184 9.887777 11.541236 6.875761 7.859538 23 C 6.759742 10.151652 11.114072 6.677720 7.912904 24 C 6.290349 9.249819 9.823169 5.530470 7.073655 25 C 4.973047 7.935993 8.908641 4.401236 6.062613 26 C 5.254618 2.376096 3.627787 2.357450 2.959181 27 C 6.423533 3.626557 2.351142 2.646959 3.573193 28 C 7.602386 4.082313 1.346221 4.033411 4.572788 29 C 7.848041 3.620392 2.355802 4.946215 5.047394 30 C 6.926009 2.346963 3.614025 4.796700 4.630431 31 C 5.593397 1.355755 4.073021 3.684327 3.624062 32 H 7.990444 6.877583 6.529546 4.707146 3.122692 33 H 6.731194 3.350259 4.847982 4.242484 2.133606 34 H 4.078723 4.769513 5.746848 0.978721 3.233351 35 H 2.858691 2.264887 6.244098 3.361105 4.106097 36 H 2.451175 7.213673 10.600532 6.002526 6.791753 37 H 4.426989 8.676865 11.295929 6.500945 7.200568 38 H 6.776864 10.749096 12.581769 7.894602 8.699195 39 H 7.115726 9.692988 9.660302 5.725951 7.413829 40 H 4.911151 7.321467 7.916533 3.567979 5.590028 41 H 6.561848 4.514926 2.593094 2.248154 3.693867 42 H 8.886861 4.508634 2.599507 5.991043 6.010114 43 H 7.367731 2.559751 4.514045 5.766746 5.367445 44 H 4.110073 2.312888 6.126611 3.364782 2.072521 45 H 3.472007 3.844039 6.735877 2.718546 2.046183 46 H 4.221930 4.646854 5.538519 2.603279 5.143159 47 H 3.518576 4.379709 6.626975 3.932860 5.938334 48 H 4.645937 3.475778 4.927480 3.337078 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425384 6.386709 0.000000 9 N 9.077174 11.152959 7.617034 0.000000 10 C 1.321581 1.358163 5.705346 9.840589 0.000000 11 C 2.203459 1.321926 5.619705 11.234707 2.086501 12 C 2.430144 3.594924 3.343252 9.958543 3.466440 13 C 3.268890 4.341829 2.936434 9.933075 4.233639 14 C 4.598706 5.838930 2.467103 10.019527 5.690471 15 C 5.704051 6.832743 3.156641 10.327850 6.706620 16 C 4.708195 6.396354 1.304223 8.880047 5.965772 17 C 5.992447 7.999196 2.304994 7.760226 7.312927 18 C 5.202790 7.317343 1.376159 6.856217 6.506619 19 C 8.147484 10.283112 6.471358 1.163318 8.997964 20 C 5.569561 7.799474 2.454855 5.389542 6.791116 21 C 6.456266 8.713644 3.724394 4.831521 7.641292 22 C 7.169010 9.423205 4.867726 3.508992 8.243081 23 C 7.100860 9.303328 5.075132 2.592301 8.073258 24 C 6.302572 8.450163 4.238819 3.509436 7.269197 25 C 5.486530 7.659473 2.858237 4.832346 6.587869 26 C 3.959602 4.231504 4.394711 11.254136 4.543502 27 C 4.289005 4.257680 5.157695 11.403998 4.594845 28 C 5.353818 4.782508 6.512635 12.713147 5.406112 29 C 6.054524 5.257259 7.186387 13.811065 6.098990 30 C 5.826233 5.231675 6.663280 13.696180 6.059610 31 C 4.848668 4.738728 5.331458 12.483466 5.332386 32 H 2.100572 2.150610 6.330417 9.538973 1.081648 33 H 3.230984 2.150299 6.102725 12.178305 3.146632 34 H 3.239366 4.986426 1.873635 8.084747 4.352715 35 H 5.084337 6.086389 3.317777 10.925054 6.119329 36 H 6.856170 8.890906 3.348953 7.721969 8.166008 37 H 6.818408 9.037459 4.065940 5.637459 8.033578 38 H 7.989323 10.229623 5.828166 3.489829 9.034574 39 H 6.575471 8.599389 4.881096 3.491045 7.413979 40 H 5.105399 7.156251 2.511321 5.648467 6.174145 41 H 4.074547 4.326779 4.903110 10.588659 4.388482 42 H 6.991875 5.963108 8.262731 14.809049 6.906804 43 H 6.631279 5.922506 7.425801 14.614668 6.844027 44 H 3.262285 3.968152 4.053130 10.891616 4.125010 45 H 2.526147 4.200785 2.744776 9.134470 3.761676 46 H 5.590166 6.851049 2.959528 9.580960 6.574127 47 H 6.616996 7.836560 3.473135 10.541919 7.684214 48 H 6.029471 6.810231 4.157806 11.271593 6.880556 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810788 3.913814 2.553485 1.532995 0.000000 16 C 5.413363 2.953080 2.505770 1.501871 2.481056 17 C 7.162047 4.732498 4.781466 3.914705 4.691984 18 C 6.617672 4.331326 4.226763 3.662040 4.345549 19 C 10.276600 8.882835 8.851083 8.889262 9.228541 20 C 7.318168 5.298785 5.225765 4.916219 5.464047 21 C 8.292585 6.322781 6.462312 6.129743 6.764066 22 C 9.163271 7.398758 7.523036 7.323994 7.872312 23 C 9.165376 7.597205 7.555394 7.514811 7.903339 24 C 8.293610 6.771893 6.533126 6.569728 6.831544 25 C 7.327809 5.581758 5.284439 5.209911 5.523921 26 C 3.187210 2.502790 1.520213 2.534749 3.001529 27 C 3.555859 3.558563 2.529320 3.631784 3.688253 28 C 4.184576 4.691408 3.804238 4.784255 4.697965 29 C 4.495106 5.048621 4.346950 5.135723 5.138534 30 C 4.203063 4.366667 3.844396 4.425733 4.666691 31 C 3.554308 3.092159 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157677 6.595074 7.551893 33 H 1.080665 2.847929 3.525245 4.801867 5.820943 34 H 4.360291 2.662466 1.921360 2.473356 3.050390 35 H 4.864626 2.745434 2.170178 1.093068 2.158276 36 H 8.080582 5.685858 5.840304 4.953290 5.697778 37 H 8.532644 6.468027 6.753784 6.299234 7.052739 38 H 9.994883 8.253494 8.482996 8.258004 8.858137 39 H 8.549812 7.241492 6.880637 7.045292 7.165090 40 H 6.794010 5.116318 4.578767 4.582251 4.736415 41 H 3.860279 3.802168 2.722792 3.875185 3.838270 42 H 5.319192 6.093752 5.431267 6.189512 6.109928 43 H 4.867421 5.049419 4.694513 5.099547 5.380123 44 H 2.728883 1.090528 2.193458 2.812000 4.226494 45 H 3.310095 1.091126 2.181745 2.752681 4.187711 46 H 5.986664 4.210569 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769032 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032218 2.500760 3.716843 1.403169 22 C 5.971913 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451290 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217454 5.715871 10.202886 6.705506 27 C 4.868911 7.214644 6.516518 10.420475 7.309294 28 C 6.129236 8.515844 7.875813 11.752679 8.693908 29 C 6.577104 8.976993 8.524247 12.810469 9.495459 30 C 5.864676 8.201586 7.933835 12.642359 9.045035 31 C 4.513857 6.829840 6.574510 11.406907 7.713146 32 H 6.755940 7.922138 7.025857 8.792117 7.098731 33 H 5.677228 7.564794 7.155649 11.189750 8.006919 34 H 2.414119 4.133191 3.109911 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611602 2.942187 37 H 4.824488 2.746924 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409025 39 H 6.175170 5.882376 4.631258 2.673435 3.409732 40 H 3.766758 4.026796 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648542 6.840815 42 H 7.644919 10.048518 9.604235 13.825680 10.568111 43 H 6.509879 8.765168 8.638857 13.542563 9.826034 44 H 3.360263 5.081027 4.953755 9.799817 6.063665 45 H 2.558336 3.871796 3.485468 8.044570 4.414994 46 H 2.756293 4.798091 4.169254 8.518656 5.050778 47 H 2.703065 4.532843 4.421249 9.433381 5.597160 48 H 3.435157 5.726938 5.397136 10.189864 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968309 9.000091 8.949854 7.850095 6.650126 27 C 8.627745 9.521515 9.269802 8.058643 6.990216 28 C 10.014044 10.905858 10.628786 9.396882 8.355508 29 C 10.780563 11.773506 11.623183 10.445107 9.320362 30 C 10.267460 11.363722 11.377370 10.291980 9.074172 31 C 8.911802 10.034677 10.111073 9.076998 7.824286 32 H 7.857778 8.289027 8.012358 7.262580 6.775662 33 H 9.011306 9.968469 10.027311 9.136188 8.088046 34 H 5.030845 5.921349 5.768618 4.661698 3.471571 35 H 6.797866 8.064042 8.383722 7.524547 6.151347 36 H 2.940021 4.261493 5.278809 5.290272 4.290409 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175345 8.952795 8.569352 7.307115 6.342396 42 H 11.859154 12.839651 12.659854 11.461983 10.360774 43 H 11.003039 12.152175 12.248666 11.208367 9.957002 44 H 7.009260 8.164457 8.485026 7.726640 6.497993 45 H 5.333803 6.431462 6.739753 6.042073 4.861282 46 H 6.415248 7.394212 7.256321 6.089861 4.862514 47 H 6.811414 7.960731 8.092709 7.110422 5.798605 48 H 7.818390 8.910808 8.889412 7.764959 6.488749 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510015 5.415664 6.192559 6.978528 7.052488 33 H 3.027615 3.504118 3.871780 3.856802 3.417808 34 H 3.192660 3.612266 4.998906 5.878782 5.632190 35 H 2.761654 4.047872 5.008921 5.062020 4.101706 36 H 7.271857 8.290300 9.587220 10.018906 9.199185 37 H 8.272491 9.073944 10.447280 11.099682 10.461626 38 H 9.975702 10.540543 11.925855 12.764758 12.310672 39 H 8.076089 8.098273 9.380654 10.521400 10.511084 40 H 5.840850 6.068449 7.411630 8.423094 8.265753 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976414 4.906601 4.958908 4.029719 45 H 3.453155 4.465319 5.684102 6.108456 5.413440 46 H 3.330106 3.685637 4.786437 5.491671 5.258172 47 H 4.009355 4.749063 5.679866 6.002822 5.434004 48 H 2.665143 3.207544 3.967096 4.283926 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367493 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428420 4.980540 4.932097 0.000000 35 H 2.821925 7.100081 4.716068 3.479359 0.000000 36 H 7.828973 8.726842 8.489352 5.173015 5.219205 37 H 9.082134 8.318471 9.186189 5.559768 6.815243 38 H 10.966864 9.037756 10.804988 6.943628 8.936746 39 H 9.374902 7.315663 9.416723 4.961804 8.060795 40 H 7.074133 6.428965 7.512114 2.703598 5.604225 41 H 3.371227 5.059674 4.087971 3.175955 4.531264 42 H 3.392061 7.736227 4.618913 6.934166 6.071243 43 H 2.137743 7.857230 3.942996 6.552919 4.572524 44 H 2.796423 5.163138 2.685922 3.641471 2.566117 45 H 4.096029 4.612442 3.793745 2.552436 3.055015 46 H 4.260371 7.308494 6.156636 2.616854 3.063772 47 H 4.433686 8.528815 6.746338 3.864067 2.517577 48 H 3.080086 7.765520 5.621146 3.718295 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304071 4.963808 4.307660 0.000000 40 H 4.757199 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732869 9.992843 7.244907 5.378734 42 H 11.087038 12.184209 13.835375 11.496073 9.443895 43 H 9.714277 11.113969 13.068398 11.479274 9.188707 44 H 5.967036 7.011915 8.965498 8.253135 6.074423 45 H 4.770641 5.427609 7.243589 6.627012 4.574468 46 H 5.814313 6.861341 8.425341 6.309372 3.968368 47 H 5.432840 7.012125 8.900829 7.515776 5.117364 48 H 6.732157 8.111853 9.907823 8.018686 5.635096 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955477 4.508714 0.000000 45 H 4.539952 7.164071 6.067125 1.773242 0.000000 46 H 3.523951 6.455655 6.093239 4.759036 4.400001 47 H 4.917070 6.926143 6.014926 4.912510 4.844437 48 H 3.562908 5.188880 4.586888 4.420657 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970324111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426289579 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000014 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 3.11D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3502 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2371. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1151. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000269 -0.000003006 -0.000001880 2 9 -0.000000500 -0.000001540 -0.000000902 3 9 0.000002136 0.000002686 0.000001313 4 8 0.000000656 0.000000739 0.000000438 5 7 -0.000002089 0.000000601 0.000000965 6 7 -0.000002319 0.000001529 0.000001310 7 7 -0.000002671 0.000002214 0.000001980 8 7 0.000000393 -0.000000852 -0.000000698 9 7 0.000000058 0.000001909 0.000001155 10 6 -0.000002733 0.000002286 0.000001961 11 6 -0.000002351 0.000001067 0.000001197 12 6 -0.000001368 -0.000000304 0.000000049 13 6 0.000000016 -0.000000145 -0.000000127 14 6 0.000000793 -0.000001228 -0.000000997 15 6 0.000002285 -0.000001151 -0.000001195 16 6 0.000000489 -0.000001687 -0.000001082 17 6 -0.000000345 -0.000002612 -0.000001558 18 6 0.000000022 -0.000001413 -0.000000928 19 6 0.000000268 0.000001203 0.000001003 20 6 0.000000006 -0.000000712 -0.000000512 21 6 -0.000000718 -0.000001144 -0.000000584 22 6 -0.000000862 -0.000000387 -0.000000111 23 6 0.000000048 0.000000650 0.000000308 24 6 0.000000803 0.000001063 0.000000413 25 6 0.000000712 0.000000428 0.000000095 26 6 0.000000527 0.000000185 0.000000024 27 6 0.000001148 0.000001292 0.000000650 28 6 0.000001495 0.000001655 0.000000721 29 6 0.000001133 0.000000926 0.000000380 30 6 0.000000433 -0.000000154 -0.000000155 31 6 0.000000202 -0.000000494 -0.000000392 32 1 -0.000003014 0.000003044 0.000002533 33 1 -0.000002303 0.000000751 0.000000865 34 1 0.000000544 0.000000488 0.000000136 35 1 0.000000372 -0.000001962 -0.000001321 36 1 -0.000000742 -0.000003176 -0.000001923 37 1 -0.000001307 -0.000001986 -0.000000986 38 1 -0.000001253 -0.000000796 -0.000000223 39 1 0.000001391 0.000001897 0.000000953 40 1 0.000001340 0.000000688 0.000000203 41 1 0.000001475 0.000001875 0.000000918 42 1 0.000001391 0.000001224 0.000000508 43 1 0.000000184 -0.000000749 -0.000000514 44 1 -0.000001831 -0.000001012 -0.000000258 45 1 -0.000001698 -0.000000669 -0.000000107 46 1 0.000002715 -0.000000404 -0.000000786 47 1 0.000002732 -0.000001896 -0.000001748 48 1 0.000002604 -0.000000919 -0.000001092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003176 RMS 0.000001353 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 0.000000040 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 17 110 DE= 3.50D-11 DEPred=-1.18D-11 R=-2.96D+00 Trust test=-2.96D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00232 0.00287 0.00345 0.00449 0.00779 Eigenvalues --- 0.00885 0.00969 0.01495 0.01624 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02158 0.02170 0.02181 0.02194 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02237 0.02243 0.02290 0.02308 0.02446 Eigenvalues --- 0.02492 0.02585 0.03229 0.03589 0.04699 Eigenvalues --- 0.04831 0.04900 0.05235 0.05546 0.05580 Eigenvalues --- 0.05640 0.06076 0.06475 0.06751 0.07343 Eigenvalues --- 0.07423 0.08453 0.08528 0.09384 0.12739 Eigenvalues --- 0.15304 0.15674 0.15819 0.15906 0.15990 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16017 Eigenvalues --- 0.16038 0.16101 0.16164 0.17180 0.18426 Eigenvalues --- 0.19438 0.20588 0.21242 0.22016 0.22097 Eigenvalues --- 0.22649 0.22975 0.23470 0.23734 0.24006 Eigenvalues --- 0.24419 0.24753 0.24916 0.24966 0.25075 Eigenvalues --- 0.25237 0.25563 0.25788 0.25937 0.27651 Eigenvalues --- 0.28297 0.29600 0.29814 0.30272 0.30651 Eigenvalues --- 0.31811 0.33592 0.34400 0.34467 0.34584 Eigenvalues --- 0.34619 0.34767 0.34953 0.34999 0.35303 Eigenvalues --- 0.35365 0.35387 0.35404 0.35430 0.35454 Eigenvalues --- 0.35674 0.35926 0.36054 0.36613 0.36997 Eigenvalues --- 0.41289 0.41499 0.42274 0.42408 0.42496 Eigenvalues --- 0.42891 0.44120 0.45384 0.46214 0.46621 Eigenvalues --- 0.46869 0.46938 0.47232 0.47342 0.47803 Eigenvalues --- 0.48103 0.48573 0.49425 0.50570 0.52401 Eigenvalues --- 0.53160 0.54213 0.54748 0.55998 0.59459 Eigenvalues --- 0.64142 0.67567 1.26028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.63091519D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32413812D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 0.00000 0.00000 -0.00000 -0.00000 1.86611 A18 1.93464 0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.13811 D30 0.94240 -0.00000 0.00000 -0.00001 -0.00001 0.94239 D31 3.06482 -0.00000 0.00000 -0.00001 -0.00001 3.06481 D32 -1.10527 -0.00000 0.00000 -0.00001 -0.00001 -1.10529 D33 3.06357 -0.00000 0.00000 -0.00001 -0.00001 3.06356 D34 -1.09720 -0.00000 0.00000 -0.00001 -0.00001 -1.09721 D35 1.01589 -0.00000 0.00000 -0.00001 -0.00001 1.01588 D36 -1.12136 -0.00000 0.00000 -0.00001 -0.00001 -1.12137 D37 1.00106 -0.00000 0.00000 -0.00001 -0.00001 1.00105 D38 3.11415 -0.00000 0.00000 -0.00001 -0.00001 3.11414 D39 -1.03981 0.00000 0.00000 -0.00000 -0.00000 -1.03981 D40 1.07956 -0.00000 0.00000 -0.00000 -0.00000 1.07955 D41 -3.13750 0.00000 0.00000 -0.00000 -0.00000 -3.13750 D42 3.12906 0.00000 0.00000 -0.00000 -0.00000 3.12906 D43 -1.03476 -0.00000 0.00000 -0.00000 -0.00000 -1.03476 D44 1.03137 0.00000 0.00000 -0.00000 -0.00000 1.03137 D45 1.03306 -0.00000 0.00000 -0.00000 -0.00000 1.03306 D46 -3.13076 -0.00000 0.00000 -0.00000 -0.00000 -3.13077 D47 -1.06463 -0.00000 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0.00000 -0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 -0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.703582D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995624 7.983380 6.705344 2 9 0 -2.015820 10.796401 2.824375 3 9 0 2.461893 9.478479 0.052728 4 8 0 1.049060 8.394237 4.505517 5 7 0 1.083594 11.158332 5.096604 6 7 0 2.107067 10.873405 5.928155 7 7 0 2.704463 12.485566 4.457018 8 7 0 -0.529292 7.361557 6.476197 9 7 0 3.815252 4.266451 11.913522 10 6 0 3.051376 11.696172 5.506359 11 6 0 1.457822 12.111866 4.225238 12 6 0 -0.144638 10.403719 5.144054 13 6 0 -0.084437 9.167522 4.203922 14 6 0 -1.387743 8.321474 4.371863 15 6 0 -1.376305 7.099212 3.446649 16 6 0 -1.519538 7.873716 5.799364 17 6 0 -2.201488 7.296341 8.061285 18 6 0 -0.888086 7.035864 7.764221 19 6 0 3.016506 4.738434 11.211705 20 6 0 0.111995 6.451378 8.664037 21 6 0 -0.089787 6.418156 10.052224 22 6 0 0.857417 5.854149 10.892026 23 6 0 2.034945 5.317666 10.349719 24 6 0 2.252431 5.352717 8.965003 25 6 0 1.295671 5.916021 8.134341 26 6 0 0.061833 9.644875 2.768029 27 6 0 1.202543 9.324509 2.032171 28 6 0 1.348999 9.801967 0.737660 29 6 0 0.392136 10.601090 0.127926 30 6 0 -0.751304 10.927089 0.851520 31 6 0 -0.895478 10.448483 2.144772 32 1 0 4.023666 11.731582 5.978969 33 1 0 0.798796 12.498466 3.460998 34 1 0 0.851648 7.943418 5.351498 35 1 0 -2.242825 8.955954 4.124741 36 1 0 -2.739603 7.103846 8.978915 37 1 0 -0.985805 6.852557 10.484243 38 1 0 0.697598 5.833764 11.965109 39 1 0 3.164700 4.936715 8.549754 40 1 0 1.455272 5.938385 7.061685 41 1 0 1.971911 8.707461 2.479575 42 1 0 0.541080 10.957469 -0.885625 43 1 0 -1.532125 11.548542 0.425907 44 1 0 -0.974353 11.057421 4.872950 45 1 0 -0.277745 10.078349 6.176998 46 1 0 -0.497678 6.482888 3.650282 47 1 0 -2.273085 6.493717 3.600656 48 1 0 -1.346270 7.412253 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892343 0.000000 3 F 8.733677 5.428523 0.000000 4 O 4.622501 4.241476 4.795728 0.000000 5 N 5.413721 3.860102 5.492022 2.826800 0.000000 6 N 5.915549 5.161160 6.049162 3.047876 1.349132 7 N 7.603659 5.272559 5.338463 4.413806 2.190396 8 N 2.553814 5.229122 7.395235 2.727857 4.349733 9 N 9.344983 12.619597 13.025946 8.920145 10.071264 10 C 7.196429 5.803370 5.916734 3.989201 2.080706 11 C 6.559611 3.969767 5.035149 3.750521 1.344824 12 C 4.052626 3.006066 5.794107 2.422945 1.442306 13 C 4.016754 2.878651 4.879847 1.404901 2.474773 14 C 2.853896 2.985709 5.900279 2.441551 3.831517 15 C 3.744735 3.803341 5.649015 2.946300 5.024929 16 C 1.735412 4.199874 7.172927 2.922787 4.249573 17 C 1.715008 6.301596 9.520811 4.941147 5.873336 18 C 2.541795 6.309952 8.755333 4.027017 5.291356 19 C 8.184295 11.505241 12.136656 7.887250 9.074454 20 C 3.980050 7.583433 9.425498 4.684665 5.985482 21 C 4.700577 8.667204 10.764134 5.997319 6.957317 22 C 6.075184 9.887787 11.541252 6.875775 7.859544 23 C 6.759743 10.151652 11.114076 6.677722 7.912880 24 C 6.290352 9.249809 9.823158 5.530458 7.073603 25 C 4.973049 7.935982 8.908628 4.401220 6.062561 26 C 5.254622 2.376096 3.627787 2.357451 2.959191 27 C 6.423533 3.626557 2.351141 2.646960 3.573206 28 C 7.602385 4.082314 1.346220 4.033412 4.572807 29 C 7.848041 3.620392 2.355802 4.946215 5.047415 30 C 6.926012 2.346963 3.614025 4.796701 4.630449 31 C 5.593403 1.355756 4.073021 3.684327 3.624076 32 H 7.990436 6.877603 6.529620 4.707144 3.122692 33 H 6.731226 3.350281 4.847939 4.242445 2.133606 34 H 4.078725 4.769511 5.746849 0.978721 3.233334 35 H 2.858691 2.264890 6.244093 3.361104 4.106099 36 H 2.451174 7.213680 10.600531 6.002531 6.791762 37 H 4.426987 8.676889 11.295955 6.500971 7.200608 38 H 6.776862 10.749112 12.581793 7.894623 8.699217 39 H 7.115729 9.692970 9.660280 5.725927 7.413755 40 H 4.911157 7.321447 7.916504 3.567943 5.589949 41 H 6.561846 4.514926 2.593094 2.248155 3.693876 42 H 8.886860 4.508634 2.599507 5.991044 6.010136 43 H 7.367736 2.559751 4.514045 5.766747 5.367463 44 H 4.110100 2.312886 6.126613 3.364782 2.072523 45 H 3.472018 3.844032 6.735885 2.718547 2.046182 46 H 4.221920 4.646856 5.538504 2.603283 5.143155 47 H 3.518558 4.379713 6.626961 3.932862 5.938333 48 H 4.645928 3.475781 4.927467 3.337083 5.216353 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425361 6.386683 0.000000 9 N 9.077134 11.152899 7.617037 0.000000 10 C 1.321581 1.358163 5.705318 9.840529 0.000000 11 C 2.203459 1.321926 5.619686 11.234666 2.086501 12 C 2.430143 3.594925 3.343248 9.958538 3.466440 13 C 3.268900 4.341824 2.936433 9.933076 4.233643 14 C 4.598706 5.838927 2.467104 10.019531 5.690470 15 C 5.704058 6.832738 3.156646 10.327862 6.706623 16 C 4.708183 6.396346 1.304223 8.880049 5.965759 17 C 5.992435 7.999197 2.304994 7.760226 7.312916 18 C 5.202769 7.317325 1.376160 6.856219 6.506594 19 C 8.147445 10.283055 6.471360 1.163318 8.997906 20 C 5.569532 7.799443 2.454856 5.389543 6.791079 21 C 6.456265 8.713645 3.724398 4.831520 7.641285 22 C 7.169001 9.423194 4.867729 3.508992 8.243063 23 C 7.100822 9.303277 5.075133 2.592301 8.073203 24 C 6.302506 8.450077 4.238818 3.509437 7.269109 25 C 5.486463 7.659394 2.858235 4.832347 6.587787 26 C 3.959629 4.231513 4.394710 11.254138 4.543526 27 C 4.289047 4.257690 5.157693 11.404003 4.594882 28 C 5.353866 4.782532 6.512633 12.713152 5.406162 29 C 6.054568 5.257295 7.186386 13.811070 6.099041 30 C 5.826266 5.231710 6.663280 13.696183 6.059652 31 C 4.848692 4.738752 5.331458 12.483468 5.332415 32 H 2.100572 2.150610 6.330385 9.538896 1.081648 33 H 3.230983 2.150299 6.102710 12.178269 3.146632 34 H 3.239357 4.986394 1.873634 8.084750 4.352694 35 H 5.084336 6.086397 3.317776 10.925055 6.119332 36 H 6.856159 8.890912 3.348954 7.721972 8.165999 37 H 6.818432 9.037494 4.065946 5.637458 8.033602 38 H 7.989331 10.229634 5.828170 3.489828 9.034575 39 H 6.575383 8.599270 4.881093 3.491047 7.413862 40 H 5.105306 7.156140 2.511316 5.648468 6.174034 41 H 4.074591 4.326777 4.903107 10.588665 4.388515 42 H 6.991922 5.963149 8.262729 14.809054 6.906860 43 H 6.631309 5.922546 7.425801 14.614670 6.844068 44 H 3.262279 3.968159 4.053133 10.891613 4.125010 45 H 2.526136 4.200784 2.744769 9.134467 3.761669 46 H 5.590173 6.851034 2.959535 9.580975 6.574126 47 H 6.616997 7.836555 3.473139 10.541931 7.684213 48 H 6.029486 6.810232 4.157811 11.271607 6.880569 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323880 1.554238 0.000000 14 C 4.741921 2.545061 1.562885 0.000000 15 C 5.810780 3.913815 2.553485 1.532995 0.000000 16 C 5.413360 2.953082 2.505770 1.501871 2.481056 17 C 7.162059 4.732511 4.781472 3.914705 4.691978 18 C 6.617664 4.331331 4.226766 3.662041 4.345549 19 C 10.276562 8.882830 8.851085 8.889265 9.228552 20 C 7.318149 5.298786 5.225768 4.916221 5.464051 21 C 8.292599 6.322804 6.462328 6.129748 6.764066 22 C 9.163273 7.398775 7.523049 7.323999 7.872314 23 C 9.165342 7.597201 7.555396 7.514814 7.903348 24 C 8.293544 6.771869 6.533114 6.569728 6.831559 25 C 7.327747 5.581732 5.284425 5.209910 5.523934 26 C 3.187207 2.502792 1.520213 2.534747 3.001526 27 C 3.555849 3.558568 2.529321 3.631779 3.688244 28 C 4.184576 4.691414 3.804239 4.784250 4.697955 29 C 4.495119 5.048626 4.346950 5.135720 5.138526 30 C 4.203082 4.366670 3.844396 4.425731 4.666686 31 C 3.554322 3.092161 2.557097 3.118721 3.625422 32 H 3.131093 4.453657 5.157684 6.595072 7.551898 33 H 1.080665 2.847931 3.525227 4.801863 5.820928 34 H 4.360260 2.662461 1.921359 2.473355 3.050395 35 H 4.864634 2.745434 2.170177 1.093068 2.158276 36 H 8.080599 5.685874 5.840310 4.953289 5.697769 37 H 8.532689 6.468070 6.753811 6.299243 7.052734 38 H 9.994904 8.253523 8.483015 8.258011 8.858137 39 H 8.549717 7.241452 6.880616 7.045289 7.165110 40 H 6.793917 5.116270 4.578738 4.582248 4.736437 41 H 3.860259 3.802173 2.722792 3.875180 3.838260 42 H 5.319207 6.093757 5.431267 6.189508 6.109918 43 H 4.867446 5.049421 4.694513 5.099547 5.380120 44 H 2.728894 1.090528 2.193460 2.812007 4.226501 45 H 3.310099 1.091126 2.181743 2.752675 4.187708 46 H 5.986647 4.210570 2.772101 2.166400 1.092386 47 H 6.772988 4.711738 3.507612 2.172392 1.092959 48 H 5.769027 4.233669 2.815707 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726522 6.610257 5.692906 0.000000 20 C 3.590445 2.535640 1.466783 4.226226 0.000000 21 C 4.716955 3.032215 2.500760 3.716843 1.403169 22 C 5.971916 4.410205 3.771789 2.451261 2.424103 23 C 6.314545 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942850 3.760014 2.451291 2.424687 25 C 4.148505 3.760418 2.481901 3.717278 1.402952 26 C 3.850549 6.217459 5.715874 10.202888 6.705508 27 C 4.868908 7.214645 6.516519 10.420479 7.309296 28 C 6.129234 8.515844 7.875813 11.752684 8.693910 29 C 6.577102 8.976995 8.524248 12.810473 9.495460 30 C 5.864676 8.201590 7.933837 12.642361 9.045036 31 C 4.513858 6.829845 6.574513 11.406908 7.713148 32 H 6.755923 7.922117 7.025824 8.792043 7.098684 33 H 5.677230 7.564817 7.155649 11.189718 8.006908 34 H 2.414119 4.133194 3.109913 7.021436 3.707584 35 H 2.121024 4.272283 4.332190 9.781263 5.694144 36 H 3.491533 1.081049 2.215450 6.611606 2.942189 37 H 4.824493 2.746917 2.727943 4.584454 2.163160 38 H 6.862471 5.077762 4.648322 2.672958 3.409026 39 H 6.175168 5.882381 4.631259 2.673437 3.409732 40 H 3.766757 4.026802 2.681295 4.593474 2.152925 41 H 4.889412 7.110837 6.237091 9.648547 6.840816 42 H 7.644917 10.048519 9.604235 13.825684 10.568112 43 H 6.509880 8.765173 8.638860 13.542565 9.826036 44 H 3.360275 5.081049 4.953767 9.799815 6.063672 45 H 2.558333 3.871807 3.485471 8.044567 4.414994 46 H 2.756293 4.798085 4.169256 8.518670 5.050785 47 H 2.703062 4.532830 4.421247 9.433391 5.597162 48 H 3.435157 5.726932 5.397137 10.189876 6.503155 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403026 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968324 9.000104 8.949857 7.850084 6.650113 27 C 8.627760 9.521530 9.269805 8.058632 6.990203 28 C 10.014060 10.905873 10.628790 9.396871 8.355496 29 C 10.780578 11.773520 11.623186 10.445096 9.320350 30 C 10.267474 11.363734 11.377372 10.291970 9.074160 31 C 8.911816 10.034689 10.111074 9.076988 7.824275 32 H 7.857760 8.288997 8.012290 7.262478 6.775569 33 H 9.011326 9.968478 10.027284 9.136129 8.087991 34 H 5.030859 5.921362 5.768620 4.661688 3.471557 35 H 6.797870 8.064046 8.383723 7.524545 6.151344 36 H 2.940016 4.261490 5.278812 5.290279 4.290417 37 H 1.085446 2.135550 3.391005 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145014 1.084695 41 H 8.175361 8.952811 8.569356 7.307105 6.342383 42 H 11.859169 12.839665 12.659857 11.461973 10.360762 43 H 11.003053 12.152188 12.248668 11.208357 9.956991 44 H 7.009288 8.164478 8.485026 7.726621 6.497974 45 H 5.333827 6.431481 6.739751 6.042049 4.861255 46 H 6.415249 7.394217 7.256334 6.089880 4.862532 47 H 6.811405 7.960727 8.092718 7.110443 5.798625 48 H 7.818392 8.910812 8.889422 7.764973 6.488761 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385401 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510045 5.415712 6.192623 6.978590 7.052537 33 H 3.027590 3.504077 3.871744 3.856783 3.417807 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047869 5.008918 5.062017 4.101705 36 H 7.271862 8.290302 9.587221 10.018907 9.199188 37 H 8.272517 9.073970 10.447306 11.099708 10.461651 38 H 9.975722 10.540565 11.925879 12.764780 12.310692 39 H 8.076069 8.098251 9.380632 10.521380 10.511064 40 H 5.840823 6.068419 7.411603 8.423069 8.265730 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976416 4.906603 4.958909 4.029719 45 H 3.453155 4.465324 5.684108 6.108459 5.413440 46 H 3.330102 3.685627 4.786426 5.491661 5.258167 47 H 4.009352 4.749055 5.679855 6.002813 5.434000 48 H 2.665141 3.207536 3.967085 4.283917 3.886527 31 32 33 34 35 31 C 0.000000 32 H 6.367526 0.000000 33 H 2.967397 4.162700 0.000000 34 H 4.428419 4.980522 4.932063 0.000000 35 H 2.821925 7.100083 4.716079 3.479357 0.000000 36 H 7.828978 8.726822 8.489382 5.173019 5.219204 37 H 9.082159 8.318484 9.186243 5.559791 6.815250 38 H 10.966884 9.037746 10.805017 6.943646 8.936751 39 H 9.374882 7.315529 9.416634 4.961785 8.060790 40 H 7.074111 6.428845 7.512028 2.703564 5.604220 41 H 3.371227 5.059720 4.087922 3.175956 4.531260 42 H 3.392060 7.736298 4.618898 6.934166 6.071240 43 H 2.137743 7.857278 3.943010 6.552919 4.572525 44 H 2.796423 5.163135 2.685941 3.641470 2.566125 45 H 4.096027 4.612432 3.793753 2.552432 3.055007 46 H 4.260369 7.308496 6.156610 2.616861 3.063773 47 H 4.433686 8.528814 6.746330 3.864071 2.517577 48 H 3.080084 7.765537 5.621130 3.718301 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.727030 2.462671 0.000000 39 H 6.304081 4.963808 4.307661 0.000000 40 H 4.757210 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732896 9.992866 7.244884 5.378702 42 H 11.087039 12.184235 13.835397 11.496053 9.443870 43 H 9.714282 11.113994 13.068417 11.479255 9.188686 44 H 5.967060 7.011962 8.965530 8.253101 6.074386 45 H 4.770655 5.427655 7.243619 6.626975 4.574420 46 H 5.814305 6.861337 8.425342 6.309396 3.968396 47 H 5.432823 7.012106 8.900819 7.515805 5.117399 48 H 6.732149 8.111851 9.907825 8.018704 5.635114 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464418 5.955477 4.508714 0.000000 45 H 4.539959 7.164075 6.067123 1.773242 0.000000 46 H 3.523939 6.455644 6.093236 4.759042 4.400000 47 H 4.917060 6.926133 6.014924 4.912518 4.844431 48 H 3.562900 5.188870 4.586884 4.420662 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737623 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8968514761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8424480630 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000022 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3037 2934. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2863 2407. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000199 -0.000003086 -0.000001867 2 9 -0.000000361 -0.000001593 -0.000000980 3 9 0.000002292 0.000002677 0.000001203 4 8 0.000000658 0.000000787 0.000000086 5 7 -0.000002194 0.000001071 0.000000633 6 7 -0.000001906 0.000001346 0.000001378 7 7 -0.000002902 0.000002162 0.000001855 8 7 0.000000250 -0.000000879 -0.000000678 9 7 0.000000008 0.000001924 0.000001094 10 6 -0.000002667 0.000002180 0.000002193 11 6 -0.000002503 0.000001059 0.000001345 12 6 -0.000001511 -0.000000654 -0.000000084 13 6 0.000000269 0.000000041 -0.000000208 14 6 0.000000732 -0.000001386 -0.000000895 15 6 0.000002344 -0.000000914 -0.000000983 16 6 0.000000406 -0.000001702 -0.000001204 17 6 -0.000000495 -0.000002466 -0.000001697 18 6 0.000000096 -0.000001486 -0.000000794 19 6 0.000000212 0.000001276 0.000000937 20 6 0.000000034 -0.000000735 -0.000000331 21 6 -0.000000739 -0.000001051 -0.000000799 22 6 -0.000000424 -0.000000577 -0.000000231 23 6 -0.000000173 0.000000722 0.000000451 24 6 0.000000738 0.000001050 0.000000532 25 6 0.000000722 0.000000339 0.000000127 26 6 0.000000471 0.000000219 0.000000122 27 6 0.000001361 0.000001293 0.000000497 28 6 0.000001158 0.000001669 0.000001083 29 6 0.000001252 0.000000946 0.000000254 30 6 0.000000598 -0.000000193 -0.000000234 31 6 -0.000000089 -0.000000437 -0.000000181 32 1 -0.000002971 0.000003081 0.000002509 33 1 -0.000002255 0.000000741 0.000000956 34 1 0.000000612 0.000000279 0.000000415 35 1 0.000000307 -0.000001940 -0.000001348 36 1 -0.000000620 -0.000003209 -0.000001872 37 1 -0.000001322 -0.000001913 -0.000000984 38 1 -0.000001244 -0.000000752 -0.000000249 39 1 0.000001345 0.000001861 0.000000967 40 1 0.000001304 0.000000689 0.000000141 41 1 0.000001443 0.000001888 0.000000916 42 1 0.000001359 0.000001225 0.000000554 43 1 0.000000141 -0.000000749 -0.000000515 44 1 -0.000001860 -0.000000966 -0.000000425 45 1 -0.000001708 -0.000000540 0.000000013 46 1 0.000002713 -0.000000415 -0.000000804 47 1 0.000002708 -0.000001959 -0.000001778 48 1 0.000002612 -0.000000923 -0.000001125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003209 RMS 0.000001356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000070 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 17 111 DE= -6.46D-11 DEPred=-1.70D-11 R= 3.79D+00 Trust test= 3.79D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00263 0.00293 0.00346 0.00491 0.00700 Eigenvalues --- 0.00887 0.00966 0.01494 0.01625 0.01655 Eigenvalues --- 0.01814 0.01901 0.02045 0.02065 0.02125 Eigenvalues --- 0.02139 0.02158 0.02170 0.02181 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02289 0.02306 0.02443 Eigenvalues --- 0.02492 0.02608 0.03229 0.03591 0.04699 Eigenvalues --- 0.04833 0.04937 0.05232 0.05545 0.05570 Eigenvalues --- 0.05640 0.06070 0.06480 0.06913 0.07233 Eigenvalues --- 0.07427 0.08410 0.08519 0.09379 0.12736 Eigenvalues --- 0.15281 0.15657 0.15812 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16035 0.16106 0.16152 0.17162 0.18445 Eigenvalues --- 0.19392 0.20672 0.21117 0.22008 0.22130 Eigenvalues --- 0.22709 0.22977 0.23458 0.23735 0.24006 Eigenvalues --- 0.24418 0.24757 0.24906 0.24968 0.25072 Eigenvalues --- 0.25235 0.25545 0.25763 0.25938 0.27570 Eigenvalues --- 0.28302 0.29594 0.29810 0.30290 0.30660 Eigenvalues --- 0.31805 0.33601 0.34391 0.34470 0.34573 Eigenvalues --- 0.34624 0.34768 0.34950 0.34989 0.35302 Eigenvalues --- 0.35365 0.35388 0.35403 0.35431 0.35453 Eigenvalues --- 0.35674 0.35926 0.36049 0.36612 0.36998 Eigenvalues --- 0.41146 0.41451 0.42289 0.42388 0.42450 Eigenvalues --- 0.42892 0.44073 0.45382 0.46290 0.46651 Eigenvalues --- 0.46870 0.46947 0.47248 0.47325 0.47805 Eigenvalues --- 0.48109 0.48522 0.49454 0.50539 0.52511 Eigenvalues --- 0.53164 0.54236 0.54819 0.55963 0.59443 Eigenvalues --- 0.63958 0.67586 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-7.52762460D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62832461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86611 -0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 -0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10825 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 -0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11957 A78 2.08230 0.00000 0.00000 0.00000 0.00000 2.08230 A79 2.11936 -0.00000 0.00000 0.00000 0.00000 2.11936 A80 2.08153 -0.00000 0.00000 -0.00000 -0.00000 2.08153 A81 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A82 2.05433 0.00000 0.00000 -0.00000 -0.00000 2.05433 A83 2.14549 -0.00000 0.00000 -0.00000 -0.00000 2.14549 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D2 3.14068 0.00000 0.00000 0.00001 0.00001 3.14069 D3 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D4 -3.10973 -0.00000 0.00000 0.00000 0.00000 -3.10973 D5 1.28137 -0.00000 0.00000 0.00000 0.00000 1.28137 D6 -0.82922 0.00000 0.00000 0.00000 0.00000 -0.82922 D7 -2.93627 -0.00000 0.00000 0.00000 0.00000 -2.93627 D8 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D9 3.06121 -0.00000 0.00000 -0.00000 -0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 0.00000 0.00000 -0.01017 D11 3.13946 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-0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.436962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995619 7.983390 6.705348 2 9 0 -2.015820 10.796385 2.824370 3 9 0 2.461920 9.478503 0.052748 4 8 0 1.049063 8.394232 4.505522 5 7 0 1.083581 11.158341 5.096598 6 7 0 2.107075 10.873410 5.928121 7 7 0 2.704421 12.485606 4.457003 8 7 0 -0.529293 7.361546 6.476196 9 7 0 3.815243 4.266425 11.913516 10 6 0 3.051365 11.696196 5.506321 11 6 0 1.457779 12.111896 4.225242 12 6 0 -0.144642 10.403713 5.144057 13 6 0 -0.084434 9.167516 4.203925 14 6 0 -1.387740 8.321465 4.371863 15 6 0 -1.376294 7.099204 3.446650 16 6 0 -1.519538 7.873710 5.799364 17 6 0 -2.201484 7.296353 8.061291 18 6 0 -0.888086 7.035864 7.764223 19 6 0 3.016499 4.738413 11.211702 20 6 0 0.111993 6.451374 8.664038 21 6 0 -0.089767 6.418193 10.052229 22 6 0 0.857435 5.854180 10.892030 23 6 0 2.034939 5.317651 10.349718 24 6 0 2.252403 5.352661 8.964997 25 6 0 1.295646 5.915971 8.134336 26 6 0 0.061840 9.644872 2.768034 27 6 0 1.202557 9.324517 2.032183 28 6 0 1.349018 9.801980 0.737674 29 6 0 0.392154 10.601098 0.127937 30 6 0 -0.751293 10.927087 0.851524 31 6 0 -0.895473 10.448476 2.144774 32 1 0 4.023665 11.731609 5.978911 33 1 0 0.798733 12.498503 3.461023 34 1 0 0.851651 7.943409 5.351502 35 1 0 -2.242822 8.955943 4.124738 36 1 0 -2.739596 7.103865 8.978924 37 1 0 -0.985766 6.852631 10.484251 38 1 0 0.697633 5.833827 11.965116 39 1 0 3.164654 4.936623 8.549744 40 1 0 1.455230 5.938306 7.061677 41 1 0 1.971927 8.707472 2.479589 42 1 0 0.541103 10.957482 -0.885612 43 1 0 -1.532116 11.548536 0.425908 44 1 0 -0.974364 11.057406 4.872953 45 1 0 -0.277742 10.078345 6.177002 46 1 0 -0.497668 6.482881 3.650288 47 1 0 -2.273074 6.493706 3.600653 48 1 0 -1.346255 7.412244 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892334 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241476 4.795727 0.000000 5 N 5.413711 3.860093 5.492003 2.826811 0.000000 6 N 5.915554 5.161150 6.049106 3.047868 1.349132 7 N 7.603648 5.272536 5.338439 4.413831 2.190396 8 N 2.553814 5.229122 7.395238 2.727858 4.349748 9 N 9.344982 12.619598 13.025937 8.920141 10.071289 10 C 7.196431 5.803352 5.916677 3.989208 2.080706 11 C 6.559592 3.969749 5.035152 3.750551 1.344824 12 C 4.052612 3.006068 5.794100 2.422947 1.442306 13 C 4.016749 2.878652 4.879846 1.404900 2.474774 14 C 2.853897 2.985707 5.900285 2.441551 3.831519 15 C 3.744745 3.803338 5.649028 2.946297 5.024929 16 C 1.735412 4.199871 7.172932 2.922787 4.249578 17 C 1.715008 6.301590 9.520812 4.941143 5.873331 18 C 2.541795 6.309949 8.755334 4.027015 5.291362 19 C 8.184293 11.505242 12.136649 7.887247 9.074478 20 C 3.980050 7.583432 9.425496 4.684662 5.985496 21 C 4.700578 8.667191 10.764117 5.997302 6.957301 22 C 6.075185 9.887776 11.541235 6.875760 7.859536 23 C 6.759742 10.151652 11.114071 6.677719 7.912902 24 C 6.290349 9.249820 9.823168 5.530470 7.073654 25 C 4.973046 7.935993 8.908641 4.401236 6.062613 26 C 5.254619 2.376096 3.627787 2.357450 2.959181 27 C 6.423533 3.626557 2.351142 2.646959 3.573193 28 C 7.602386 4.082313 1.346221 4.033411 4.572788 29 C 7.848041 3.620392 2.355802 4.946214 5.047394 30 C 6.926010 2.346963 3.614024 4.796700 4.630431 31 C 5.593398 1.355755 4.073021 3.684327 3.624062 32 H 7.990445 6.877584 6.529543 4.707145 3.122692 33 H 6.731196 3.350260 4.847982 4.242485 2.133606 34 H 4.078724 4.769513 5.746848 0.978721 3.233351 35 H 2.858691 2.264887 6.244098 3.361105 4.106097 36 H 2.451175 7.213674 10.600532 6.002526 6.791754 37 H 4.426989 8.676864 11.295928 6.500944 7.200565 38 H 6.776864 10.749095 12.581768 7.894601 8.699193 39 H 7.115726 9.692989 9.660302 5.725952 7.413829 40 H 4.911151 7.321468 7.916533 3.567980 5.590030 41 H 6.561848 4.514926 2.593094 2.248154 3.693867 42 H 8.886861 4.508634 2.599507 5.991043 6.010113 43 H 7.367732 2.559751 4.514045 5.766746 5.367445 44 H 4.110075 2.312888 6.126610 3.364782 2.072521 45 H 3.472009 3.844039 6.735877 2.718547 2.046183 46 H 4.221929 4.646853 5.538519 2.603279 5.143159 47 H 3.518575 4.379708 6.626976 3.932860 5.938334 48 H 4.645937 3.475777 4.927481 3.337078 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425383 6.386708 0.000000 9 N 9.077171 11.152957 7.617034 0.000000 10 C 1.321581 1.358163 5.705345 9.840587 0.000000 11 C 2.203459 1.321926 5.619704 11.234705 2.086501 12 C 2.430144 3.594924 3.343251 9.958542 3.466441 13 C 3.268890 4.341829 2.936434 9.933074 4.233639 14 C 4.598706 5.838930 2.467103 10.019527 5.690471 15 C 5.704051 6.832743 3.156641 10.327851 6.706620 16 C 4.708195 6.396354 1.304223 8.880047 5.965771 17 C 5.992448 7.999196 2.304994 7.760226 7.312928 18 C 5.202790 7.317342 1.376159 6.856218 6.506619 19 C 8.147482 10.283110 6.471358 1.163318 8.997962 20 C 5.569560 7.799474 2.454855 5.389542 6.791115 21 C 6.456264 8.713641 3.724394 4.831521 7.641290 22 C 7.169007 9.423202 4.867726 3.508992 8.243078 23 C 7.100858 9.303326 5.075132 2.592301 8.073255 24 C 6.302572 8.450162 4.238819 3.509436 7.269196 25 C 5.486530 7.659473 2.858237 4.832346 6.587869 26 C 3.959601 4.231503 4.394710 11.254135 4.543502 27 C 4.289004 4.257679 5.157695 11.403997 4.594844 28 C 5.353817 4.782507 6.512634 12.713146 5.406111 29 C 6.054523 5.257258 7.186387 13.811064 6.098989 30 C 5.826232 5.231674 6.663280 13.696179 6.059610 31 C 4.848668 4.738728 5.331458 12.483466 5.332386 32 H 2.100572 2.150610 6.330416 9.538970 1.081648 33 H 3.230984 2.150299 6.102724 12.178303 3.146632 34 H 3.239365 4.986425 1.873635 8.084746 4.352714 35 H 5.084337 6.086390 3.317776 10.925054 6.119329 36 H 6.856172 8.890907 3.348953 7.721969 8.166009 37 H 6.818405 9.037455 4.065939 5.637459 8.033575 38 H 7.989320 10.229620 5.828166 3.489829 9.034570 39 H 6.575471 8.599389 4.881096 3.491045 7.413979 40 H 5.105400 7.156252 2.511321 5.648468 6.174146 41 H 4.074546 4.326778 4.903110 10.588658 4.388481 42 H 6.991874 5.963107 8.262731 14.809048 6.906803 43 H 6.631278 5.922505 7.425801 14.614668 6.844027 44 H 3.262285 3.968152 4.053129 10.891616 4.125010 45 H 2.526148 4.200785 2.744776 9.134469 3.761676 46 H 5.590166 6.851049 2.959529 9.580961 6.574127 47 H 6.616995 7.836559 3.473136 10.541920 7.684213 48 H 6.029470 6.810230 4.157806 11.271594 6.880556 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413363 2.953080 2.505770 1.501871 2.481056 17 C 7.162048 4.732498 4.781467 3.914705 4.691984 18 C 6.617671 4.331326 4.226762 3.662040 4.345549 19 C 10.276598 8.882834 8.851083 8.889262 9.228542 20 C 7.318167 5.298784 5.225765 4.916219 5.464048 21 C 8.292583 6.322779 6.462311 6.129743 6.764067 22 C 9.163268 7.398757 7.523035 7.323994 7.872312 23 C 9.165374 7.597204 7.555394 7.514811 7.903340 24 C 8.293610 6.771893 6.533126 6.569728 6.831545 25 C 7.327810 5.581758 5.284439 5.209911 5.523921 26 C 3.187210 2.502790 1.520213 2.534749 3.001529 27 C 3.555858 3.558562 2.529320 3.631784 3.688253 28 C 4.184575 4.691408 3.804238 4.784255 4.697966 29 C 4.495106 5.048621 4.346950 5.135724 5.138534 30 C 4.203063 4.366667 3.844396 4.425733 4.666690 31 C 3.554309 3.092159 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157677 6.595073 7.551893 33 H 1.080665 2.847929 3.525246 4.801868 5.820943 34 H 4.360291 2.662466 1.921360 2.473356 3.050390 35 H 4.864627 2.745434 2.170178 1.093068 2.158276 36 H 8.080584 5.685859 5.840305 4.953290 5.697778 37 H 8.532641 6.468025 6.753783 6.299234 7.052739 38 H 9.994880 8.253492 8.482995 8.258004 8.858138 39 H 8.549812 7.241493 6.880638 7.045292 7.165091 40 H 6.794011 5.116319 4.578768 4.582252 4.736416 41 H 3.860279 3.802168 2.722792 3.875185 3.838270 42 H 5.319191 6.093752 5.431267 6.189512 6.109928 43 H 4.867421 5.049419 4.694513 5.099548 5.380123 44 H 2.728883 1.090528 2.193458 2.812000 4.226494 45 H 3.310095 1.091126 2.181745 2.752681 4.187711 46 H 5.986664 4.210569 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769032 4.233667 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032218 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217455 5.715871 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752678 8.693908 29 C 6.577104 8.976994 8.524247 12.810469 9.495459 30 C 5.864677 8.201587 7.933835 12.642358 9.045035 31 C 4.513857 6.829840 6.574511 11.406906 7.713146 32 H 6.755940 7.922139 7.025856 8.792114 7.098730 33 H 5.677229 7.564795 7.155649 11.189749 8.006918 34 H 2.414119 4.133191 3.109911 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611602 2.942186 37 H 4.824488 2.746925 2.727942 4.584455 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409025 39 H 6.175170 5.882376 4.631258 2.673435 3.409732 40 H 3.766758 4.026795 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648541 6.840814 42 H 7.644919 10.048518 9.604235 13.825679 10.568111 43 H 6.509880 8.765169 8.638857 13.542563 9.826034 44 H 3.360264 5.081028 4.953755 9.799816 6.063665 45 H 2.558337 3.871797 3.485468 8.044569 4.414993 46 H 2.756293 4.798091 4.169254 8.518657 5.050779 47 H 2.703065 4.532843 4.421250 9.433382 5.597161 48 H 3.435157 5.726937 5.397136 10.189865 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968308 9.000090 8.949854 7.850095 6.650126 27 C 8.627744 9.521514 9.269801 8.058643 6.990216 28 C 10.014043 10.905857 10.628785 9.396881 8.355508 29 C 10.780563 11.773505 11.623182 10.445107 9.320362 30 C 10.267459 11.363721 11.377370 10.291980 9.074172 31 C 8.911801 10.034676 10.111072 9.076998 7.824286 32 H 7.857776 8.289024 8.012356 7.262579 6.775662 33 H 9.011304 9.968467 10.027310 9.136188 8.088047 34 H 5.030844 5.921348 5.768617 4.661698 3.471571 35 H 6.797866 8.064042 8.383722 7.524547 6.151347 36 H 2.940021 4.261493 5.278808 5.290271 4.290408 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150553 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175344 8.952794 8.569351 7.307115 6.342397 42 H 11.859153 12.839650 12.659853 11.461983 10.360774 43 H 11.003038 12.152175 12.248665 11.208367 9.957002 44 H 7.009259 8.164456 8.485025 7.726640 6.497994 45 H 5.333801 6.431461 6.739752 6.042073 4.861283 46 H 6.415249 7.394213 7.256322 6.089862 4.862515 47 H 6.811415 7.960732 8.092710 7.110423 5.798606 48 H 7.818390 8.910808 8.889413 7.764959 6.488749 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510015 5.415663 6.192557 6.978526 7.052487 33 H 3.027615 3.504118 3.871780 3.856802 3.417808 34 H 3.192660 3.612266 4.998906 5.878782 5.632190 35 H 2.761654 4.047873 5.008922 5.062021 4.101707 36 H 7.271858 8.290301 9.587220 10.018906 9.199186 37 H 8.272490 9.073942 10.447279 11.099681 10.461625 38 H 9.975701 10.540542 11.925854 12.764757 12.310671 39 H 8.076090 8.098273 9.380654 10.521401 10.511084 40 H 5.840851 6.068449 7.411631 8.423095 8.265754 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976414 4.906600 4.958908 4.029719 45 H 3.453155 4.465319 5.684102 6.108455 5.413440 46 H 3.330106 3.685637 4.786438 5.491671 5.258172 47 H 4.009355 4.749063 5.679866 6.002822 5.434004 48 H 2.665143 3.207544 3.967097 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367492 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428420 4.980540 4.932097 0.000000 35 H 2.821925 7.100081 4.716069 3.479359 0.000000 36 H 7.828974 8.726843 8.489353 5.173015 5.219205 37 H 9.082132 8.318468 9.186187 5.559767 6.815242 38 H 10.966863 9.037753 10.804985 6.943627 8.936745 39 H 9.374902 7.315662 9.416724 4.961804 8.060795 40 H 7.074134 6.428966 7.512115 2.703599 5.604225 41 H 3.371227 5.059672 4.087971 3.175955 4.531265 42 H 3.392061 7.736226 4.618913 6.934166 6.071244 43 H 2.137743 7.857230 3.942996 6.552919 4.572525 44 H 2.796423 5.163138 2.685922 3.641471 2.566117 45 H 4.096029 4.612442 3.793745 2.552436 3.055015 46 H 4.260371 7.308493 6.156637 2.616855 3.063772 47 H 4.433686 8.528814 6.746338 3.864068 2.517577 48 H 3.080085 7.765520 5.621147 3.718295 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324876 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304071 4.963808 4.307660 0.000000 40 H 4.757198 4.302147 4.962720 2.477870 0.000000 41 H 8.186047 8.732868 9.992841 7.244907 5.378735 42 H 11.087039 12.184207 13.835373 11.496074 9.443896 43 H 9.714278 11.113968 13.068397 11.479275 9.188708 44 H 5.967037 7.011913 8.965497 8.253136 6.074424 45 H 4.770642 5.427607 7.243587 6.627013 4.574470 46 H 5.814313 6.861341 8.425342 6.309373 3.968368 47 H 5.432839 7.012126 8.900831 7.515777 5.117364 48 H 6.732157 8.111853 9.907824 8.018686 5.635096 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464415 5.955476 4.508714 0.000000 45 H 4.539952 7.164071 6.067125 1.773242 0.000000 46 H 3.523952 6.455655 6.093239 4.759036 4.400002 47 H 4.917070 6.926143 6.014926 4.912510 4.844437 48 H 3.562908 5.188881 4.586887 4.420657 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970538191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426503641 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000025 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 4.22D-15 for 3171. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2255 855. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3171. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2429 95. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000236 -0.000003013 -0.000001866 2 9 -0.000000526 -0.000001538 -0.000000880 3 9 0.000002114 0.000002693 0.000001331 4 8 0.000000661 0.000000736 0.000000462 5 7 -0.000002116 0.000000534 0.000001007 6 7 -0.000002337 0.000001493 0.000001339 7 7 -0.000002657 0.000002135 0.000002102 8 7 0.000000459 -0.000000871 -0.000000742 9 7 0.000000106 0.000001886 0.000001196 10 6 -0.000002701 0.000002406 0.000001828 11 6 -0.000002329 0.000001132 0.000001134 12 6 -0.000001362 -0.000000266 0.000000057 13 6 0.000000009 -0.000000189 -0.000000099 14 6 0.000000823 -0.000001208 -0.000000998 15 6 0.000002263 -0.000001178 -0.000001214 16 6 0.000000411 -0.000001666 -0.000001081 17 6 -0.000000352 -0.000002599 -0.000001568 18 6 -0.000000026 -0.000001419 -0.000000877 19 6 0.000000092 0.000001294 0.000000858 20 6 0.000000014 -0.000000704 -0.000000532 21 6 -0.000000720 -0.000001158 -0.000000527 22 6 -0.000000828 -0.000000397 -0.000000133 23 6 0.000000156 0.000000593 0.000000361 24 6 0.000000800 0.000001052 0.000000500 25 6 0.000000750 0.000000422 0.000000076 26 6 0.000000532 0.000000188 0.000000001 27 6 0.000001141 0.000001292 0.000000652 28 6 0.000001526 0.000001657 0.000000681 29 6 0.000001127 0.000000922 0.000000400 30 6 0.000000428 -0.000000156 -0.000000150 31 6 0.000000231 -0.000000495 -0.000000432 32 1 -0.000003033 0.000003022 0.000002543 33 1 -0.000002323 0.000000754 0.000000858 34 1 0.000000535 0.000000506 0.000000113 35 1 0.000000378 -0.000001960 -0.000001323 36 1 -0.000000747 -0.000003166 -0.000001928 37 1 -0.000001303 -0.000001979 -0.000000989 38 1 -0.000001259 -0.000000781 -0.000000236 39 1 0.000001370 0.000001897 0.000000940 40 1 0.000001333 0.000000678 0.000000200 41 1 0.000001474 0.000001878 0.000000924 42 1 0.000001395 0.000001225 0.000000504 43 1 0.000000184 -0.000000750 -0.000000512 44 1 -0.000001828 -0.000001015 -0.000000250 45 1 -0.000001698 -0.000000678 -0.000000110 46 1 0.000002723 -0.000000402 -0.000000782 47 1 0.000002741 -0.000001888 -0.000001746 48 1 0.000002605 -0.000000918 -0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003166 RMS 0.000001353 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 0.000000033 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 17 112 DE= 3.82D-11 DEPred=-2.44D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00247 0.00288 0.00347 0.00462 0.00759 Eigenvalues --- 0.00887 0.00968 0.01499 0.01625 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02181 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02234 Eigenvalues --- 0.02238 0.02243 0.02290 0.02307 0.02446 Eigenvalues --- 0.02492 0.02595 0.03229 0.03590 0.04699 Eigenvalues --- 0.04832 0.04931 0.05235 0.05548 0.05582 Eigenvalues --- 0.05640 0.06073 0.06475 0.06944 0.07313 Eigenvalues --- 0.07435 0.08444 0.08529 0.09387 0.12752 Eigenvalues --- 0.15350 0.15662 0.15828 0.15904 0.15990 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16017 Eigenvalues --- 0.16038 0.16103 0.16164 0.17214 0.18447 Eigenvalues --- 0.19422 0.20632 0.21209 0.22016 0.22115 Eigenvalues --- 0.22676 0.22978 0.23471 0.23732 0.24019 Eigenvalues --- 0.24419 0.24755 0.24917 0.24970 0.25074 Eigenvalues --- 0.25247 0.25565 0.25782 0.25938 0.27631 Eigenvalues --- 0.28301 0.29612 0.29807 0.30284 0.30657 Eigenvalues --- 0.31823 0.33597 0.34398 0.34469 0.34581 Eigenvalues --- 0.34620 0.34770 0.34955 0.34997 0.35303 Eigenvalues --- 0.35366 0.35387 0.35405 0.35430 0.35454 Eigenvalues --- 0.35674 0.35927 0.36060 0.36615 0.36993 Eigenvalues --- 0.41228 0.41488 0.42278 0.42413 0.42448 Eigenvalues --- 0.42881 0.44150 0.45383 0.46241 0.46652 Eigenvalues --- 0.46872 0.46930 0.47245 0.47339 0.47807 Eigenvalues --- 0.48121 0.48577 0.49455 0.50562 0.52433 Eigenvalues --- 0.53193 0.54207 0.54740 0.55992 0.59412 Eigenvalues --- 0.64141 0.67652 1.26014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.13951184D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46950527D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -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 0.000123 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.459024D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983385 6.705346 2 9 0 -2.015821 10.796395 2.824373 3 9 0 2.461902 9.478488 0.052735 4 8 0 1.049061 8.394236 4.505518 5 7 0 1.083589 11.158335 5.096602 6 7 0 2.107069 10.873406 5.928144 7 7 0 2.704450 12.485578 4.457014 8 7 0 -0.529293 7.361553 6.476197 9 7 0 3.815249 4.266443 11.913519 10 6 0 3.051372 11.696178 5.506347 11 6 0 1.457808 12.111875 4.225239 12 6 0 -0.144640 10.403717 5.144055 13 6 0 -0.084437 9.167520 4.203923 14 6 0 -1.387743 8.321471 4.371863 15 6 0 -1.376302 7.099209 3.446650 16 6 0 -1.519538 7.873714 5.799364 17 6 0 -2.201486 7.296346 8.061288 18 6 0 -0.888086 7.035865 7.764222 19 6 0 3.016504 4.738427 11.211704 20 6 0 0.111994 6.451377 8.664037 21 6 0 -0.089781 6.418167 10.052226 22 6 0 0.857423 5.854157 10.892027 23 6 0 2.034943 5.317661 10.349718 24 6 0 2.252423 5.352700 8.965000 25 6 0 1.295664 5.916006 8.134339 26 6 0 0.061835 9.644874 2.768031 27 6 0 1.202548 9.324512 2.032175 28 6 0 1.349005 9.801972 0.737665 29 6 0 0.392142 10.601092 0.127929 30 6 0 -0.751300 10.927088 0.851521 31 6 0 -0.895477 10.448480 2.144772 32 1 0 4.023666 11.731589 5.978951 33 1 0 0.798777 12.498478 3.461006 34 1 0 0.851649 7.943415 5.351499 35 1 0 -2.242824 8.955950 4.124740 36 1 0 -2.739601 7.103855 8.978919 37 1 0 -0.985793 6.852579 10.484246 38 1 0 0.697608 5.833782 11.965111 39 1 0 3.164686 4.936688 8.549750 40 1 0 1.455260 5.938362 7.061683 41 1 0 1.971916 8.707465 2.479580 42 1 0 0.541088 10.957473 -0.885621 43 1 0 -1.532122 11.548539 0.425907 44 1 0 -0.974357 11.057416 4.872950 45 1 0 -0.277745 10.078348 6.176999 46 1 0 -0.497675 6.482886 3.650284 47 1 0 -2.273082 6.493713 3.600655 48 1 0 -1.346265 7.412250 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892340 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622499 4.241476 4.795727 0.000000 5 N 5.413717 3.860100 5.492015 2.826804 0.000000 6 N 5.915549 5.161157 6.049144 3.047873 1.349132 7 N 7.603654 5.272553 5.338454 4.413813 2.190396 8 N 2.553814 5.229122 7.395236 2.727857 4.349738 9 N 9.344983 12.619598 13.025942 8.920143 10.071271 10 C 7.196428 5.803365 5.916715 3.989202 2.080706 11 C 6.559604 3.969763 5.035149 3.750530 1.344824 12 C 4.052621 3.006067 5.794105 2.422945 1.442306 13 C 4.016752 2.878652 4.879846 1.404900 2.474774 14 C 2.853896 2.985709 5.900281 2.441551 3.831518 15 C 3.744739 3.803340 5.649020 2.946299 5.024929 16 C 1.735412 4.199873 7.172929 2.922787 4.249574 17 C 1.715008 6.301594 9.520811 4.941145 5.873333 18 C 2.541795 6.309951 8.755333 4.027016 5.291357 19 C 8.184294 11.505242 12.136653 7.887249 9.074461 20 C 3.980050 7.583433 9.425497 4.684664 5.985486 21 C 4.700577 8.667201 10.764128 5.997314 6.957312 22 C 6.075184 9.887784 11.541246 6.875770 7.859542 23 C 6.759743 10.151652 11.114074 6.677721 7.912887 24 C 6.290351 9.249812 9.823160 5.530461 7.073618 25 C 4.973048 7.935985 8.908631 4.401224 6.062576 26 C 5.254621 2.376096 3.627787 2.357450 2.959188 27 C 6.423533 3.626557 2.351142 2.646960 3.573202 28 C 7.602386 4.082314 1.346221 4.033411 4.572801 29 C 7.848041 3.620392 2.355802 4.946215 5.047408 30 C 6.926012 2.346963 3.614025 4.796701 4.630444 31 C 5.593401 1.355755 4.073021 3.684327 3.624072 32 H 7.990437 6.877597 6.529594 4.707144 3.122692 33 H 6.731216 3.350275 4.847952 4.242458 2.133606 34 H 4.078724 4.769512 5.746849 0.978721 3.233339 35 H 2.858691 2.264889 6.244095 3.361105 4.106098 36 H 2.451174 7.213678 10.600532 6.002529 6.791758 37 H 4.426987 8.676883 11.295947 6.500963 7.200596 38 H 6.776863 10.749108 12.581785 7.894616 8.699210 39 H 7.115728 9.692975 9.660286 5.725934 7.413777 40 H 4.911155 7.321453 7.916512 3.567953 5.589973 41 H 6.561846 4.514926 2.593094 2.248155 3.693873 42 H 8.886861 4.508634 2.599507 5.991043 6.010129 43 H 7.367735 2.559751 4.514045 5.766747 5.367458 44 H 4.110092 2.312887 6.126611 3.364782 2.072522 45 H 3.472013 3.844035 6.735883 2.718547 2.046182 46 H 4.221924 4.646855 5.538510 2.603281 5.143156 47 H 3.518564 4.379711 6.626967 3.932861 5.938333 48 H 4.645931 3.475779 4.927473 3.337082 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425367 6.386691 0.000000 9 N 9.077145 11.152916 7.617036 0.000000 10 C 1.321581 1.358163 5.705326 9.840546 0.000000 11 C 2.203459 1.321926 5.619692 11.234678 2.086501 12 C 2.430143 3.594925 3.343250 9.958539 3.466440 13 C 3.268896 4.341826 2.936433 9.933076 4.233641 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704055 6.832740 3.156644 10.327858 6.706622 16 C 4.708186 6.396348 1.304223 8.880049 5.965762 17 C 5.992437 7.999195 2.304994 7.760226 7.312918 18 C 5.202774 7.317330 1.376160 6.856218 6.506601 19 C 8.147456 10.283071 6.471360 1.163318 8.997922 20 C 5.569540 7.799452 2.454856 5.389543 6.791089 21 C 6.456265 8.713644 3.724397 4.831521 7.641287 22 C 7.169003 9.423197 4.867728 3.508992 8.243068 23 C 7.100833 9.303292 5.075133 2.592301 8.073219 24 C 6.302525 8.450102 4.238818 3.509437 7.269135 25 C 5.486482 7.659417 2.858235 4.832347 6.587810 26 C 3.959620 4.231510 4.394710 11.254137 4.543519 27 C 4.289033 4.257686 5.157693 11.404001 4.594869 28 C 5.353850 4.782524 6.512633 12.713149 5.406145 29 C 6.054554 5.257283 7.186386 13.811067 6.099024 30 C 5.826256 5.231699 6.663280 13.696181 6.059639 31 C 4.848685 4.738745 5.331458 12.483467 5.332406 32 H 2.100572 2.150610 6.330394 9.538918 1.081648 33 H 3.230983 2.150300 6.102715 12.178279 3.146632 34 H 3.239359 4.986404 1.873634 8.084749 4.352700 35 H 5.084336 6.086395 3.317776 10.925055 6.119330 36 H 6.856161 8.890908 3.348953 7.721972 8.166000 37 H 6.818424 9.037483 4.065945 5.637458 8.033594 38 H 7.989328 10.229630 5.828169 3.489828 9.034574 39 H 6.575409 8.599305 4.881094 3.491046 7.413896 40 H 5.105333 7.156173 2.511317 5.648468 6.174066 41 H 4.074575 4.326776 4.903108 10.588662 4.388502 42 H 6.991906 5.963135 8.262730 14.809052 6.906842 43 H 6.631299 5.922534 7.425801 14.614669 6.844055 44 H 3.262281 3.968157 4.053133 10.891615 4.125010 45 H 2.526140 4.200785 2.744771 9.134468 3.761671 46 H 5.590170 6.851038 2.959533 9.580970 6.574125 47 H 6.616996 7.836557 3.473138 10.541927 7.684213 48 H 6.029481 6.810232 4.157809 11.271602 6.880564 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323883 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162054 4.732506 4.781470 3.914705 4.691980 18 C 6.617666 4.331330 4.226765 3.662041 4.345549 19 C 10.276573 8.882832 8.851084 8.889264 9.228548 20 C 7.318154 5.298785 5.225767 4.916220 5.464050 21 C 8.292594 6.322797 6.462323 6.129747 6.764066 22 C 9.163272 7.398770 7.523045 7.323998 7.872313 23 C 9.165352 7.597202 7.555395 7.514813 7.903345 24 C 8.293564 6.771876 6.533118 6.569728 6.831554 25 C 7.327765 5.581740 5.284429 5.209910 5.523930 26 C 3.187208 2.502791 1.520213 2.534748 3.001527 27 C 3.555852 3.558566 2.529320 3.631781 3.688248 28 C 4.184575 4.691412 3.804238 4.784252 4.697959 29 C 4.495115 5.048624 4.346950 5.135721 5.138529 30 C 4.203077 4.366669 3.844396 4.425732 4.666688 31 C 3.554318 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551896 33 H 1.080665 2.847931 3.525233 4.801865 5.820934 34 H 4.360270 2.662463 1.921359 2.473356 3.050393 35 H 4.864632 2.745434 2.170177 1.093068 2.158276 36 H 8.080593 5.685868 5.840308 4.953290 5.697772 37 H 8.532675 6.468057 6.753803 6.299241 7.052736 38 H 9.994897 8.253514 8.483009 8.258009 8.858137 39 H 8.549745 7.241464 6.880622 7.045290 7.165103 40 H 6.793944 5.116284 4.578746 4.582248 4.736430 41 H 3.860265 3.802171 2.722792 3.875182 3.838264 42 H 5.319202 6.093755 5.431267 6.189509 6.109922 43 H 4.867439 5.049420 4.694513 5.099547 5.380121 44 H 2.728890 1.090528 2.193459 2.812005 4.226499 45 H 3.310098 1.091126 2.181744 2.752677 4.187708 46 H 5.986653 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233669 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692906 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716843 1.403169 22 C 5.971915 4.410206 3.771789 2.451261 2.424102 23 C 6.314545 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942850 3.760014 2.451291 2.424686 25 C 4.148505 3.760417 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202887 6.705507 27 C 4.868909 7.214645 6.516518 10.420477 7.309295 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577103 8.976994 8.524248 12.810471 9.495460 30 C 5.864677 8.201589 7.933837 12.642360 9.045036 31 C 4.513858 6.829843 6.574512 11.406908 7.713147 32 H 6.755928 7.922122 7.025832 8.792064 7.098697 33 H 5.677230 7.564809 7.155649 11.189728 8.006911 34 H 2.414119 4.133193 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611605 2.942188 37 H 4.824492 2.746919 2.727942 4.584454 2.163160 38 H 6.862470 5.077763 4.648322 2.672958 3.409026 39 H 6.175169 5.882380 4.631259 2.673436 3.409732 40 H 3.766757 4.026800 2.681295 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648544 6.840815 42 H 7.644918 10.048519 9.604235 13.825682 10.568112 43 H 6.509880 8.765172 8.638859 13.542564 9.826035 44 H 3.360271 5.081042 4.953763 9.799816 6.063670 45 H 2.558333 3.871803 3.485470 8.044568 4.414994 46 H 2.756293 4.798087 4.169255 8.518665 5.050782 47 H 2.703063 4.532834 4.421248 9.433388 5.597162 48 H 3.435157 5.726934 5.397137 10.189872 6.503154 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968320 9.000100 8.949856 7.850087 6.650117 27 C 8.627755 9.521525 9.269804 8.058634 6.990206 28 C 10.014054 10.905868 10.628788 9.396874 8.355499 29 C 10.780574 11.773515 11.623184 10.445099 9.320353 30 C 10.267470 11.363730 11.377371 10.291973 9.074164 31 C 8.911812 10.034686 10.111074 9.076991 7.824278 32 H 7.857764 8.289005 8.012309 7.262508 6.775595 33 H 9.011320 9.968475 10.027292 9.136147 8.088007 34 H 5.030855 5.921357 5.768619 4.661691 3.471561 35 H 6.797869 8.064045 8.383722 7.524545 6.151345 36 H 2.940017 4.261491 5.278811 5.290277 4.290415 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175356 8.952805 8.569354 7.307107 6.342386 42 H 11.859164 12.839660 12.659855 11.461976 10.360765 43 H 11.003049 12.152184 12.248667 11.208360 9.956994 44 H 7.009280 8.164472 8.485026 7.726627 6.497980 45 H 5.333820 6.431476 6.739752 6.042057 4.861264 46 H 6.415249 7.394215 7.256330 6.089874 4.862526 47 H 6.811408 7.960728 8.092715 7.110436 5.798619 48 H 7.818391 8.910810 8.889419 7.764968 6.488757 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510035 5.415696 6.192601 6.978570 7.052521 33 H 3.027599 3.504090 3.871755 3.856789 3.417809 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761654 4.047870 5.008919 5.062019 4.101706 36 H 7.271860 8.290301 9.587221 10.018907 9.199187 37 H 8.272509 9.073962 10.447298 11.099700 10.461644 38 H 9.975716 10.540558 11.925871 12.764773 12.310686 39 H 8.076074 8.098257 9.380638 10.521385 10.511069 40 H 5.840831 6.068428 7.411611 8.423076 8.265737 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976415 4.906602 4.958908 4.029718 45 H 3.453155 4.465322 5.684106 6.108458 5.413440 46 H 3.330104 3.685631 4.786430 5.491665 5.258169 47 H 4.009353 4.749058 5.679860 6.002817 5.434002 48 H 2.665142 3.207539 3.967090 4.283921 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367516 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428419 4.980527 4.932074 0.000000 35 H 2.821925 7.100082 4.716077 3.479358 0.000000 36 H 7.828976 8.726826 8.489371 5.173017 5.219205 37 H 9.082152 8.318479 9.186226 5.559784 6.815248 38 H 10.966878 9.037748 10.805008 6.943640 8.936750 39 H 9.374888 7.315568 9.416661 4.961790 8.060791 40 H 7.074117 6.428879 7.512054 2.703574 5.604221 41 H 3.371227 5.059703 4.087937 3.175955 4.531262 42 H 3.392060 7.736274 4.618903 6.934166 6.071242 43 H 2.137743 7.857263 3.943007 6.552919 4.572525 44 H 2.796423 5.163136 2.685935 3.641471 2.566123 45 H 4.096028 4.612436 3.793751 2.552434 3.055009 46 H 4.260370 7.308494 6.156619 2.616859 3.063773 47 H 4.433686 8.528814 6.746333 3.864070 2.517577 48 H 3.080085 7.765531 5.621136 3.718299 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324863 0.000000 38 H 4.727032 2.462671 0.000000 39 H 6.304078 4.963808 4.307661 0.000000 40 H 4.757207 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732887 9.992858 7.244890 5.378711 42 H 11.087039 12.184227 13.835390 11.496058 9.443877 43 H 9.714280 11.113987 13.068412 11.479261 9.188692 44 H 5.967052 7.011949 8.965521 8.253112 6.074397 45 H 4.770649 5.427641 7.243610 6.626987 4.574435 46 H 5.814308 6.861338 8.425341 6.309388 3.968387 47 H 5.432829 7.012112 8.900822 7.515796 5.117388 48 H 6.732152 8.111852 9.907824 8.018698 5.635108 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955476 4.508714 0.000000 45 H 4.539957 7.164073 6.067124 1.773242 0.000000 46 H 3.523944 6.455648 6.093237 4.759040 4.400001 47 H 4.917064 6.926137 6.014924 4.912515 4.844433 48 H 3.562903 5.188874 4.586885 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969624248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425589972 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000018 -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 1480. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3071 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1277 220. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000231 -0.000003045 -0.000001903 2 9 -0.000000401 -0.000001583 -0.000000952 3 9 0.000002235 0.000002682 0.000001244 4 8 0.000000643 0.000000789 0.000000207 5 7 -0.000001994 0.000001019 0.000000680 6 7 -0.000002077 0.000001343 0.000001374 7 7 -0.000002960 0.000002220 0.000001778 8 7 0.000000294 -0.000000896 -0.000000629 9 7 0.000000063 0.000001887 0.000001148 10 6 -0.000002707 0.000002139 0.000002215 11 6 -0.000002525 0.000001073 0.000001268 12 6 -0.000001467 -0.000000505 -0.000000024 13 6 0.000000203 -0.000000051 -0.000000185 14 6 0.000000748 -0.000001327 -0.000000933 15 6 0.000002322 -0.000001006 -0.000001069 16 6 0.000000397 -0.000001683 -0.000001143 17 6 -0.000000402 -0.000002529 -0.000001652 18 6 0.000000095 -0.000001454 -0.000000871 19 6 0.000000121 0.000001330 0.000000864 20 6 0.000000015 -0.000000718 -0.000000419 21 6 -0.000000710 -0.000001087 -0.000000689 22 6 -0.000000513 -0.000000531 -0.000000202 23 6 -0.000000079 0.000000680 0.000000430 24 6 0.000000737 0.000001048 0.000000540 25 6 0.000000741 0.000000345 0.000000120 26 6 0.000000493 0.000000221 0.000000078 27 6 0.000001269 0.000001297 0.000000560 28 6 0.000001290 0.000001659 0.000000948 29 6 0.000001212 0.000000940 0.000000295 30 6 0.000000532 -0.000000175 -0.000000205 31 6 0.000000026 -0.000000472 -0.000000236 32 1 -0.000002939 0.000003070 0.000002540 33 1 -0.000002222 0.000000720 0.000000980 34 1 0.000000589 0.000000354 0.000000315 35 1 0.000000334 -0.000001954 -0.000001340 36 1 -0.000000673 -0.000003203 -0.000001871 37 1 -0.000001329 -0.000001924 -0.000000986 38 1 -0.000001253 -0.000000756 -0.000000259 39 1 0.000001348 0.000001873 0.000000954 40 1 0.000001310 0.000000685 0.000000164 41 1 0.000001450 0.000001886 0.000000915 42 1 0.000001372 0.000001226 0.000000536 43 1 0.000000153 -0.000000747 -0.000000517 44 1 -0.000001841 -0.000000997 -0.000000359 45 1 -0.000001708 -0.000000581 -0.000000032 46 1 0.000002712 -0.000000409 -0.000000798 47 1 0.000002720 -0.000001933 -0.000001767 48 1 0.000002609 -0.000000922 -0.000001111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003203 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000046 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 17 113 DE= -1.73D-11 DEPred=-9.46D-12 R= 1.83D+00 Trust test= 1.83D+00 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00268 0.00293 0.00348 0.00499 0.00712 Eigenvalues --- 0.00888 0.00968 0.01498 0.01630 0.01655 Eigenvalues --- 0.01814 0.01901 0.02045 0.02065 0.02125 Eigenvalues --- 0.02139 0.02159 0.02171 0.02181 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02243 0.02289 0.02307 0.02444 Eigenvalues --- 0.02492 0.02616 0.03229 0.03591 0.04700 Eigenvalues --- 0.04833 0.04944 0.05231 0.05543 0.05576 Eigenvalues --- 0.05641 0.06071 0.06482 0.06927 0.07232 Eigenvalues --- 0.07424 0.08418 0.08523 0.09384 0.12743 Eigenvalues --- 0.15328 0.15661 0.15820 0.15902 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16017 Eigenvalues --- 0.16036 0.16108 0.16156 0.17185 0.18506 Eigenvalues --- 0.19402 0.20690 0.21140 0.22010 0.22136 Eigenvalues --- 0.22717 0.22979 0.23460 0.23741 0.24012 Eigenvalues --- 0.24421 0.24759 0.24914 0.24967 0.25074 Eigenvalues --- 0.25242 0.25547 0.25770 0.25937 0.27579 Eigenvalues --- 0.28298 0.29609 0.29827 0.30283 0.30677 Eigenvalues --- 0.31851 0.33595 0.34396 0.34470 0.34579 Eigenvalues --- 0.34624 0.34766 0.34960 0.34996 0.35303 Eigenvalues --- 0.35365 0.35388 0.35405 0.35431 0.35453 Eigenvalues --- 0.35675 0.35926 0.36055 0.36625 0.37009 Eigenvalues --- 0.41154 0.41481 0.42284 0.42407 0.42481 Eigenvalues --- 0.42893 0.44109 0.45383 0.46320 0.46670 Eigenvalues --- 0.46874 0.46982 0.47254 0.47336 0.47818 Eigenvalues --- 0.48113 0.48531 0.49454 0.50594 0.52519 Eigenvalues --- 0.53193 0.54233 0.54809 0.55976 0.59450 Eigenvalues --- 0.64035 0.67645 1.25968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-3.02460205D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.68262129D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 -0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 -0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 -0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 -0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 -0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000020 0.000004 NO Predicted change in Energy=-9.631463D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995619 7.983390 6.705348 2 9 0 -2.015820 10.796386 2.824371 3 9 0 2.461918 9.478501 0.052747 4 8 0 1.049063 8.394232 4.505521 5 7 0 1.083582 11.158341 5.096598 6 7 0 2.107075 10.873410 5.928123 7 7 0 2.704423 12.485604 4.457003 8 7 0 -0.529293 7.361547 6.476196 9 7 0 3.815243 4.266426 11.913516 10 6 0 3.051366 11.696195 5.506323 11 6 0 1.457781 12.111894 4.225241 12 6 0 -0.144641 10.403713 5.144057 13 6 0 -0.084434 9.167517 4.203925 14 6 0 -1.387740 8.321466 4.371863 15 6 0 -1.376295 7.099204 3.446650 16 6 0 -1.519538 7.873710 5.799364 17 6 0 -2.201484 7.296353 8.061291 18 6 0 -0.888086 7.035864 7.764223 19 6 0 3.016499 4.738414 11.211702 20 6 0 0.111993 6.451374 8.664038 21 6 0 -0.089769 6.418190 10.052229 22 6 0 0.857434 5.854177 10.892029 23 6 0 2.034939 5.317651 10.349718 24 6 0 2.252405 5.352665 8.964997 25 6 0 1.295648 5.915974 8.134336 26 6 0 0.061840 9.644872 2.768034 27 6 0 1.202557 9.324516 2.032182 28 6 0 1.349017 9.801979 0.737673 29 6 0 0.392153 10.601098 0.127936 30 6 0 -0.751293 10.927087 0.851524 31 6 0 -0.895473 10.448476 2.144774 32 1 0 4.023666 11.731608 5.978913 33 1 0 0.798736 12.498501 3.461022 34 1 0 0.851651 7.943410 5.351502 35 1 0 -2.242822 8.955944 4.124738 36 1 0 -2.739596 7.103865 8.978924 37 1 0 -0.985769 6.852625 10.484250 38 1 0 0.697630 5.833822 11.965116 39 1 0 3.164657 4.936630 8.549745 40 1 0 1.455233 5.938312 7.061678 41 1 0 1.971926 8.707471 2.479589 42 1 0 0.541102 10.957481 -0.885613 43 1 0 -1.532116 11.548536 0.425908 44 1 0 -0.974364 11.057407 4.872953 45 1 0 -0.277742 10.078346 6.177002 46 1 0 -0.497668 6.482882 3.650288 47 1 0 -2.273075 6.493707 3.600653 48 1 0 -1.346256 7.412244 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241476 4.795727 0.000000 5 N 5.413711 3.860093 5.492004 2.826811 0.000000 6 N 5.915554 5.161150 6.049109 3.047869 1.349132 7 N 7.603648 5.272537 5.338440 4.413830 2.190396 8 N 2.553814 5.229122 7.395238 2.727858 4.349748 9 N 9.344982 12.619598 13.025938 8.920142 10.071288 10 C 7.196431 5.803352 5.916680 3.989207 2.080706 11 C 6.559593 3.969749 5.035152 3.750549 1.344824 12 C 4.052613 3.006068 5.794100 2.422947 1.442306 13 C 4.016749 2.878652 4.879846 1.404900 2.474774 14 C 2.853897 2.985707 5.900285 2.441551 3.831518 15 C 3.744744 3.803338 5.649028 2.946297 5.024929 16 C 1.735412 4.199871 7.172932 2.922787 4.249578 17 C 1.715008 6.301590 9.520812 4.941143 5.873331 18 C 2.541795 6.309949 8.755333 4.027015 5.291362 19 C 8.184294 11.505242 12.136649 7.887247 9.074477 20 C 3.980050 7.583432 9.425496 4.684662 5.985495 21 C 4.700578 8.667192 10.764118 5.997303 6.957303 22 C 6.075184 9.887777 11.541236 6.875761 7.859537 23 C 6.759742 10.151652 11.114072 6.677719 7.912901 24 C 6.290349 9.249819 9.823168 5.530469 7.073651 25 C 4.973047 7.935992 8.908640 4.401235 6.062610 26 C 5.254619 2.376096 3.627787 2.357450 2.959182 27 C 6.423533 3.626557 2.351142 2.646959 3.573193 28 C 7.602386 4.082313 1.346221 4.033411 4.572789 29 C 7.848041 3.620392 2.355802 4.946214 5.047395 30 C 6.926010 2.346963 3.614025 4.796700 4.630432 31 C 5.593398 1.355755 4.073021 3.684327 3.624063 32 H 7.990444 6.877584 6.529547 4.707145 3.122692 33 H 6.731197 3.350261 4.847980 4.242483 2.133606 34 H 4.078724 4.769513 5.746848 0.978721 3.233350 35 H 2.858691 2.264887 6.244098 3.361105 4.106097 36 H 2.451175 7.213674 10.600532 6.002526 6.791754 37 H 4.426989 8.676866 11.295930 6.500946 7.200569 38 H 6.776864 10.749096 12.581769 7.894603 8.699195 39 H 7.115726 9.692987 9.660300 5.725950 7.413824 40 H 4.911151 7.321466 7.916531 3.567977 5.590024 41 H 6.561848 4.514926 2.593094 2.248154 3.693867 42 H 8.886861 4.508634 2.599507 5.991043 6.010114 43 H 7.367732 2.559751 4.514045 5.766746 5.367446 44 H 4.110076 2.312888 6.126610 3.364782 2.072521 45 H 3.472009 3.844039 6.735878 2.718547 2.046183 46 H 4.221929 4.646853 5.538518 2.603279 5.143159 47 H 3.518574 4.379708 6.626975 3.932860 5.938334 48 H 4.645936 3.475777 4.927480 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425382 6.386707 0.000000 9 N 9.077170 11.152954 7.617035 0.000000 10 C 1.321581 1.358163 5.705344 9.840584 0.000000 11 C 2.203459 1.321926 5.619704 11.234704 2.086501 12 C 2.430144 3.594924 3.343251 9.958542 3.466440 13 C 3.268890 4.341829 2.936434 9.933075 4.233639 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704051 6.832743 3.156641 10.327852 6.706620 16 C 4.708195 6.396354 1.304223 8.880048 5.965771 17 C 5.992447 7.999197 2.304994 7.760226 7.312927 18 C 5.202789 7.317342 1.376159 6.856218 6.506618 19 C 8.147480 10.283107 6.471358 1.163318 8.997960 20 C 5.569559 7.799472 2.454855 5.389542 6.791114 21 C 6.456265 8.713643 3.724394 4.831521 7.641291 22 C 7.169008 9.423203 4.867726 3.508992 8.243079 23 C 7.100857 9.303324 5.075132 2.592301 8.073253 24 C 6.302568 8.450157 4.238819 3.509436 7.269191 25 C 5.486525 7.659469 2.858237 4.832346 6.587864 26 C 3.959603 4.231504 4.394710 11.254135 4.543503 27 C 4.289006 4.257679 5.157694 11.403998 4.594846 28 C 5.353819 4.782508 6.512634 12.713146 5.406113 29 C 6.054525 5.257260 7.186387 13.811065 6.098991 30 C 5.826234 5.231676 6.663280 13.696180 6.059612 31 C 4.848669 4.738728 5.331458 12.483466 5.332387 32 H 2.100572 2.150610 6.330415 9.538967 1.081648 33 H 3.230984 2.150299 6.102724 12.178301 3.146632 34 H 3.239365 4.986424 1.873635 8.084747 4.352713 35 H 5.084336 6.086390 3.317776 10.925054 6.119329 36 H 6.856171 8.890907 3.348953 7.721970 8.166009 37 H 6.818408 9.037460 4.065940 5.637459 8.033579 38 H 7.989322 10.229622 5.828166 3.489829 9.034572 39 H 6.575466 8.599382 4.881096 3.491045 7.413972 40 H 5.105393 7.156245 2.511321 5.648468 6.174138 41 H 4.074548 4.326778 4.903110 10.588659 4.388482 42 H 6.991876 5.963109 8.262731 14.809049 6.906806 43 H 6.631280 5.922507 7.425801 14.614668 6.844028 44 H 3.262284 3.968152 4.053130 10.891615 4.125010 45 H 2.526147 4.200785 2.744775 9.134469 3.761676 46 H 5.590166 6.851048 2.959529 9.580962 6.574127 47 H 6.616996 7.836559 3.473136 10.541921 7.684213 48 H 6.029471 6.810230 4.157806 11.271595 6.880556 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323890 1.554237 0.000000 14 C 4.741924 2.545060 1.562885 0.000000 15 C 5.810788 3.913814 2.553485 1.532995 0.000000 16 C 5.413363 2.953080 2.505770 1.501871 2.481056 17 C 7.162049 4.732499 4.781467 3.914705 4.691984 18 C 6.617671 4.331327 4.226763 3.662040 4.345549 19 C 10.276597 8.882834 8.851083 8.889262 9.228543 20 C 7.318166 5.298784 5.225765 4.916219 5.464048 21 C 8.292585 6.322781 6.462313 6.129743 6.764067 22 C 9.163270 7.398758 7.523036 7.323994 7.872313 23 C 9.165373 7.597204 7.555394 7.514811 7.903340 24 C 8.293606 6.771891 6.533125 6.569728 6.831546 25 C 7.327806 5.581756 5.284438 5.209911 5.523922 26 C 3.187210 2.502790 1.520213 2.534749 3.001529 27 C 3.555858 3.558563 2.529320 3.631783 3.688253 28 C 4.184575 4.691408 3.804238 4.784255 4.697965 29 C 4.495106 5.048621 4.346950 5.135723 5.138534 30 C 4.203064 4.366667 3.844396 4.425733 4.666690 31 C 3.554309 3.092159 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157677 6.595073 7.551893 33 H 1.080665 2.847930 3.525245 4.801867 5.820942 34 H 4.360289 2.662466 1.921360 2.473356 3.050391 35 H 4.864627 2.745434 2.170178 1.093068 2.158276 36 H 8.080584 5.685860 5.840305 4.953290 5.697777 37 H 8.532646 6.468028 6.753785 6.299235 7.052739 38 H 9.994883 8.253495 8.482996 8.258004 8.858138 39 H 8.549806 7.241490 6.880636 7.045292 7.165092 40 H 6.794005 5.116315 4.578765 4.582251 4.736417 41 H 3.860278 3.802168 2.722792 3.875185 3.838270 42 H 5.319192 6.093752 5.431267 6.189512 6.109927 43 H 4.867422 5.049419 4.694513 5.099548 5.380122 44 H 2.728883 1.090528 2.193458 2.812000 4.226494 45 H 3.310095 1.091126 2.181745 2.752681 4.187711 46 H 5.986663 4.210569 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769032 4.233667 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032218 2.500760 3.716843 1.403169 22 C 5.971913 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942847 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420475 7.309294 28 C 6.129236 8.515844 7.875813 11.752679 8.693908 29 C 6.577104 8.976993 8.524247 12.810469 9.495459 30 C 5.864677 8.201587 7.933835 12.642358 9.045035 31 C 4.513857 6.829841 6.574511 11.406907 7.713146 32 H 6.755939 7.922138 7.025855 8.792111 7.098728 33 H 5.677229 7.564796 7.155649 11.189748 8.006918 34 H 2.414120 4.133192 3.109911 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824488 2.746924 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409025 39 H 6.175170 5.882377 4.631258 2.673435 3.409732 40 H 3.766758 4.026796 2.681293 4.593474 2.152925 41 H 4.889415 7.110837 6.237091 9.648541 6.840814 42 H 7.644919 10.048518 9.604235 13.825679 10.568111 43 H 6.509880 8.765169 8.638857 13.542563 9.826034 44 H 3.360264 5.081029 4.953756 9.799816 6.063665 45 H 2.558336 3.871797 3.485468 8.044569 4.414993 46 H 2.756293 4.798091 4.169254 8.518658 5.050779 47 H 2.703065 4.532842 4.421250 9.433383 5.597161 48 H 3.435157 5.726937 5.397136 10.189866 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968310 9.000091 8.949854 7.850094 6.650125 27 C 8.627745 9.521515 9.269801 8.058642 6.990215 28 C 10.014044 10.905858 10.628786 9.396881 8.355507 29 C 10.780564 11.773506 11.623183 10.445106 9.320361 30 C 10.267460 11.363722 11.377370 10.291979 9.074171 31 C 8.911802 10.034677 10.111072 9.076997 7.824285 32 H 7.857776 8.289024 8.012353 7.262573 6.775656 33 H 9.011306 9.968468 10.027309 9.136185 8.088043 34 H 5.030845 5.921349 5.768617 4.661698 3.471570 35 H 6.797866 8.064042 8.383722 7.524547 6.151347 36 H 2.940021 4.261493 5.278809 5.290272 4.290409 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175346 8.952795 8.569352 7.307114 6.342395 42 H 11.859154 12.839651 12.659853 11.461983 10.360773 43 H 11.003039 12.152176 12.248666 11.208366 9.957001 44 H 7.009261 8.164457 8.485025 7.726639 6.497992 45 H 5.333803 6.431462 6.739752 6.042071 4.861280 46 H 6.415249 7.394213 7.256323 6.089863 4.862516 47 H 6.811414 7.960732 8.092711 7.110425 5.798607 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510016 5.415665 6.192560 6.978529 7.052489 33 H 3.027614 3.504116 3.871778 3.856800 3.417808 34 H 3.192660 3.612266 4.998906 5.878782 5.632190 35 H 2.761654 4.047872 5.008921 5.062021 4.101706 36 H 7.271858 8.290301 9.587220 10.018906 9.199185 37 H 8.272492 9.073944 10.447281 11.099683 10.461627 38 H 9.975703 10.540544 11.925856 12.764758 12.310672 39 H 8.076088 8.098272 9.380652 10.521399 10.511082 40 H 5.840848 6.068447 7.411629 8.423092 8.265752 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976414 4.906601 4.958908 4.029719 45 H 3.453155 4.465319 5.684102 6.108456 5.413440 46 H 3.330105 3.685636 4.786437 5.491670 5.258171 47 H 4.009355 4.749063 5.679865 6.002821 5.434004 48 H 2.665143 3.207544 3.967096 4.283926 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367494 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428420 4.980539 4.932096 0.000000 35 H 2.821925 7.100081 4.716069 3.479359 0.000000 36 H 7.828974 8.726842 8.489354 5.173015 5.219205 37 H 9.082135 8.318471 9.186191 5.559769 6.815243 38 H 10.966865 9.037755 10.804989 6.943628 8.936746 39 H 9.374901 7.315654 9.416718 4.961803 8.060794 40 H 7.074132 6.428958 7.512110 2.703596 5.604225 41 H 3.371227 5.059675 4.087969 3.175955 4.531264 42 H 3.392061 7.736229 4.618912 6.934166 6.071244 43 H 2.137743 7.857232 3.942997 6.552919 4.572525 44 H 2.796423 5.163138 2.685923 3.641471 2.566118 45 H 4.096029 4.612442 3.793745 2.552436 3.055015 46 H 4.260371 7.308494 6.156635 2.616855 3.063772 47 H 4.433686 8.528814 6.746338 3.864068 2.517577 48 H 3.080085 7.765521 5.621145 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757199 4.302147 4.962720 2.477870 0.000000 41 H 8.186047 8.732870 9.992843 7.244905 5.378732 42 H 11.087039 12.184210 13.835375 11.496072 9.443894 43 H 9.714278 11.113970 13.068399 11.479273 9.188706 44 H 5.967038 7.011917 8.965499 8.253133 6.074421 45 H 4.770643 5.427611 7.243590 6.627010 4.574465 46 H 5.814313 6.861341 8.425342 6.309374 3.968370 47 H 5.432839 7.012125 8.900830 7.515779 5.117367 48 H 6.732157 8.111853 9.907824 8.018688 5.635097 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955476 4.508714 0.000000 45 H 4.539952 7.164071 6.067125 1.773242 0.000000 46 H 3.523951 6.455654 6.093239 4.759036 4.400002 47 H 4.917069 6.926143 6.014925 4.912510 4.844437 48 H 3.562908 5.188880 4.586887 4.420657 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970554791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426520254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.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 3.33D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1103 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1277 220. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000239 -0.000003014 -0.000001896 2 9 -0.000000502 -0.000001543 -0.000000896 3 9 0.000002126 0.000002689 0.000001318 4 8 0.000000651 0.000000751 0.000000432 5 7 -0.000002053 0.000000613 0.000000932 6 7 -0.000002317 0.000001511 0.000001325 7 7 -0.000002733 0.000002220 0.000001959 8 7 0.000000411 -0.000000861 -0.000000727 9 7 0.000000143 0.000001865 0.000001227 10 6 -0.000002726 0.000002271 0.000001979 11 6 -0.000002353 0.000001089 0.000001192 12 6 -0.000001378 -0.000000301 0.000000055 13 6 0.000000040 -0.000000163 -0.000000113 14 6 0.000000800 -0.000001232 -0.000000978 15 6 0.000002280 -0.000001161 -0.000001203 16 6 0.000000435 -0.000001650 -0.000001079 17 6 -0.000000365 -0.000002593 -0.000001557 18 6 0.000000003 -0.000001419 -0.000000918 19 6 -0.000000148 0.000001434 0.000000645 20 6 0.000000012 -0.000000709 -0.000000525 21 6 -0.000000694 -0.000001169 -0.000000476 22 6 -0.000000635 -0.000000488 -0.000000198 23 6 0.000000200 0.000000568 0.000000436 24 6 0.000000773 0.000001048 0.000000675 25 6 0.000000812 0.000000378 0.000000096 26 6 0.000000530 0.000000192 0.000000012 27 6 0.000001144 0.000001296 0.000000650 28 6 0.000001512 0.000001650 0.000000716 29 6 0.000001133 0.000000926 0.000000378 30 6 0.000000430 -0.000000153 -0.000000157 31 6 0.000000210 -0.000000497 -0.000000387 32 1 -0.000003005 0.000003043 0.000002538 33 1 -0.000002288 0.000000739 0.000000881 34 1 0.000000533 0.000000495 0.000000134 35 1 0.000000375 -0.000001964 -0.000001323 36 1 -0.000000745 -0.000003177 -0.000001912 37 1 -0.000001330 -0.000001971 -0.000000992 38 1 -0.000001281 -0.000000776 -0.000000272 39 1 0.000001343 0.000001921 0.000000932 40 1 0.000001328 0.000000692 0.000000184 41 1 0.000001471 0.000001880 0.000000918 42 1 0.000001392 0.000001224 0.000000507 43 1 0.000000182 -0.000000749 -0.000000515 44 1 -0.000001827 -0.000001014 -0.000000262 45 1 -0.000001702 -0.000000669 -0.000000104 46 1 0.000002715 -0.000000403 -0.000000786 47 1 0.000002736 -0.000001895 -0.000001750 48 1 0.000002604 -0.000000924 -0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003177 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000036 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 17 114 DE= 6.37D-12 DEPred=-9.63D-12 R=-6.61D-01 Trust test=-6.61D-01 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00248 0.00287 0.00346 0.00456 0.00788 Eigenvalues --- 0.00886 0.00969 0.01496 0.01635 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02181 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02291 0.02309 0.02449 Eigenvalues --- 0.02492 0.02600 0.03230 0.03590 0.04699 Eigenvalues --- 0.04833 0.04941 0.05235 0.05548 0.05589 Eigenvalues --- 0.05641 0.06076 0.06475 0.06951 0.07365 Eigenvalues --- 0.07449 0.08457 0.08536 0.09390 0.12759 Eigenvalues --- 0.15366 0.15683 0.15831 0.15901 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16019 Eigenvalues --- 0.16041 0.16106 0.16164 0.17228 0.18467 Eigenvalues --- 0.19451 0.20624 0.21249 0.22018 0.22108 Eigenvalues --- 0.22672 0.22981 0.23473 0.23742 0.24024 Eigenvalues --- 0.24416 0.24754 0.24919 0.24969 0.25076 Eigenvalues --- 0.25244 0.25570 0.25789 0.25940 0.27624 Eigenvalues --- 0.28305 0.29611 0.29819 0.30282 0.30668 Eigenvalues --- 0.31873 0.33597 0.34405 0.34469 0.34590 Eigenvalues --- 0.34619 0.34769 0.34958 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35411 0.35430 0.35454 Eigenvalues --- 0.35674 0.35925 0.36065 0.36630 0.37000 Eigenvalues --- 0.41032 0.41494 0.42249 0.42418 0.42529 Eigenvalues --- 0.42910 0.44194 0.45381 0.46384 0.46685 Eigenvalues --- 0.46879 0.47014 0.47254 0.47355 0.47816 Eigenvalues --- 0.48117 0.48621 0.49447 0.50546 0.52438 Eigenvalues --- 0.53214 0.54225 0.54764 0.56000 0.59468 Eigenvalues --- 0.64204 0.67664 1.25952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.91815962D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.47728187D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 -0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 -0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 -0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 -0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 0.00000 0.00000 0.00000 0.00000 1.90214 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 -0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 -0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 -0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 -0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 A69 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 -0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 -0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00001 -0.00001 3.14068 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 0.00000 0.00000 -2.93627 D8 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06121 -0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05365 0.00000 0.00000 -0.00000 -0.00000 -3.05365 D13 0.09598 0.00000 0.00000 -0.00000 -0.00000 0.09598 D14 -1.55612 -0.00000 0.00000 -0.00002 -0.00002 -1.55614 D15 2.58756 -0.00000 0.00000 -0.00002 -0.00002 2.58754 D16 0.53857 -0.00000 0.00000 -0.00002 -0.00002 0.53854 D17 1.47769 -0.00000 0.00000 -0.00002 -0.00002 1.47767 D18 -0.66181 -0.00000 0.00000 -0.00002 -0.00002 -0.66184 D19 -2.71081 -0.00000 0.00000 -0.00002 -0.00002 -2.71083 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D21 3.12922 -0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00877 D27 3.13441 0.00000 0.00000 0.00001 0.00001 3.13442 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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-0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000025 0.000004 NO Predicted change in Energy=-1.266775D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983384 6.705346 2 9 0 -2.015820 10.796398 2.824374 3 9 0 2.461897 9.478481 0.052731 4 8 0 1.049061 8.394237 4.505518 5 7 0 1.083592 11.158335 5.096602 6 7 0 2.107068 10.873408 5.928148 7 7 0 2.704455 12.485574 4.457014 8 7 0 -0.529292 7.361555 6.476197 9 7 0 3.815249 4.266444 11.913520 10 6 0 3.051374 11.696177 5.506351 11 6 0 1.457814 12.111872 4.225237 12 6 0 -0.144639 10.403718 5.144054 13 6 0 -0.084436 9.167521 4.203923 14 6 0 -1.387742 8.321473 4.371863 15 6 0 -1.376303 7.099211 3.446650 16 6 0 -1.519538 7.873716 5.799364 17 6 0 -2.201487 7.296345 8.061287 18 6 0 -0.888086 7.035865 7.764222 19 6 0 3.016504 4.738429 11.211704 20 6 0 0.111994 6.451378 8.664037 21 6 0 -0.089785 6.418159 10.052225 22 6 0 0.857419 5.854149 10.892026 23 6 0 2.034944 5.317662 10.349719 24 6 0 2.252427 5.352709 8.965002 25 6 0 1.295668 5.916015 8.134341 26 6 0 0.061834 9.644874 2.768030 27 6 0 1.202546 9.324510 2.032173 28 6 0 1.349002 9.801968 0.737662 29 6 0 0.392139 10.601090 0.127927 30 6 0 -0.751302 10.927088 0.851521 31 6 0 -0.895477 10.448481 2.144772 32 1 0 4.023666 11.731588 5.978957 33 1 0 0.798785 12.498472 3.461001 34 1 0 0.851649 7.943417 5.351499 35 1 0 -2.242824 8.955952 4.124741 36 1 0 -2.739602 7.103853 8.978918 37 1 0 -0.985801 6.852564 10.484245 38 1 0 0.697601 5.833768 11.965110 39 1 0 3.164694 4.936704 8.549753 40 1 0 1.455268 5.938377 7.061685 41 1 0 1.971914 8.707462 2.479577 42 1 0 0.541084 10.957469 -0.885623 43 1 0 -1.532124 11.548540 0.425907 44 1 0 -0.974355 11.057419 4.872950 45 1 0 -0.277744 10.078349 6.176999 46 1 0 -0.497676 6.482887 3.650284 47 1 0 -2.273083 6.493715 3.600657 48 1 0 -1.346267 7.412251 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892341 0.000000 3 F 8.733677 5.428523 0.000000 4 O 4.622500 4.241476 4.795728 0.000000 5 N 5.413719 3.860100 5.492019 2.826802 0.000000 6 N 5.915549 5.161158 6.049153 3.047875 1.349132 7 N 7.603656 5.272554 5.338460 4.413810 2.190396 8 N 2.553814 5.229122 7.395236 2.727858 4.349737 9 N 9.344982 12.619597 13.025944 8.920144 10.071270 10 C 7.196429 5.803366 5.916725 3.989202 2.080706 11 C 6.559607 3.969763 5.035150 3.750526 1.344824 12 C 4.052623 3.006066 5.794106 2.422945 1.442306 13 C 4.016753 2.878651 4.879847 1.404900 2.474774 14 C 2.853896 2.985709 5.900279 2.441551 3.831517 15 C 3.744737 3.803341 5.649017 2.946300 5.024929 16 C 1.735412 4.199873 7.172928 2.922787 4.249574 17 C 1.715008 6.301595 9.520811 4.941146 5.873335 18 C 2.541795 6.309952 8.755333 4.027017 5.291358 19 C 8.184294 11.505241 12.136654 7.887249 9.074459 20 C 3.980050 7.583433 9.425497 4.684664 5.985486 21 C 4.700577 8.667203 10.764132 5.997317 6.957318 22 C 6.075184 9.887787 11.541250 6.875773 7.859547 23 C 6.759743 10.151652 11.114076 6.677722 7.912886 24 C 6.290351 9.249810 9.823159 5.530459 7.073612 25 C 4.973049 7.935983 8.908629 4.401222 6.062569 26 C 5.254621 2.376096 3.627787 2.357451 2.959189 27 C 6.423533 3.626557 2.351142 2.646960 3.573204 28 C 7.602385 4.082314 1.346220 4.033412 4.572804 29 C 7.848040 3.620392 2.355802 4.946215 5.047411 30 C 6.926011 2.346963 3.614025 4.796701 4.630446 31 C 5.593402 1.355755 4.073021 3.684327 3.624073 32 H 7.990437 6.877599 6.529608 4.707145 3.122692 33 H 6.731220 3.350276 4.847947 4.242452 2.133606 34 H 4.078725 4.769512 5.746849 0.978721 3.233337 35 H 2.858691 2.264890 6.244093 3.361104 4.106098 36 H 2.451174 7.213679 10.600531 6.002530 6.791760 37 H 4.426987 8.676888 11.295953 6.500969 7.200607 38 H 6.776862 10.749111 12.581791 7.894621 8.699218 39 H 7.115729 9.692972 9.660282 5.725930 7.413766 40 H 4.911156 7.321449 7.916507 3.567946 5.589960 41 H 6.561846 4.514926 2.593094 2.248155 3.693875 42 H 8.886860 4.508634 2.599507 5.991044 6.010132 43 H 7.367735 2.559751 4.514045 5.766747 5.367460 44 H 4.110095 2.312887 6.126613 3.364782 2.072522 45 H 3.472016 3.844033 6.735884 2.718547 2.046182 46 H 4.221922 4.646855 5.538506 2.603282 5.143156 47 H 3.518561 4.379712 6.626963 3.932861 5.938333 48 H 4.645930 3.475781 4.927469 3.337083 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425366 6.386688 0.000000 9 N 9.077143 11.152912 7.617036 0.000000 10 C 1.321581 1.358163 5.705324 9.840542 0.000000 11 C 2.203459 1.321926 5.619690 11.234675 2.086501 12 C 2.430143 3.594925 3.343250 9.958540 3.466440 13 C 3.268898 4.341825 2.936434 9.933076 4.233642 14 C 4.598706 5.838927 2.467104 10.019529 5.690470 15 C 5.704057 6.832739 3.156645 10.327859 6.706623 16 C 4.708186 6.396347 1.304223 8.880049 5.965761 17 C 5.992437 7.999197 2.304994 7.760226 7.312918 18 C 5.202773 7.317329 1.376160 6.856218 6.506600 19 C 8.147454 10.283067 6.471359 1.163318 8.997918 20 C 5.569539 7.799450 2.454856 5.389543 6.791087 21 C 6.456269 8.713649 3.724398 4.831520 7.641291 22 C 7.169007 9.423201 4.867729 3.508991 8.243071 23 C 7.100831 9.303289 5.075133 2.592300 8.073215 24 C 6.302517 8.450091 4.238818 3.509436 7.269124 25 C 5.486474 7.659407 2.858235 4.832346 6.587800 26 C 3.959624 4.231511 4.394710 11.254138 4.543522 27 C 4.289040 4.257689 5.157693 11.404002 4.594876 28 C 5.353858 4.782529 6.512633 12.713151 5.406154 29 C 6.054560 5.257289 7.186386 13.811069 6.099032 30 C 5.826261 5.231704 6.663280 13.696182 6.059645 31 C 4.848688 4.738747 5.331458 12.483468 5.332410 32 H 2.100572 2.150610 6.330392 9.538913 1.081648 33 H 3.230983 2.150299 6.102713 12.178277 3.146632 34 H 3.239359 4.986400 1.873635 8.084750 4.352698 35 H 5.084336 6.086395 3.317776 10.925055 6.119331 36 H 6.856162 8.890911 3.348954 7.721972 8.166001 37 H 6.818434 9.037494 4.065946 5.637457 8.033604 38 H 7.989335 10.229638 5.828170 3.489828 9.034581 39 H 6.575396 8.599289 4.881093 3.491046 7.413880 40 H 5.105318 7.156156 2.511316 5.648467 6.174049 41 H 4.074583 4.326778 4.903108 10.588664 4.388509 42 H 6.991914 5.963142 8.262730 14.809053 6.906851 43 H 6.631303 5.922539 7.425801 14.614670 6.844060 44 H 3.262280 3.968158 4.053133 10.891615 4.125010 45 H 2.526138 4.200784 2.744771 9.134468 3.761670 46 H 5.590172 6.851037 2.959534 9.580971 6.574126 47 H 6.616997 7.836556 3.473138 10.541927 7.684213 48 H 6.029484 6.810232 4.157810 11.271603 6.880567 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323882 1.554238 0.000000 14 C 4.741921 2.545061 1.562885 0.000000 15 C 5.810782 3.913815 2.553485 1.532995 0.000000 16 C 5.413360 2.953082 2.505770 1.501871 2.481056 17 C 7.162057 4.732509 4.781471 3.914705 4.691979 18 C 6.617666 4.331331 4.226765 3.662041 4.345549 19 C 10.276570 8.882832 8.851085 8.889264 9.228549 20 C 7.318154 5.298786 5.225767 4.916221 5.464050 21 C 8.292600 6.322802 6.462327 6.129748 6.764065 22 C 9.163276 7.398775 7.523048 7.323999 7.872313 23 C 9.165350 7.597203 7.555396 7.514813 7.903346 24 C 8.293555 6.771872 6.533116 6.569727 6.831556 25 C 7.327757 5.581736 5.284427 5.209909 5.523932 26 C 3.187207 2.502792 1.520213 2.534747 3.001527 27 C 3.555851 3.558567 2.529321 3.631780 3.688246 28 C 4.184576 4.691414 3.804239 4.784251 4.697957 29 C 4.495117 5.048625 4.346950 5.135720 5.138527 30 C 4.203079 4.366670 3.844396 4.425731 4.666687 31 C 3.554319 3.092160 2.557097 3.118721 3.625423 32 H 3.131093 4.453657 5.157683 6.595073 7.551898 33 H 1.080665 2.847931 3.525230 4.801864 5.820931 34 H 4.360266 2.662462 1.921359 2.473355 3.050394 35 H 4.864632 2.745434 2.170177 1.093068 2.158276 36 H 8.080596 5.685871 5.840309 4.953289 5.697771 37 H 8.532687 6.468066 6.753809 6.299243 7.052734 38 H 9.994906 8.253521 8.483014 8.258010 8.858136 39 H 8.549731 7.241458 6.880618 7.045289 7.165106 40 H 6.793929 5.116276 4.578741 4.582247 4.736433 41 H 3.860263 3.802173 2.722792 3.875180 3.838262 42 H 5.319205 6.093757 5.431267 6.189508 6.109920 43 H 4.867441 5.049421 4.694513 5.099547 5.380121 44 H 2.728892 1.090528 2.193459 2.812006 4.226500 45 H 3.310098 1.091126 2.181744 2.752676 4.187708 46 H 5.986650 4.210570 2.772101 2.166400 1.092386 47 H 6.772989 4.711738 3.507612 2.172392 1.092959 48 H 5.769028 4.233669 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716955 3.032215 2.500761 3.716842 1.403169 22 C 5.971915 4.410206 3.771789 2.451260 2.424103 23 C 6.314545 5.205713 4.263932 1.428982 2.797243 24 C 5.532130 4.942850 3.760014 2.451290 2.424686 25 C 4.148505 3.760417 2.481901 3.717278 1.402952 26 C 3.850549 6.217458 5.715874 10.202887 6.705508 27 C 4.868908 7.214645 6.516519 10.420478 7.309296 28 C 6.129234 8.515844 7.875813 11.752683 8.693910 29 C 6.577102 8.976994 8.524248 12.810472 9.495460 30 C 5.864676 8.201589 7.933837 12.642360 9.045036 31 C 4.513858 6.829844 6.574513 11.406908 7.713148 32 H 6.755927 7.922121 7.025830 8.792059 7.098694 33 H 5.677230 7.564813 7.155650 11.189725 8.006911 34 H 2.414119 4.133194 3.109913 7.021435 3.707584 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611605 2.942189 37 H 4.824493 2.746918 2.727943 4.584453 2.163160 38 H 6.862471 5.077762 4.648322 2.672957 3.409026 39 H 6.175168 5.882380 4.631259 2.673436 3.409732 40 H 3.766757 4.026802 2.681295 4.593473 2.152925 41 H 4.889412 7.110837 6.237091 9.648546 6.840816 42 H 7.644917 10.048519 9.604235 13.825683 10.568112 43 H 6.509880 8.765172 8.638859 13.542565 9.826036 44 H 3.360273 5.081045 4.953765 9.799816 6.063671 45 H 2.558333 3.871805 3.485471 8.044568 4.414995 46 H 2.756293 4.798086 4.169255 8.518666 5.050783 47 H 2.703063 4.532832 4.421246 9.433388 5.597161 48 H 3.435157 5.726933 5.397136 10.189873 6.503154 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968323 9.000103 8.949856 7.850085 6.650114 27 C 8.627759 9.521528 9.269805 8.058633 6.990204 28 C 10.014058 10.905872 10.628789 9.396872 8.355497 29 C 10.780577 11.773519 11.623185 10.445097 9.320351 30 C 10.267473 11.363733 11.377372 10.291971 9.074162 31 C 8.911815 10.034689 10.111074 9.076989 7.824276 32 H 7.857768 8.289008 8.012305 7.262496 6.775584 33 H 9.011326 9.968480 10.027291 9.136139 8.087999 34 H 5.030858 5.921360 5.768620 4.661689 3.471558 35 H 6.797870 8.064046 8.383723 7.524545 6.151344 36 H 2.940016 4.261490 5.278812 5.290279 4.290416 37 H 1.085446 2.135550 3.391005 3.878631 3.406505 38 H 2.149562 1.085111 2.159708 3.413143 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175360 8.952809 8.569355 7.307106 6.342384 42 H 11.859168 12.839664 12.659856 11.461974 10.360763 43 H 11.003052 12.152187 12.248668 11.208358 9.956992 44 H 7.009285 8.164476 8.485027 7.726624 6.497977 45 H 5.333826 6.431480 6.739752 6.042053 4.861259 46 H 6.415248 7.394215 7.256331 6.089876 4.862529 47 H 6.811405 7.960726 8.092715 7.110439 5.798622 48 H 7.818391 8.910811 8.889420 7.764970 6.488759 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385401 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510040 5.415704 6.192612 6.978579 7.052528 33 H 3.027594 3.504085 3.871751 3.856787 3.417807 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047869 5.008918 5.062018 4.101705 36 H 7.271861 8.290302 9.587221 10.018907 9.199188 37 H 8.272515 9.073967 10.447304 11.099706 10.461649 38 H 9.975721 10.540563 11.925876 12.764778 12.310690 39 H 8.076071 8.098253 9.380634 10.521382 10.511066 40 H 5.840826 6.068422 7.411605 8.423071 8.265732 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976416 4.906603 4.958909 4.029719 45 H 3.453155 4.465323 5.684107 6.108458 5.413440 46 H 3.330103 3.685628 4.786427 5.491663 5.258167 47 H 4.009353 4.749056 5.679857 6.002814 5.434001 48 H 2.665141 3.207537 3.967087 4.283918 3.886528 31 32 33 34 35 31 C 0.000000 32 H 6.367520 0.000000 33 H 2.967397 4.162700 0.000000 34 H 4.428419 4.980526 4.932069 0.000000 35 H 2.821925 7.100082 4.716077 3.479357 0.000000 36 H 7.828977 8.726826 8.489376 5.173018 5.219204 37 H 9.082157 8.318488 9.186238 5.559789 6.815250 38 H 10.966882 9.037755 10.805017 6.943644 8.936751 39 H 9.374884 7.315550 9.416648 4.961786 8.060790 40 H 7.074112 6.428862 7.512040 2.703567 5.604220 41 H 3.371227 5.059712 4.087931 3.175956 4.531261 42 H 3.392060 7.736285 4.618901 6.934166 6.071240 43 H 2.137743 7.857269 3.943007 6.552919 4.572524 44 H 2.796423 5.163136 2.685938 3.641470 2.566124 45 H 4.096028 4.612434 3.793752 2.552433 3.055009 46 H 4.260369 7.308496 6.156614 2.616860 3.063773 47 H 4.433686 8.528815 6.746331 3.864070 2.517577 48 H 3.080084 7.765535 5.621133 3.718300 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324860 0.000000 38 H 4.727030 2.462671 0.000000 39 H 6.304080 4.963808 4.307660 0.000000 40 H 4.757210 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732893 9.992863 7.244886 5.378705 42 H 11.087039 12.184232 13.835395 11.496054 9.443872 43 H 9.714281 11.113992 13.068416 11.479257 9.188688 44 H 5.967055 7.011958 8.965528 8.253105 6.074390 45 H 4.770652 5.427652 7.243618 6.626980 4.574425 46 H 5.814307 6.861337 8.425341 6.309392 3.968392 47 H 5.432826 7.012108 8.900818 7.515800 5.117393 48 H 6.732150 8.111851 9.907824 8.018700 5.635111 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464418 5.955478 4.508714 0.000000 45 H 4.539958 7.164074 6.067124 1.773242 0.000000 46 H 3.523941 6.455646 6.093236 4.759041 4.400000 47 H 4.917061 6.926135 6.014924 4.912516 4.844432 48 H 3.562901 5.188871 4.586885 4.420661 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8968759541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8424725357 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.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 4.11D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1277 220. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3117 1520. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000205 -0.000003071 -0.000001862 2 9 -0.000000388 -0.000001585 -0.000000968 3 9 0.000002264 0.000002679 0.000001223 4 8 0.000000662 0.000000781 0.000000132 5 7 -0.000002201 0.000000985 0.000000689 6 7 -0.000001959 0.000001351 0.000001358 7 7 -0.000002831 0.000002141 0.000001885 8 7 0.000000297 -0.000000885 -0.000000657 9 7 0.000000003 0.000001930 0.000001091 10 6 -0.000002697 0.000002249 0.000002144 11 6 -0.000002455 0.000001075 0.000001334 12 6 -0.000001500 -0.000000612 -0.000000056 13 6 0.000000239 0.000000015 -0.000000192 14 6 0.000000738 -0.000001374 -0.000000911 15 6 0.000002339 -0.000000951 -0.000001019 16 6 0.000000409 -0.000001691 -0.000001179 17 6 -0.000000468 -0.000002500 -0.000001689 18 6 0.000000072 -0.000001467 -0.000000805 19 6 0.000000371 0.000001175 0.000001081 20 6 0.000000018 -0.000000727 -0.000000358 21 6 -0.000000771 -0.000001044 -0.000000777 22 6 -0.000000600 -0.000000492 -0.000000180 23 6 -0.000000150 0.000000716 0.000000422 24 6 0.000000756 0.000001059 0.000000385 25 6 0.000000705 0.000000361 0.000000087 26 6 0.000000476 0.000000214 0.000000114 27 6 0.000001337 0.000001294 0.000000508 28 6 0.000001212 0.000001669 0.000001025 29 6 0.000001229 0.000000941 0.000000281 30 6 0.000000579 -0.000000187 -0.000000233 31 6 -0.000000044 -0.000000439 -0.000000214 32 1 -0.000002987 0.000003071 0.000002508 33 1 -0.000002276 0.000000744 0.000000934 34 1 0.000000585 0.000000319 0.000000375 35 1 0.000000317 -0.000001939 -0.000001344 36 1 -0.000000630 -0.000003204 -0.000001889 37 1 -0.000001306 -0.000001927 -0.000000991 38 1 -0.000001246 -0.000000757 -0.000000222 39 1 0.000001370 0.000001854 0.000000957 40 1 0.000001305 0.000000685 0.000000161 41 1 0.000001448 0.000001884 0.000000916 42 1 0.000001363 0.000001226 0.000000549 43 1 0.000000149 -0.000000749 -0.000000514 44 1 -0.000001855 -0.000000972 -0.000000399 45 1 -0.000001705 -0.000000562 -0.000000004 46 1 0.000002712 -0.000000415 -0.000000800 47 1 0.000002710 -0.000001948 -0.000001773 48 1 0.000002610 -0.000000922 -0.000001122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003204 RMS 0.000001355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000058 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 17 115 DE= 6.37D-12 DEPred=-1.27D-11 R=-5.03D-01 Trust test=-5.03D-01 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00272 0.00296 0.00359 0.00514 0.00732 Eigenvalues --- 0.00890 0.00969 0.01502 0.01633 0.01655 Eigenvalues --- 0.01814 0.01901 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02193 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02289 0.02308 0.02446 Eigenvalues --- 0.02492 0.02620 0.03229 0.03591 0.04700 Eigenvalues --- 0.04834 0.04968 0.05234 0.05546 0.05587 Eigenvalues --- 0.05642 0.06071 0.06466 0.06933 0.06973 Eigenvalues --- 0.07426 0.08459 0.08532 0.09395 0.12759 Eigenvalues --- 0.15353 0.15690 0.15851 0.15899 0.15989 Eigenvalues --- 0.15999 0.16001 0.16004 0.16009 0.16018 Eigenvalues --- 0.16041 0.16111 0.16167 0.17227 0.18485 Eigenvalues --- 0.19439 0.20717 0.21229 0.22020 0.22159 Eigenvalues --- 0.22705 0.22983 0.23469 0.23741 0.24022 Eigenvalues --- 0.24417 0.24759 0.24918 0.24970 0.25077 Eigenvalues --- 0.25245 0.25564 0.25788 0.25941 0.27656 Eigenvalues --- 0.28314 0.29594 0.29818 0.30280 0.30661 Eigenvalues --- 0.31871 0.33595 0.34412 0.34470 0.34596 Eigenvalues --- 0.34624 0.34770 0.34957 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35432 0.35454 Eigenvalues --- 0.35675 0.35926 0.36064 0.36627 0.37005 Eigenvalues --- 0.41140 0.41507 0.42285 0.42430 0.42509 Eigenvalues --- 0.42919 0.44187 0.45382 0.46395 0.46669 Eigenvalues --- 0.46883 0.46998 0.47253 0.47340 0.47816 Eigenvalues --- 0.48106 0.48620 0.49454 0.50616 0.52515 Eigenvalues --- 0.53210 0.54246 0.54813 0.55986 0.59482 Eigenvalues --- 0.64140 0.67613 1.25978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-4.99801452D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.72111933D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 -0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 -0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 -0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 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 0.000023 0.000004 NO Predicted change in Energy=-1.477072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983390 6.705348 2 9 0 -2.015820 10.796387 2.824371 3 9 0 2.461917 9.478500 0.052747 4 8 0 1.049063 8.394233 4.505521 5 7 0 1.083582 11.158341 5.096598 6 7 0 2.107075 10.873409 5.928124 7 7 0 2.704426 12.485601 4.457003 8 7 0 -0.529293 7.361547 6.476197 9 7 0 3.815244 4.266428 11.913516 10 6 0 3.051367 11.696193 5.506324 11 6 0 1.457784 12.111893 4.225241 12 6 0 -0.144641 10.403713 5.144056 13 6 0 -0.084435 9.167517 4.203925 14 6 0 -1.387741 8.321467 4.371863 15 6 0 -1.376296 7.099205 3.446651 16 6 0 -1.519538 7.873711 5.799364 17 6 0 -2.201485 7.296352 8.061291 18 6 0 -0.888086 7.035864 7.764223 19 6 0 3.016500 4.738416 11.211702 20 6 0 0.111993 6.451374 8.664038 21 6 0 -0.089770 6.418186 10.052229 22 6 0 0.857432 5.854174 10.892029 23 6 0 2.034939 5.317652 10.349718 24 6 0 2.252407 5.352669 8.964998 25 6 0 1.295650 5.915978 8.134337 26 6 0 0.061839 9.644872 2.768034 27 6 0 1.202556 9.324516 2.032182 28 6 0 1.349016 9.801978 0.737673 29 6 0 0.392153 10.601097 0.127936 30 6 0 -0.751294 10.927087 0.851524 31 6 0 -0.895473 10.448476 2.144773 32 1 0 4.023666 11.731605 5.978915 33 1 0 0.798740 12.498499 3.461020 34 1 0 0.851650 7.943410 5.351502 35 1 0 -2.242823 8.955945 4.124739 36 1 0 -2.739597 7.103864 8.978924 37 1 0 -0.985772 6.852619 10.484250 38 1 0 0.697627 5.833816 11.965115 39 1 0 3.164661 4.936637 8.549745 40 1 0 1.455237 5.938318 7.061678 41 1 0 1.971925 8.707471 2.479588 42 1 0 0.541101 10.957480 -0.885613 43 1 0 -1.532116 11.548536 0.425908 44 1 0 -0.974363 11.057408 4.872952 45 1 0 -0.277742 10.078346 6.177002 46 1 0 -0.497669 6.482882 3.650287 47 1 0 -2.273076 6.493707 3.600654 48 1 0 -1.346257 7.412245 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892336 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241476 4.795727 0.000000 5 N 5.413712 3.860094 5.492004 2.826810 0.000000 6 N 5.915554 5.161151 6.049111 3.047869 1.349132 7 N 7.603650 5.272538 5.338440 4.413828 2.190396 8 N 2.553814 5.229122 7.395238 2.727858 4.349747 9 N 9.344982 12.619598 13.025937 8.920141 10.071286 10 C 7.196431 5.803353 5.916681 3.989207 2.080706 11 C 6.559594 3.969750 5.035151 3.750547 1.344824 12 C 4.052614 3.006068 5.794101 2.422946 1.442306 13 C 4.016750 2.878652 4.879846 1.404900 2.474774 14 C 2.853897 2.985707 5.900285 2.441551 3.831518 15 C 3.744743 3.803338 5.649027 2.946297 5.024929 16 C 1.735412 4.199871 7.172931 2.922787 4.249578 17 C 1.715008 6.301591 9.520812 4.941143 5.873332 18 C 2.541795 6.309949 8.755334 4.027015 5.291362 19 C 8.184294 11.505242 12.136649 7.887247 9.074475 20 C 3.980050 7.583432 9.425496 4.684662 5.985495 21 C 4.700578 8.667193 10.764120 5.997305 6.957305 22 C 6.075184 9.887778 11.541237 6.875762 7.859539 23 C 6.759742 10.151652 11.114071 6.677719 7.912900 24 C 6.290349 9.249818 9.823166 5.530468 7.073647 25 C 4.973047 7.935992 8.908639 4.401233 6.062606 26 C 5.254620 2.376096 3.627787 2.357450 2.959182 27 C 6.423534 3.626557 2.351142 2.646959 3.573194 28 C 7.602386 4.082313 1.346221 4.033411 4.572789 29 C 7.848041 3.620392 2.355802 4.946214 5.047396 30 C 6.926010 2.346963 3.614024 4.796700 4.630432 31 C 5.593399 1.355755 4.073021 3.684327 3.624064 32 H 7.990444 6.877585 6.529550 4.707145 3.122693 33 H 6.731199 3.350262 4.847977 4.242481 2.133606 34 H 4.078724 4.769513 5.746848 0.978721 3.233349 35 H 2.858691 2.264887 6.244098 3.361105 4.106097 36 H 2.451175 7.213675 10.600532 6.002527 6.791755 37 H 4.426989 8.676869 11.295932 6.500948 7.200574 38 H 6.776864 10.749098 12.581771 7.894605 8.699198 39 H 7.115726 9.692985 9.660298 5.725947 7.413819 40 H 4.911152 7.321465 7.916528 3.567973 5.590018 41 H 6.561848 4.514926 2.593094 2.248154 3.693868 42 H 8.886862 4.508634 2.599507 5.991043 6.010115 43 H 7.367733 2.559751 4.514045 5.766746 5.367446 44 H 4.110078 2.312888 6.126610 3.364782 2.072521 45 H 3.472010 3.844039 6.735878 2.718547 2.046183 46 H 4.221928 4.646853 5.538518 2.603280 5.143159 47 H 3.518572 4.379709 6.626975 3.932860 5.938334 48 H 4.645936 3.475777 4.927480 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425381 6.386706 0.000000 9 N 9.077167 11.152951 7.617035 0.000000 10 C 1.321581 1.358163 5.705343 9.840581 0.000000 11 C 2.203459 1.321926 5.619703 11.234701 2.086501 12 C 2.430144 3.594924 3.343251 9.958542 3.466440 13 C 3.268890 4.341828 2.936434 9.933074 4.233639 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704051 6.832742 3.156642 10.327852 6.706620 16 C 4.708194 6.396353 1.304223 8.880048 5.965770 17 C 5.992447 7.999197 2.304994 7.760226 7.312927 18 C 5.202788 7.317341 1.376159 6.856218 6.506617 19 C 8.147478 10.283104 6.471358 1.163318 8.997956 20 C 5.569558 7.799471 2.454855 5.389542 6.791112 21 C 6.456267 8.713645 3.724395 4.831521 7.641292 22 C 7.169009 9.423204 4.867726 3.508992 8.243079 23 C 7.100855 9.303321 5.075132 2.592301 8.073250 24 C 6.302563 8.450151 4.238818 3.509436 7.269185 25 C 5.486521 7.659463 2.858237 4.832346 6.587858 26 C 3.959604 4.231504 4.394710 11.254135 4.543504 27 C 4.289008 4.257679 5.157694 11.403997 4.594847 28 C 5.353821 4.782508 6.512634 12.713146 5.406115 29 C 6.054527 5.257261 7.186387 13.811064 6.098993 30 C 5.826235 5.231677 6.663280 13.696179 6.059613 31 C 4.848670 4.738729 5.331458 12.483466 5.332388 32 H 2.100572 2.150610 6.330413 9.538962 1.081648 33 H 3.230984 2.150299 6.102723 12.178299 3.146632 34 H 3.239364 4.986422 1.873635 8.084746 4.352712 35 H 5.084336 6.086390 3.317776 10.925054 6.119329 36 H 6.856171 8.890908 3.348953 7.721970 8.166009 37 H 6.818412 9.037464 4.065941 5.637459 8.033583 38 H 7.989324 10.229625 5.828166 3.489829 9.034574 39 H 6.575458 8.599373 4.881095 3.491045 7.413963 40 H 5.105386 7.156236 2.511320 5.648467 6.174130 41 H 4.074550 4.326777 4.903109 10.588658 4.388483 42 H 6.991878 5.963110 8.262731 14.809048 6.906808 43 H 6.631281 5.922509 7.425801 14.614668 6.844030 44 H 3.262284 3.968153 4.053130 10.891615 4.125010 45 H 2.526147 4.200785 2.744775 9.134469 3.761676 46 H 5.590166 6.851046 2.959530 9.580963 6.574126 47 H 6.616995 7.836559 3.473136 10.541921 7.684213 48 H 6.029472 6.810230 4.157807 11.271596 6.880557 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323889 1.554237 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810787 3.913813 2.553485 1.532995 0.000000 16 C 5.413363 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732500 4.781467 3.914705 4.691983 18 C 6.617671 4.331327 4.226763 3.662040 4.345549 19 C 10.276595 8.882834 8.851083 8.889262 9.228543 20 C 7.318165 5.298785 5.225766 4.916220 5.464048 21 C 8.292587 6.322784 6.462314 6.129744 6.764067 22 C 9.163271 7.398760 7.523037 7.323995 7.872313 23 C 9.165371 7.597204 7.555394 7.514811 7.903341 24 C 8.293601 6.771889 6.533124 6.569728 6.831547 25 C 7.327801 5.581754 5.284437 5.209911 5.523923 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555857 3.558563 2.529320 3.631783 3.688252 28 C 4.184574 4.691408 3.804238 4.784255 4.697965 29 C 4.495107 5.048621 4.346950 5.135723 5.138534 30 C 4.203065 4.366667 3.844396 4.425733 4.666690 31 C 3.554309 3.092159 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157677 6.595073 7.551893 33 H 1.080665 2.847930 3.525244 4.801867 5.820942 34 H 4.360287 2.662465 1.921360 2.473356 3.050391 35 H 4.864627 2.745434 2.170178 1.093068 2.158276 36 H 8.080586 5.685861 5.840305 4.953290 5.697777 37 H 8.532650 6.468032 6.753788 6.299236 7.052739 38 H 9.994885 8.253497 8.482998 8.258005 8.858138 39 H 8.549799 7.241486 6.880634 7.045291 7.165094 40 H 6.793998 5.116311 4.578763 4.582251 4.736419 41 H 3.860276 3.802168 2.722792 3.875185 3.838269 42 H 5.319192 6.093752 5.431267 6.189512 6.109927 43 H 4.867423 5.049419 4.694513 5.099548 5.380122 44 H 2.728884 1.090528 2.193458 2.812000 4.226494 45 H 3.310096 1.091126 2.181745 2.752680 4.187711 46 H 5.986662 4.210569 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233667 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532130 4.942848 3.760013 2.451290 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420475 7.309294 28 C 6.129236 8.515844 7.875813 11.752679 8.693908 29 C 6.577104 8.976994 8.524247 12.810469 9.495459 30 C 5.864677 8.201587 7.933836 12.642358 9.045035 31 C 4.513857 6.829841 6.574511 11.406906 7.713146 32 H 6.755938 7.922138 7.025854 8.792107 7.098726 33 H 5.677229 7.564798 7.155649 11.189746 8.006918 34 H 2.414119 4.133192 3.109911 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766758 4.026796 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237091 9.648541 6.840814 42 H 7.644919 10.048519 9.604235 13.825679 10.568111 43 H 6.509880 8.765170 8.638858 13.542563 9.826034 44 H 3.360265 5.081030 4.953757 9.799816 6.063666 45 H 2.558336 3.871798 3.485468 8.044569 4.414994 46 H 2.756293 4.798090 4.169254 8.518658 5.050780 47 H 2.703064 4.532841 4.421249 9.433383 5.597161 48 H 3.435157 5.726937 5.397136 10.189866 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968311 9.000092 8.949854 7.850093 6.650124 27 C 8.627746 9.521516 9.269801 8.058640 6.990213 28 C 10.014045 10.905859 10.628785 9.396879 8.355506 29 C 10.780565 11.773507 11.623183 10.445105 9.320360 30 C 10.267462 11.363723 11.377370 10.291978 9.074170 31 C 8.911803 10.034678 10.111072 9.076996 7.824284 32 H 7.857777 8.289024 8.012349 7.262567 6.775650 33 H 9.011308 9.968470 10.027308 9.136181 8.088039 34 H 5.030846 5.921350 5.768617 4.661696 3.471568 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278809 5.290273 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175347 8.952796 8.569351 7.307113 6.342394 42 H 11.859156 12.839652 12.659853 11.461981 10.360772 43 H 11.003041 12.152177 12.248666 11.208365 9.957000 44 H 7.009264 8.164460 8.485025 7.726637 6.497991 45 H 5.333806 6.431464 6.739752 6.042069 4.861278 46 H 6.415249 7.394214 7.256324 6.089864 4.862517 47 H 6.811413 7.960731 8.092711 7.110426 5.798609 48 H 7.818390 8.910809 8.889414 7.764961 6.488751 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510017 5.415667 6.192563 6.978532 7.052491 33 H 3.027613 3.504114 3.871776 3.856799 3.417808 34 H 3.192660 3.612266 4.998906 5.878782 5.632190 35 H 2.761654 4.047872 5.008921 5.062021 4.101707 36 H 7.271858 8.290301 9.587221 10.018907 9.199186 37 H 8.272494 9.073947 10.447283 11.099685 10.461629 38 H 9.975704 10.540545 11.925858 12.764760 12.310674 39 H 8.076086 8.098269 9.380650 10.521397 10.511080 40 H 5.840846 6.068444 7.411626 8.423090 8.265749 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976414 4.906601 4.958908 4.029719 45 H 3.453155 4.465319 5.684103 6.108456 5.413440 46 H 3.330105 3.685636 4.786436 5.491670 5.258171 47 H 4.009355 4.749063 5.679865 6.002821 5.434004 48 H 2.665143 3.207544 3.967096 4.283926 3.886531 31 32 33 34 35 31 C 0.000000 32 H 6.367495 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428420 4.980538 4.932094 0.000000 35 H 2.821925 7.100081 4.716070 3.479359 0.000000 36 H 7.828974 8.726842 8.489356 5.173015 5.219205 37 H 9.082137 8.318475 9.186196 5.559771 6.815243 38 H 10.966867 9.037756 10.804992 6.943630 8.936746 39 H 9.374899 7.315644 9.416712 4.961801 8.060794 40 H 7.074130 6.428949 7.512103 2.703593 5.604224 41 H 3.371227 5.059676 4.087966 3.175955 4.531264 42 H 3.392061 7.736232 4.618911 6.934166 6.071244 43 H 2.137743 7.857234 3.942997 6.552919 4.572525 44 H 2.796423 5.163138 2.685924 3.641471 2.566118 45 H 4.096029 4.612442 3.793746 2.552436 3.055014 46 H 4.260370 7.308493 6.156634 2.616856 3.063772 47 H 4.433686 8.528814 6.746337 3.864068 2.517577 48 H 3.080085 7.765521 5.621145 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324873 0.000000 38 H 4.727036 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757200 4.302147 4.962719 2.477870 0.000000 41 H 8.186047 8.732872 9.992845 7.244903 5.378729 42 H 11.087039 12.184212 13.835377 11.496069 9.443891 43 H 9.714279 11.113972 13.068400 11.479271 9.188704 44 H 5.967040 7.011921 8.965502 8.253130 6.074418 45 H 4.770644 5.427615 7.243592 6.627007 4.574461 46 H 5.814312 6.861341 8.425342 6.309376 3.968372 47 H 5.432837 7.012123 8.900829 7.515781 5.117369 48 H 6.732156 8.111853 9.907824 8.018689 5.635099 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955476 4.508714 0.000000 45 H 4.539953 7.164071 6.067124 1.773242 0.000000 46 H 3.523950 6.455654 6.093239 4.759037 4.400002 47 H 4.917069 6.926143 6.014925 4.912511 4.844436 48 H 3.562908 5.188880 4.586887 4.420657 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970582341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426547818 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000021 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 1262. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2239 199. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000292 -0.000002999 -0.000001921 2 9 -0.000000489 -0.000001547 -0.000000898 3 9 0.000002133 0.000002688 0.000001311 4 8 0.000000623 0.000000751 0.000000448 5 7 -0.000001906 0.000000593 0.000000978 6 7 -0.000002435 0.000001589 0.000001287 7 7 -0.000002720 0.000002326 0.000001967 8 7 0.000000357 -0.000000863 -0.000000674 9 7 0.000000075 0.000001900 0.000001169 10 6 -0.000002700 0.000002129 0.000001997 11 6 -0.000002500 0.000001020 0.000001159 12 6 -0.000001341 -0.000000235 0.000000067 13 6 0.000000045 -0.000000160 -0.000000132 14 6 0.000000786 -0.000001225 -0.000000990 15 6 0.000002281 -0.000001163 -0.000001208 16 6 0.000000499 -0.000001679 -0.000001036 17 6 -0.000000328 -0.000002605 -0.000001536 18 6 0.000000079 -0.000001415 -0.000001011 19 6 0.000000196 0.000001241 0.000000945 20 6 0.000000007 -0.000000710 -0.000000523 21 6 -0.000000709 -0.000001149 -0.000000563 22 6 -0.000000829 -0.000000401 -0.000000117 23 6 0.000000071 0.000000639 0.000000315 24 6 0.000000783 0.000001068 0.000000443 25 6 0.000000731 0.000000413 0.000000096 26 6 0.000000522 0.000000200 -0.000000006 27 6 0.000001097 0.000001302 0.000000690 28 6 0.000001543 0.000001631 0.000000713 29 6 0.000001116 0.000000941 0.000000368 30 6 0.000000405 -0.000000150 -0.000000130 31 6 0.000000247 -0.000000533 -0.000000375 32 1 -0.000002973 0.000003051 0.000002552 33 1 -0.000002276 0.000000744 0.000000878 34 1 0.000000552 0.000000492 0.000000122 35 1 0.000000378 -0.000001972 -0.000001324 36 1 -0.000000760 -0.000003180 -0.000001895 37 1 -0.000001318 -0.000001980 -0.000000984 38 1 -0.000001257 -0.000000793 -0.000000229 39 1 0.000001384 0.000001898 0.000000950 40 1 0.000001337 0.000000687 0.000000215 41 1 0.000001472 0.000001881 0.000000914 42 1 0.000001397 0.000001226 0.000000495 43 1 0.000000182 -0.000000747 -0.000000519 44 1 -0.000001818 -0.000001030 -0.000000251 45 1 -0.000001703 -0.000000657 -0.000000130 46 1 0.000002712 -0.000000401 -0.000000787 47 1 0.000002737 -0.000001895 -0.000001750 48 1 0.000002604 -0.000000923 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003180 RMS 0.000001353 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 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 17 116 DE= 2.05D-11 DEPred=-1.48D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-3.08363620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 -0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 -0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 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2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 -0.00000 0.00000 0.00000 0.00000 2.08834 A61 2.09289 -0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 -0.00000 -0.00000 2.04576 A69 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 -0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000020 0.000004 NO Predicted change in Energy=-1.048002D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995623 7.983383 6.705345 2 9 0 -2.015820 10.796397 2.824373 3 9 0 2.461899 9.478485 0.052733 4 8 0 1.049061 8.394236 4.505517 5 7 0 1.083591 11.158335 5.096603 6 7 0 2.107068 10.873405 5.928147 7 7 0 2.704453 12.485575 4.457016 8 7 0 -0.529292 7.361555 6.476197 9 7 0 3.815250 4.266445 11.913520 10 6 0 3.051374 11.696175 5.506350 11 6 0 1.457812 12.111873 4.225240 12 6 0 -0.144639 10.403717 5.144054 13 6 0 -0.084437 9.167521 4.203922 14 6 0 -1.387743 8.321472 4.371863 15 6 0 -1.376303 7.099211 3.446650 16 6 0 -1.519538 7.873715 5.799364 17 6 0 -2.201487 7.296344 8.061287 18 6 0 -0.888086 7.035864 7.764222 19 6 0 3.016505 4.738430 11.211704 20 6 0 0.111995 6.451378 8.664037 21 6 0 -0.089783 6.418163 10.052225 22 6 0 0.857421 5.854154 10.892026 23 6 0 2.034944 5.317663 10.349719 24 6 0 2.252425 5.352706 8.965001 25 6 0 1.295666 5.916011 8.134340 26 6 0 0.061835 9.644874 2.768030 27 6 0 1.202546 9.324511 2.032174 28 6 0 1.349003 9.801970 0.737663 29 6 0 0.392140 10.601091 0.127928 30 6 0 -0.751301 10.927088 0.851521 31 6 0 -0.895477 10.448481 2.144772 32 1 0 4.023667 11.731585 5.978955 33 1 0 0.798782 12.498476 3.461006 34 1 0 0.851649 7.943416 5.351499 35 1 0 -2.242825 8.955952 4.124741 36 1 0 -2.739601 7.103852 8.978918 37 1 0 -0.985797 6.852572 10.484245 38 1 0 0.697605 5.833776 11.965110 39 1 0 3.164691 4.936697 8.549752 40 1 0 1.455264 5.938370 7.061684 41 1 0 1.971915 8.707463 2.479578 42 1 0 0.541086 10.957471 -0.885622 43 1 0 -1.532123 11.548540 0.425907 44 1 0 -0.974356 11.057418 4.872949 45 1 0 -0.277746 10.078349 6.176999 46 1 0 -0.497676 6.482887 3.650284 47 1 0 -2.273083 6.493714 3.600656 48 1 0 -1.346267 7.412251 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892341 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622500 4.241476 4.795727 0.000000 5 N 5.413719 3.860100 5.492018 2.826803 0.000000 6 N 5.915549 5.161158 6.049149 3.047874 1.349132 7 N 7.603656 5.272554 5.338458 4.413812 2.190396 8 N 2.553814 5.229122 7.395236 2.727857 4.349736 9 N 9.344983 12.619597 13.025943 8.920144 10.071269 10 C 7.196429 5.803366 5.916720 3.989201 2.080706 11 C 6.559607 3.969764 5.035151 3.750528 1.344824 12 C 4.052623 3.006066 5.794105 2.422945 1.442306 13 C 4.016753 2.878652 4.879846 1.404901 2.474774 14 C 2.853896 2.985709 5.900280 2.441551 3.831518 15 C 3.744737 3.803340 5.649019 2.946299 5.024929 16 C 1.735412 4.199873 7.172928 2.922787 4.249574 17 C 1.715008 6.301595 9.520811 4.941146 5.873334 18 C 2.541795 6.309952 8.755333 4.027017 5.291357 19 C 8.184294 11.505242 12.136653 7.887249 9.074459 20 C 3.980050 7.583433 9.425497 4.684664 5.985485 21 C 4.700577 8.667202 10.764130 5.997315 6.957314 22 C 6.075184 9.887785 11.541248 6.875772 7.859543 23 C 6.759743 10.151652 11.114075 6.677721 7.912885 24 C 6.290351 9.249811 9.823160 5.530460 7.073614 25 C 4.973049 7.935985 8.908630 4.401223 6.062572 26 C 5.254622 2.376095 3.627787 2.357450 2.959189 27 C 6.423533 3.626557 2.351142 2.646960 3.573204 28 C 7.602386 4.082314 1.346221 4.033411 4.572803 29 C 7.848041 3.620392 2.355802 4.946215 5.047410 30 C 6.926012 2.346963 3.614025 4.796701 4.630446 31 C 5.593402 1.355755 4.073021 3.684327 3.624073 32 H 7.990437 6.877599 6.529601 4.707143 3.122692 33 H 6.731219 3.350278 4.847951 4.242456 2.133606 34 H 4.078725 4.769512 5.746848 0.978721 3.233338 35 H 2.858691 2.264890 6.244095 3.361104 4.106098 36 H 2.451174 7.213679 10.600532 6.002530 6.791760 37 H 4.426987 8.676885 11.295949 6.500966 7.200600 38 H 6.776863 10.749109 12.581788 7.894619 8.699213 39 H 7.115729 9.692973 9.660284 5.725932 7.413770 40 H 4.911156 7.321451 7.916509 3.567950 5.589965 41 H 6.561846 4.514926 2.593094 2.248155 3.693874 42 H 8.886861 4.508634 2.599507 5.991043 6.010131 43 H 7.367736 2.559751 4.514045 5.766747 5.367460 44 H 4.110096 2.312886 6.126611 3.364782 2.072522 45 H 3.472015 3.844033 6.735883 2.718548 2.046182 46 H 4.221922 4.646855 5.538508 2.603282 5.143156 47 H 3.518561 4.379712 6.626966 3.932861 5.938333 48 H 4.645930 3.475780 4.927471 3.337082 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425364 6.386688 0.000000 9 N 9.077142 11.152911 7.617036 0.000000 10 C 1.321581 1.358163 5.705323 9.840540 0.000000 11 C 2.203459 1.321926 5.619690 11.234675 2.086501 12 C 2.430143 3.594925 3.343249 9.958539 3.466440 13 C 3.268897 4.341826 2.936433 9.933076 4.233642 14 C 4.598705 5.838928 2.467104 10.019530 5.690469 15 C 5.704055 6.832740 3.156645 10.327859 6.706622 16 C 4.708185 6.396347 1.304223 8.880049 5.965761 17 C 5.992437 7.999196 2.304994 7.760226 7.312917 18 C 5.202772 7.317328 1.376160 6.856218 6.506599 19 C 8.147453 10.283066 6.471360 1.163318 8.997917 20 C 5.569537 7.799449 2.454856 5.389543 6.791086 21 C 6.456265 8.713645 3.724397 4.831521 7.641286 22 C 7.169003 9.423196 4.867728 3.508992 8.243067 23 C 7.100829 9.303288 5.075133 2.592301 8.073214 24 C 6.302519 8.450094 4.238818 3.509437 7.269126 25 C 5.486476 7.659410 2.858235 4.832347 6.587802 26 C 3.959622 4.231512 4.394710 11.254138 4.543521 27 C 4.289037 4.257688 5.157693 11.404001 4.594873 28 C 5.353854 4.782527 6.512633 12.713150 5.406150 29 C 6.054557 5.257287 7.186386 13.811068 6.099029 30 C 5.826259 5.231703 6.663280 13.696182 6.059643 31 C 4.848687 4.738747 5.331458 12.483467 5.332409 32 H 2.100572 2.150610 6.330391 9.538911 1.081648 33 H 3.230983 2.150299 6.102714 12.178276 3.146632 34 H 3.239358 4.986401 1.873634 8.084749 4.352697 35 H 5.084336 6.086395 3.317776 10.925055 6.119331 36 H 6.856161 8.890910 3.348953 7.721971 8.166000 37 H 6.818427 9.037487 4.065945 5.637458 8.033597 38 H 7.989329 10.229631 5.828169 3.489828 9.034575 39 H 6.575400 8.599295 4.881094 3.491046 7.413885 40 H 5.105324 7.156163 2.511317 5.648467 6.174055 41 H 4.074579 4.326777 4.903108 10.588663 4.388505 42 H 6.991911 5.963140 8.262730 14.809052 6.906847 43 H 6.631302 5.922538 7.425801 14.614670 6.844059 44 H 3.262281 3.968157 4.053133 10.891615 4.125010 45 H 2.526139 4.200784 2.744771 9.134469 3.761671 46 H 5.590170 6.851038 2.959534 9.580972 6.574125 47 H 6.616996 7.836557 3.473139 10.541928 7.684212 48 H 6.029482 6.810233 4.157810 11.271603 6.880565 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323883 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953082 2.505770 1.501871 2.481056 17 C 7.162056 4.732508 4.781471 3.914705 4.691979 18 C 6.617665 4.331331 4.226765 3.662041 4.345549 19 C 10.276570 8.882832 8.851085 8.889265 9.228549 20 C 7.318153 5.298786 5.225767 4.916221 5.464050 21 C 8.292596 6.322799 6.462325 6.129747 6.764066 22 C 9.163272 7.398772 7.523046 7.323998 7.872313 23 C 9.165349 7.597202 7.555395 7.514813 7.903346 24 C 8.293558 6.771874 6.533117 6.569728 6.831556 25 C 7.327760 5.581738 5.284428 5.209910 5.523931 26 C 3.187209 2.502792 1.520213 2.534748 3.001527 27 C 3.555852 3.558566 2.529320 3.631780 3.688247 28 C 4.184577 4.691413 3.804238 4.784251 4.697958 29 C 4.495117 5.048624 4.346950 5.135721 5.138528 30 C 4.203079 4.366669 3.844396 4.425732 4.666687 31 C 3.554320 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157682 6.595072 7.551896 33 H 1.080665 2.847931 3.525232 4.801866 5.820934 34 H 4.360267 2.662463 1.921359 2.473356 3.050393 35 H 4.864633 2.745434 2.170177 1.093068 2.158276 36 H 8.080595 5.685870 5.840309 4.953289 5.697771 37 H 8.532680 6.468061 6.753806 6.299241 7.052735 38 H 9.994900 8.253517 8.483011 8.258009 8.858137 39 H 8.549737 7.241461 6.880620 7.045290 7.165105 40 H 6.793936 5.116280 4.578744 4.582248 4.736432 41 H 3.860265 3.802172 2.722792 3.875181 3.838263 42 H 5.319205 6.093756 5.431267 6.189509 6.109921 43 H 4.867442 5.049420 4.694513 5.099547 5.380121 44 H 2.728891 1.090528 2.193459 2.812006 4.226499 45 H 3.310097 1.091126 2.181744 2.752676 4.187708 46 H 5.986652 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233669 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716843 1.403169 22 C 5.971915 4.410206 3.771789 2.451261 2.424102 23 C 6.314545 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942850 3.760014 2.451291 2.424686 25 C 4.148505 3.760417 2.481901 3.717278 1.402952 26 C 3.850549 6.217458 5.715873 10.202887 6.705507 27 C 4.868909 7.214645 6.516518 10.420478 7.309296 28 C 6.129234 8.515844 7.875813 11.752682 8.693909 29 C 6.577103 8.976995 8.524248 12.810472 9.495460 30 C 5.864677 8.201589 7.933837 12.642360 9.045036 31 C 4.513858 6.829844 6.574513 11.406908 7.713148 32 H 6.755926 7.922121 7.025830 8.792057 7.098693 33 H 5.677230 7.564812 7.155649 11.189725 8.006910 34 H 2.414119 4.133193 3.109913 7.021435 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611605 2.942188 37 H 4.824492 2.746918 2.727942 4.584454 2.163160 38 H 6.862471 5.077763 4.648322 2.672958 3.409026 39 H 6.175169 5.882380 4.631259 2.673436 3.409732 40 H 3.766757 4.026801 2.681295 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648545 6.840815 42 H 7.644918 10.048519 9.604235 13.825682 10.568112 43 H 6.509880 8.765172 8.638859 13.542564 9.826036 44 H 3.360273 5.081045 4.953765 9.799816 6.063671 45 H 2.558333 3.871805 3.485470 8.044569 4.414995 46 H 2.756293 4.798086 4.169255 8.518666 5.050783 47 H 2.703063 4.532833 4.421247 9.433389 5.597162 48 H 3.435157 5.726933 5.397136 10.189873 6.503154 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968321 9.000101 8.949856 7.850086 6.650116 27 C 8.627757 9.521526 9.269804 8.058634 6.990205 28 C 10.014056 10.905870 10.628788 9.396873 8.355498 29 C 10.780575 11.773517 11.623185 10.445098 9.320352 30 C 10.267472 11.363732 11.377372 10.291972 9.074163 31 C 8.911813 10.034687 10.111074 9.076990 7.824277 32 H 7.857763 8.289003 8.012303 7.262498 6.775586 33 H 9.011322 9.968476 10.027290 9.136142 8.088003 34 H 5.030856 5.921359 5.768620 4.661690 3.471559 35 H 6.797869 8.064045 8.383722 7.524545 6.151345 36 H 2.940016 4.261490 5.278811 5.290278 4.290415 37 H 1.085446 2.135551 3.391005 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175357 8.952807 8.569354 7.307106 6.342385 42 H 11.859166 12.839662 12.659856 11.461975 10.360764 43 H 11.003050 12.152185 12.248667 11.208359 9.956993 44 H 7.009283 8.164475 8.485027 7.726626 6.497979 45 H 5.333823 6.431478 6.739752 6.042055 4.861262 46 H 6.415249 7.394215 7.256331 6.089876 4.862528 47 H 6.811407 7.960727 8.092716 7.110439 5.798621 48 H 7.818391 8.910811 8.889420 7.764969 6.488758 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510038 5.415700 6.192607 6.978575 7.052525 33 H 3.027598 3.504089 3.871755 3.856790 3.417810 34 H 3.192660 3.612266 4.998906 5.878782 5.632189 35 H 2.761654 4.047870 5.008919 5.062019 4.101706 36 H 7.271861 8.290302 9.587221 10.018907 9.199188 37 H 8.272512 9.073964 10.447301 11.099703 10.461646 38 H 9.975718 10.540561 11.925873 12.764775 12.310688 39 H 8.076073 8.098255 9.380636 10.521383 10.511068 40 H 5.840828 6.068425 7.411608 8.423073 8.265734 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976414 4.906601 4.958908 4.029718 45 H 3.453155 4.465323 5.684107 6.108458 5.413440 46 H 3.330103 3.685629 4.786429 5.491664 5.258168 47 H 4.009353 4.749057 5.679858 6.002816 5.434001 48 H 2.665142 3.207538 3.967089 4.283919 3.886528 31 32 33 34 35 31 C 0.000000 32 H 6.367518 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980525 4.932072 0.000000 35 H 2.821926 7.100082 4.716078 3.479357 0.000000 36 H 7.828977 8.726826 8.489375 5.173018 5.219204 37 H 9.082154 8.318481 9.186231 5.559787 6.815249 38 H 10.966880 9.037749 10.805011 6.943642 8.936750 39 H 9.374886 7.315555 9.416654 4.961788 8.060791 40 H 7.074115 6.428867 7.512047 2.703570 5.604221 41 H 3.371227 5.059707 4.087936 3.175955 4.531262 42 H 3.392060 7.736281 4.618904 6.934166 6.071242 43 H 2.137743 7.857267 3.943009 6.552919 4.572525 44 H 2.796422 5.163136 2.685936 3.641471 2.566123 45 H 4.096027 4.612435 3.793751 2.552434 3.055008 46 H 4.260369 7.308494 6.156618 2.616860 3.063773 47 H 4.433686 8.528813 6.746334 3.864070 2.517577 48 H 3.080084 7.765532 5.621136 3.718299 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324861 0.000000 38 H 4.727031 2.462671 0.000000 39 H 6.304079 4.963808 4.307661 0.000000 40 H 4.757208 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732890 9.992861 7.244888 5.378708 42 H 11.087039 12.184229 13.835392 11.496056 9.443875 43 H 9.714281 11.113989 13.068414 11.479259 9.188690 44 H 5.967056 7.011954 8.965525 8.253109 6.074394 45 H 4.770652 5.427646 7.243614 6.626984 4.574431 46 H 5.814307 6.861337 8.425341 6.309391 3.968390 47 H 5.432827 7.012110 8.900821 7.515800 5.117392 48 H 6.732151 8.111851 9.907824 8.018700 5.635110 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955476 4.508713 0.000000 45 H 4.539958 7.164074 6.067123 1.773242 0.000000 46 H 3.523943 6.455647 6.093237 4.759041 4.400001 47 H 4.917063 6.926136 6.014924 4.912516 4.844432 48 H 3.562902 5.188873 4.586885 4.420661 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969176030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425141830 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.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 3.33D-15 for 2009. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1610 1394. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2009. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3617 722. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000171 -0.000003065 -0.000001855 2 9 -0.000000459 -0.000001574 -0.000000930 3 9 0.000002192 0.000002694 0.000001277 4 8 0.000000655 0.000000777 0.000000220 5 7 -0.000002212 0.000000844 0.000000737 6 7 -0.000001996 0.000001245 0.000001326 7 7 -0.000002820 0.000001995 0.000001856 8 7 0.000000398 -0.000000922 -0.000000661 9 7 0.000000057 0.000001891 0.000001145 10 6 -0.000002748 0.000002477 0.000002119 11 6 -0.000002348 0.000001231 0.000001316 12 6 -0.000001478 -0.000000498 -0.000000002 13 6 0.000000230 -0.000000087 -0.000000130 14 6 0.000000752 -0.000001314 -0.000000951 15 6 0.000002311 -0.000001019 -0.000001075 16 6 0.000000292 -0.000001661 -0.000001206 17 6 -0.000000439 -0.000002533 -0.000001640 18 6 -0.000000007 -0.000001438 -0.000000792 19 6 0.000000160 0.000001308 0.000000892 20 6 0.000000017 -0.000000726 -0.000000384 21 6 -0.000000729 -0.000001080 -0.000000692 22 6 -0.000000587 -0.000000504 -0.000000187 23 6 -0.000000057 0.000000668 0.000000424 24 6 0.000000770 0.000001039 0.000000507 25 6 0.000000732 0.000000359 0.000000101 26 6 0.000000503 0.000000231 0.000000096 27 6 0.000001307 0.000001289 0.000000516 28 6 0.000001318 0.000001666 0.000000893 29 6 0.000001194 0.000000928 0.000000339 30 6 0.000000554 -0.000000179 -0.000000233 31 6 0.000000037 -0.000000434 -0.000000307 32 1 -0.000003018 0.000003044 0.000002512 33 1 -0.000002282 0.000000726 0.000000931 34 1 0.000000593 0.000000370 0.000000301 35 1 0.000000328 -0.000001948 -0.000001342 36 1 -0.000000648 -0.000003194 -0.000001912 37 1 -0.000001305 -0.000001928 -0.000000993 38 1 -0.000001244 -0.000000756 -0.000000245 39 1 0.000001356 0.000001866 0.000000957 40 1 0.000001312 0.000000684 0.000000151 41 1 0.000001456 0.000001882 0.000000928 42 1 0.000001374 0.000001223 0.000000543 43 1 0.000000158 -0.000000751 -0.000000508 44 1 -0.000001849 -0.000000989 -0.000000360 45 1 -0.000001716 -0.000000589 -0.000000013 46 1 0.000002723 -0.000000411 -0.000000795 47 1 0.000002723 -0.000001924 -0.000001762 48 1 0.000002610 -0.000000914 -0.000001114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003194 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000042 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= -3.73D-11 DEPred=-1.05D-11 R= 3.56D+00 Trust test= 3.56D+00 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-3.37637885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976477D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 -0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90214 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10825 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 -0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 -0.00000 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D121 3.13084 -0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000022 0.000004 NO Predicted change in Energy=-1.145258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983392 6.705350 2 9 0 -2.015820 10.796386 2.824370 3 9 0 2.461920 9.478500 0.052749 4 8 0 1.049063 8.394232 4.505522 5 7 0 1.083582 11.158343 5.096596 6 7 0 2.107077 10.873411 5.928118 7 7 0 2.704422 12.485605 4.456997 8 7 0 -0.529294 7.361547 6.476198 9 7 0 3.815243 4.266424 11.913516 10 6 0 3.051367 11.696196 5.506316 11 6 0 1.457779 12.111896 4.225239 12 6 0 -0.144641 10.403714 5.144057 13 6 0 -0.084434 9.167517 4.203926 14 6 0 -1.387740 8.321467 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201485 7.296353 8.061292 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738413 11.211702 20 6 0 0.111993 6.451373 8.664039 21 6 0 -0.089772 6.418183 10.052229 22 6 0 0.857431 5.854170 10.892029 23 6 0 2.034939 5.317650 10.349718 24 6 0 2.252407 5.352669 8.964998 25 6 0 1.295650 5.915980 8.134338 26 6 0 0.061840 9.644871 2.768035 27 6 0 1.202557 9.324515 2.032184 28 6 0 1.349018 9.801978 0.737675 29 6 0 0.392155 10.601096 0.127936 30 6 0 -0.751292 10.927086 0.851524 31 6 0 -0.895472 10.448475 2.144774 32 1 0 4.023668 11.731608 5.978903 33 1 0 0.798732 12.498504 3.461022 34 1 0 0.851651 7.943410 5.351503 35 1 0 -2.242822 8.955945 4.124740 36 1 0 -2.739597 7.103866 8.978926 37 1 0 -0.985774 6.852614 10.484251 38 1 0 0.697625 5.833810 11.965115 39 1 0 3.164662 4.936639 8.549746 40 1 0 1.455238 5.938321 7.061679 41 1 0 1.971926 8.707471 2.479590 42 1 0 0.541104 10.957479 -0.885612 43 1 0 -1.532114 11.548535 0.425907 44 1 0 -0.974363 11.057407 4.872953 45 1 0 -0.277740 10.078347 6.177003 46 1 0 -0.497669 6.482883 3.650288 47 1 0 -2.273076 6.493708 3.600655 48 1 0 -1.346258 7.412245 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892336 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241476 4.795726 0.000000 5 N 5.413713 3.860092 5.492002 2.826812 0.000000 6 N 5.915557 5.161149 6.049103 3.047868 1.349132 7 N 7.603650 5.272534 5.338435 4.413831 2.190396 8 N 2.553814 5.229122 7.395238 2.727858 4.349750 9 N 9.344982 12.619598 13.025936 8.920141 10.071291 10 C 7.196433 5.803350 5.916672 3.989207 2.080706 11 C 6.559593 3.969747 5.035151 3.750551 1.344824 12 C 4.052613 3.006068 5.794100 2.422947 1.442306 13 C 4.016749 2.878652 4.879846 1.404900 2.474775 14 C 2.853897 2.985707 5.900285 2.441551 3.831518 15 C 3.744744 3.803337 5.649028 2.946297 5.024929 16 C 1.735412 4.199872 7.172932 2.922787 4.249579 17 C 1.715008 6.301591 9.520812 4.941143 5.873333 18 C 2.541795 6.309950 8.755334 4.027015 5.291365 19 C 8.184294 11.505242 12.136648 7.887247 9.074480 20 C 3.980050 7.583433 9.425496 4.684662 5.985498 21 C 4.700578 8.667195 10.764120 5.997306 6.957310 22 C 6.075185 9.887780 11.541237 6.875763 7.859544 23 C 6.759742 10.151653 11.114070 6.677719 7.912905 24 C 6.290350 9.249817 9.823164 5.530467 7.073650 25 C 4.973047 7.935991 8.908637 4.401232 6.062608 26 C 5.254620 2.376096 3.627787 2.357450 2.959181 27 C 6.423534 3.626557 2.351142 2.646959 3.573192 28 C 7.602387 4.082313 1.346221 4.033410 4.572787 29 C 7.848042 3.620391 2.355802 4.946214 5.047393 30 C 6.926011 2.346963 3.614024 4.796700 4.630430 31 C 5.593399 1.355755 4.073021 3.684327 3.624061 32 H 7.990448 6.877582 6.529537 4.707144 3.122693 33 H 6.731196 3.350258 4.847983 4.242486 2.133606 34 H 4.078724 4.769513 5.746848 0.978721 3.233352 35 H 2.858691 2.264887 6.244099 3.361105 4.106096 36 H 2.451175 7.213675 10.600533 6.002527 6.791756 37 H 4.426989 8.676872 11.295933 6.500950 7.200580 38 H 6.776864 10.749100 12.581771 7.894606 8.699205 39 H 7.115726 9.692984 9.660295 5.725945 7.413820 40 H 4.911152 7.321463 7.916526 3.567971 5.590018 41 H 6.561848 4.514926 2.593094 2.248154 3.693867 42 H 8.886862 4.508634 2.599507 5.991043 6.010112 43 H 7.367733 2.559751 4.514045 5.766746 5.367444 44 H 4.110076 2.312888 6.126610 3.364782 2.072521 45 H 3.472010 3.844040 6.735877 2.718547 2.046183 46 H 4.221929 4.646852 5.538518 2.603279 5.143159 47 H 3.518573 4.379708 6.626976 3.932860 5.938334 48 H 4.645936 3.475776 4.927482 3.337080 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425385 6.386710 0.000000 9 N 9.077174 11.152961 7.617035 0.000000 10 C 1.321581 1.358163 5.705347 9.840591 0.000000 11 C 2.203459 1.321926 5.619706 11.234708 2.086501 12 C 2.430144 3.594924 3.343252 9.958543 3.466441 13 C 3.268889 4.341828 2.936434 9.933074 4.233638 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704050 6.832742 3.156641 10.327852 6.706619 16 C 4.708197 6.396355 1.304223 8.880048 5.965773 17 C 5.992452 7.999200 2.304994 7.760226 7.312932 18 C 5.202793 7.317346 1.376159 6.856218 6.506623 19 C 8.147485 10.283113 6.471359 1.163318 8.997966 20 C 5.569564 7.799477 2.454855 5.389543 6.791119 21 C 6.456276 8.713653 3.724395 4.831521 7.641303 22 C 7.169018 9.423213 4.867726 3.508992 8.243090 23 C 7.100861 9.303330 5.075132 2.592301 8.073260 24 C 6.302567 8.450157 4.238818 3.509436 7.269192 25 C 5.486524 7.659468 2.858236 4.832346 6.587863 26 C 3.959599 4.231501 4.394711 11.254135 4.543499 27 C 4.289001 4.257676 5.157695 11.403996 4.594841 28 C 5.353813 4.782503 6.512634 12.713145 5.406107 29 C 6.054520 5.257254 7.186388 13.811064 6.098985 30 C 5.826230 5.231670 6.663281 13.696179 6.059607 31 C 4.848666 4.738725 5.331458 12.483466 5.332383 32 H 2.100572 2.150609 6.330419 9.538975 1.081648 33 H 3.230984 2.150299 6.102726 12.178305 3.146632 34 H 3.239365 4.986426 1.873636 8.084746 4.352715 35 H 5.084336 6.086388 3.317776 10.925054 6.119328 36 H 6.856176 8.890910 3.348953 7.721971 8.166014 37 H 6.818423 9.037473 4.065941 5.637459 8.033594 38 H 7.989335 10.229636 5.828167 3.489829 9.034587 39 H 6.575460 8.599378 4.881095 3.491045 7.413967 40 H 5.105386 7.156239 2.511319 5.648467 6.174132 41 H 4.074543 4.326776 4.903110 10.588657 4.388478 42 H 6.991871 5.963103 8.262731 14.809048 6.906799 43 H 6.631276 5.922502 7.425802 14.614668 6.844023 44 H 3.262285 3.968152 4.053130 10.891616 4.125010 45 H 2.526148 4.200786 2.744777 9.134470 3.761677 46 H 5.590165 6.851047 2.959529 9.580962 6.574126 47 H 6.616995 7.836558 3.473135 10.541920 7.684213 48 H 6.029470 6.810229 4.157806 11.271595 6.880555 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323890 1.554237 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953081 2.505770 1.501871 2.481056 17 C 7.162050 4.732500 4.781467 3.914705 4.691983 18 C 6.617674 4.331328 4.226763 3.662040 4.345549 19 C 10.276601 8.882835 8.851083 8.889262 9.228542 20 C 7.318169 5.298786 5.225766 4.916219 5.464048 21 C 8.292593 6.322786 6.462315 6.129744 6.764066 22 C 9.163277 7.398763 7.523038 7.323995 7.872312 23 C 9.165377 7.597205 7.555394 7.514811 7.903340 24 C 8.293606 6.771889 6.533123 6.569727 6.831546 25 C 7.327805 5.581754 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555858 3.558562 2.529320 3.631784 3.688253 28 C 4.184574 4.691408 3.804238 4.784255 4.697965 29 C 4.495104 5.048621 4.346950 5.135724 5.138534 30 C 4.203061 4.366667 3.844396 4.425733 4.666690 31 C 3.554307 3.092159 2.557097 3.118722 3.625423 32 H 3.131093 4.453659 5.157676 6.595073 7.551892 33 H 1.080665 2.847929 3.525246 4.801867 5.820943 34 H 4.360291 2.662466 1.921360 2.473356 3.050391 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080585 5.685860 5.840305 4.953290 5.697777 37 H 8.532657 6.468036 6.753790 6.299237 7.052738 38 H 9.994893 8.253501 8.482999 8.258005 8.858137 39 H 8.549802 7.241485 6.880632 7.045291 7.165093 40 H 6.793999 5.116309 4.578760 4.582250 4.736418 41 H 3.860279 3.802167 2.722792 3.875185 3.838270 42 H 5.319189 6.093752 5.431267 6.189512 6.109928 43 H 4.867418 5.049419 4.694513 5.099548 5.380122 44 H 2.728882 1.090528 2.193457 2.811999 4.226493 45 H 3.310095 1.091126 2.181745 2.752681 4.187711 46 H 5.986664 4.210569 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233667 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850549 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752678 8.693908 29 C 6.577105 8.976994 8.524247 12.810468 9.495459 30 C 5.864677 8.201588 7.933836 12.642358 9.045035 31 C 4.513858 6.829841 6.574511 11.406907 7.713146 32 H 6.755941 7.922144 7.025861 8.792119 7.098735 33 H 5.677229 7.564797 7.155651 11.189751 8.006921 34 H 2.414120 4.133192 3.109912 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611604 2.942187 37 H 4.824489 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409026 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648540 6.840814 42 H 7.644920 10.048519 9.604235 13.825679 10.568111 43 H 6.509880 8.765170 8.638858 13.542563 9.826035 44 H 3.360264 5.081029 4.953756 9.799817 6.063666 45 H 2.558338 3.871799 3.485470 8.044570 4.414995 46 H 2.756293 4.798091 4.169255 8.518658 5.050780 47 H 2.703064 4.532841 4.421249 9.433382 5.597160 48 H 3.435157 5.726937 5.397136 10.189866 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850091 6.650122 27 C 8.627747 9.521516 9.269801 8.058639 6.990212 28 C 10.014046 10.905859 10.628785 9.396878 8.355505 29 C 10.780566 11.773508 11.623182 10.445103 9.320358 30 C 10.267463 11.363724 11.377370 10.291977 9.074169 31 C 8.911805 10.034680 10.111073 9.076995 7.824283 32 H 7.857790 8.289038 8.012361 7.262574 6.775656 33 H 9.011312 9.968475 10.027313 9.136185 8.088042 34 H 5.030847 5.921351 5.768617 4.661695 3.471567 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290273 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175347 8.952796 8.569351 7.307111 6.342392 42 H 11.859157 12.839653 12.659853 11.461980 10.360770 43 H 11.003042 12.152178 12.248666 11.208364 9.956999 44 H 7.009266 8.164461 8.485026 7.726636 6.497989 45 H 5.333809 6.431467 6.739753 6.042069 4.861278 46 H 6.415248 7.394213 7.256323 6.089864 4.862517 47 H 6.811412 7.960730 8.092710 7.110425 5.798608 48 H 7.818390 8.910808 8.889414 7.764960 6.488751 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431578 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510012 5.415659 6.192552 6.978521 7.052483 33 H 3.027616 3.504120 3.871781 3.856802 3.417807 34 H 3.192660 3.612266 4.998906 5.878782 5.632190 35 H 2.761655 4.047873 5.008922 5.062022 4.101707 36 H 7.271858 8.290301 9.587221 10.018907 9.199186 37 H 8.272496 9.073948 10.447285 11.099687 10.461632 38 H 9.975706 10.540546 11.925858 12.764761 12.310676 39 H 8.076084 8.098267 9.380647 10.521394 10.511078 40 H 5.840844 6.068442 7.411623 8.423088 8.265747 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976414 4.906601 4.958908 4.029719 45 H 3.453155 4.465318 5.684102 6.108455 5.413440 46 H 3.330104 3.685636 4.786436 5.491669 5.258170 47 H 4.009355 4.749064 5.679866 6.002822 5.434004 48 H 2.665143 3.207545 3.967097 4.283926 3.886531 31 32 33 34 35 31 C 0.000000 32 H 6.367489 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980540 4.932099 0.000000 35 H 2.821926 7.100080 4.716067 3.479359 0.000000 36 H 7.828974 8.726849 8.489354 5.173016 5.219205 37 H 9.082139 8.318489 9.186200 5.559773 6.815245 38 H 10.966868 9.037772 10.804997 6.943631 8.936747 39 H 9.374897 7.315650 9.416715 4.961799 8.060793 40 H 7.074128 6.428951 7.512105 2.703590 5.604223 41 H 3.371227 5.059668 4.087973 3.175955 4.531265 42 H 3.392061 7.736221 4.618913 6.934166 6.071245 43 H 2.137743 7.857226 3.942994 6.552919 4.572525 44 H 2.796423 5.163138 2.685922 3.641472 2.566116 45 H 4.096029 4.612443 3.793745 2.552437 3.055015 46 H 4.260369 7.308492 6.156636 2.616856 3.063772 47 H 4.433686 8.528814 6.746338 3.864068 2.517577 48 H 3.080084 7.765519 5.621146 3.718297 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727036 2.462672 0.000000 39 H 6.304073 4.963808 4.307660 0.000000 40 H 4.757201 4.302147 4.962719 2.477870 0.000000 41 H 8.186047 8.732874 9.992845 7.244900 5.378726 42 H 11.087039 12.184214 13.835378 11.496067 9.443889 43 H 9.714279 11.113975 13.068402 11.479269 9.188702 44 H 5.967038 7.011924 8.965505 8.253129 6.074415 45 H 4.770644 5.427620 7.243596 6.627006 4.574459 46 H 5.814313 6.861340 8.425341 6.309375 3.968372 47 H 5.432838 7.012122 8.900827 7.515780 5.117369 48 H 6.732156 8.111853 9.907823 8.018688 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955476 4.508714 0.000000 45 H 4.539952 7.164071 6.067125 1.773242 0.000000 46 H 3.523951 6.455653 6.093237 4.759035 4.400002 47 H 4.917070 6.926144 6.014925 4.912509 4.844437 48 H 3.562910 5.188881 4.586886 4.420656 4.745250 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970406927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426372340 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000014 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3113 1506. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3446. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3094 1478. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000235 -0.000003005 -0.000001923 2 9 -0.000000548 -0.000001536 -0.000000860 3 9 0.000002052 0.000002708 0.000001367 4 8 0.000000611 0.000000742 0.000000502 5 7 -0.000001940 0.000000491 0.000000954 6 7 -0.000002453 0.000001568 0.000001436 7 7 -0.000002800 0.000002257 0.000002158 8 7 0.000000532 -0.000000896 -0.000000673 9 7 0.000000141 0.000001871 0.000001232 10 6 -0.000002649 0.000002239 0.000001743 11 6 -0.000002298 0.000001173 0.000001056 12 6 -0.000001394 -0.000000232 0.000000103 13 6 0.000000065 -0.000000227 -0.000000086 14 6 0.000000776 -0.000001259 -0.000000993 15 6 0.000002292 -0.000001212 -0.000001255 16 6 0.000000378 -0.000001560 -0.000001055 17 6 -0.000000332 -0.000002615 -0.000001537 18 6 -0.000000033 -0.000001395 -0.000000984 19 6 -0.000000004 0.000001336 0.000000767 20 6 0.000000021 -0.000000718 -0.000000518 21 6 -0.000000702 -0.000001150 -0.000000475 22 6 -0.000000803 -0.000000403 -0.000000123 23 6 0.000000171 0.000000595 0.000000361 24 6 0.000000810 0.000001039 0.000000528 25 6 0.000000778 0.000000382 0.000000076 26 6 0.000000518 0.000000200 -0.000000012 27 6 0.000001096 0.000001315 0.000000661 28 6 0.000001656 0.000001622 0.000000620 29 6 0.000001080 0.000000929 0.000000432 30 6 0.000000406 -0.000000140 -0.000000174 31 6 0.000000296 -0.000000534 -0.000000420 32 1 -0.000003019 0.000003018 0.000002557 33 1 -0.000002309 0.000000720 0.000000879 34 1 0.000000500 0.000000544 0.000000075 35 1 0.000000386 -0.000001971 -0.000001319 36 1 -0.000000756 -0.000003178 -0.000001918 37 1 -0.000001315 -0.000001965 -0.000000997 38 1 -0.000001262 -0.000000774 -0.000000247 39 1 0.000001359 0.000001897 0.000000936 40 1 0.000001325 0.000000677 0.000000203 41 1 0.000001474 0.000001878 0.000000919 42 1 0.000001401 0.000001226 0.000000492 43 1 0.000000191 -0.000000749 -0.000000517 44 1 -0.000001812 -0.000001025 -0.000000236 45 1 -0.000001700 -0.000000687 -0.000000121 46 1 0.000002708 -0.000000402 -0.000000784 47 1 0.000002740 -0.000001877 -0.000001745 48 1 0.000002602 -0.000000918 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003178 RMS 0.000001353 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 0.000000037 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= 3.96D-11 DEPred=-1.15D-11 R=-3.45D+00 Trust test=-3.45D+00 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.89669906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976506D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 -0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -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 0.000015 0.000004 NO Predicted change in Energy=-5.481071D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983386 6.705346 2 9 0 -2.015821 10.796393 2.824372 3 9 0 2.461906 9.478491 0.052738 4 8 0 1.049061 8.394235 4.505519 5 7 0 1.083588 11.158336 5.096602 6 7 0 2.107070 10.873406 5.928140 7 7 0 2.704444 12.485583 4.457013 8 7 0 -0.529293 7.361552 6.476196 9 7 0 3.815249 4.266440 11.913519 10 6 0 3.051371 11.696181 5.506343 11 6 0 1.457803 12.111879 4.225241 12 6 0 -0.144640 10.403716 5.144055 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387742 8.321470 4.371863 15 6 0 -1.376300 7.099208 3.446650 16 6 0 -1.519538 7.873713 5.799364 17 6 0 -2.201486 7.296347 8.061288 18 6 0 -0.888086 7.035864 7.764222 19 6 0 3.016504 4.738425 11.211703 20 6 0 0.111994 6.451377 8.664037 21 6 0 -0.089778 6.418173 10.052226 22 6 0 0.857426 5.854162 10.892027 23 6 0 2.034943 5.317659 10.349718 24 6 0 2.252419 5.352692 8.965000 25 6 0 1.295660 5.915999 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202550 9.324513 2.032177 28 6 0 1.349008 9.801973 0.737666 29 6 0 0.392144 10.601094 0.127931 30 6 0 -0.751299 10.927088 0.851522 31 6 0 -0.895476 10.448479 2.144772 32 1 0 4.023666 11.731591 5.978944 33 1 0 0.798769 12.498483 3.461011 34 1 0 0.851649 7.943414 5.351500 35 1 0 -2.242824 8.955949 4.124740 36 1 0 -2.739600 7.103857 8.978920 37 1 0 -0.985787 6.852590 10.484247 38 1 0 0.697614 5.833792 11.965112 39 1 0 3.164680 4.936675 8.549749 40 1 0 1.455254 5.938351 7.061681 41 1 0 1.971918 8.707466 2.479582 42 1 0 0.541091 10.957475 -0.885619 43 1 0 -1.532121 11.548538 0.425907 44 1 0 -0.974358 11.057414 4.872950 45 1 0 -0.277745 10.078348 6.176999 46 1 0 -0.497674 6.482885 3.650285 47 1 0 -2.273081 6.493712 3.600654 48 1 0 -1.346263 7.412248 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892339 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622499 4.241476 4.795727 0.000000 5 N 5.413716 3.860099 5.492013 2.826805 0.000000 6 N 5.915549 5.161156 6.049137 3.047872 1.349132 7 N 7.603653 5.272550 5.338452 4.413817 2.190396 8 N 2.553814 5.229122 7.395236 2.727857 4.349739 9 N 9.344982 12.619597 13.025941 8.920143 10.071274 10 C 7.196428 5.803363 5.916708 3.989203 2.080706 11 C 6.559602 3.969761 5.035150 3.750534 1.344824 12 C 4.052619 3.006067 5.794104 2.422946 1.442306 13 C 4.016751 2.878652 4.879846 1.404900 2.474774 14 C 2.853896 2.985708 5.900282 2.441551 3.831518 15 C 3.744740 3.803339 5.649022 2.946299 5.024929 16 C 1.735412 4.199872 7.172930 2.922786 4.249575 17 C 1.715008 6.301593 9.520812 4.941145 5.873332 18 C 2.541795 6.309951 8.755333 4.027016 5.291358 19 C 8.184294 11.505242 12.136652 7.887248 9.074463 20 C 3.980050 7.583433 9.425497 4.684663 5.985487 21 C 4.700577 8.667198 10.764126 5.997311 6.957309 22 C 6.075184 9.887783 11.541244 6.875768 7.859540 23 C 6.759743 10.151652 11.114073 6.677720 7.912889 24 C 6.290351 9.249814 9.823162 5.530463 7.073625 25 C 4.973048 7.935987 8.908633 4.401227 6.062583 26 C 5.254621 2.376096 3.627787 2.357450 2.959187 27 C 6.423533 3.626557 2.351142 2.646960 3.573200 28 C 7.602386 4.082314 1.346221 4.033411 4.572798 29 C 7.848041 3.620392 2.355802 4.946215 5.047406 30 C 6.926011 2.346963 3.614025 4.796701 4.630442 31 C 5.593401 1.355755 4.073021 3.684327 3.624071 32 H 7.990438 6.877595 6.529585 4.707144 3.122692 33 H 6.731212 3.350274 4.847959 4.242464 2.133606 34 H 4.078724 4.769512 5.746848 0.978721 3.233341 35 H 2.858691 2.264889 6.244096 3.361105 4.106098 36 H 2.451174 7.213677 10.600532 6.002528 6.791757 37 H 4.426988 8.676879 11.295943 6.500959 7.200589 38 H 6.776863 10.749105 12.581781 7.894613 8.699206 39 H 7.115728 9.692978 9.660289 5.725938 7.413787 40 H 4.911154 7.321456 7.916517 3.567959 5.589984 41 H 6.561847 4.514926 2.593094 2.248155 3.693872 42 H 8.886861 4.508634 2.599507 5.991043 6.010126 43 H 7.367734 2.559751 4.514045 5.766747 5.367456 44 H 4.110089 2.312887 6.126610 3.364782 2.072522 45 H 3.472012 3.844035 6.735882 2.718548 2.046182 46 H 4.221924 4.646854 5.538512 2.603281 5.143157 47 H 3.518566 4.379710 6.626969 3.932861 5.938333 48 H 4.645932 3.475779 4.927475 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425369 6.386693 0.000000 9 N 9.077149 11.152922 7.617036 0.000000 10 C 1.321581 1.358163 5.705329 9.840552 0.000000 11 C 2.203459 1.321926 5.619694 11.234682 2.086501 12 C 2.430143 3.594925 3.343250 9.958540 3.466440 13 C 3.268895 4.341827 2.936433 9.933075 4.233641 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704054 6.832741 3.156644 10.327857 6.706621 16 C 4.708187 6.396349 1.304223 8.880048 5.965763 17 C 5.992438 7.999195 2.304994 7.760226 7.312919 18 C 5.202776 7.317331 1.376160 6.856218 6.506603 19 C 8.147460 10.283077 6.471359 1.163318 8.997928 20 C 5.569543 7.799455 2.454855 5.389543 6.791093 21 C 6.456263 8.713642 3.724396 4.831521 7.641285 22 C 7.169002 9.423196 4.867728 3.508992 8.243068 23 C 7.100836 9.303297 5.075133 2.592301 8.073224 24 C 6.302533 8.450113 4.238818 3.509437 7.269145 25 C 5.486491 7.659427 2.858236 4.832347 6.587821 26 C 3.959616 4.231510 4.394710 11.254137 4.543516 27 C 4.289028 4.257686 5.157694 11.404000 4.594864 28 C 5.353844 4.782521 6.512633 12.713149 5.406139 29 C 6.054548 5.257280 7.186387 13.811067 6.099018 30 C 5.826252 5.231696 6.663280 13.696181 6.059634 31 C 4.848682 4.738742 5.331458 12.483467 5.332403 32 H 2.100572 2.150610 6.330397 9.538925 1.081648 33 H 3.230984 2.150300 6.102717 12.178283 3.146632 34 H 3.239360 4.986407 1.873634 8.084748 4.352702 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856162 8.890908 3.348953 7.721971 8.166001 37 H 6.818418 9.037476 4.065943 5.637458 8.033588 38 H 7.989324 10.229626 5.828168 3.489828 9.034571 39 H 6.575420 8.599321 4.881094 3.491046 7.413911 40 H 5.105346 7.156188 2.511318 5.648468 6.174081 41 H 4.074570 4.326777 4.903108 10.588661 4.388498 42 H 6.991901 5.963131 8.262730 14.809051 6.906835 43 H 6.631296 5.922530 7.425801 14.614669 6.844051 44 H 3.262282 3.968156 4.053132 10.891615 4.125010 45 H 2.526142 4.200785 2.744772 9.134469 3.761673 46 H 5.590169 6.851041 2.959532 9.580968 6.574125 47 H 6.616996 7.836557 3.473138 10.541926 7.684212 48 H 6.029478 6.810232 4.157809 11.271601 6.880562 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810784 3.913814 2.553485 1.532995 0.000000 16 C 5.413361 2.953081 2.505770 1.501871 2.481056 17 C 7.162053 4.732505 4.781469 3.914705 4.691981 18 C 6.617667 4.331329 4.226764 3.662041 4.345549 19 C 10.276577 8.882832 8.851084 8.889264 9.228547 20 C 7.318156 5.298785 5.225766 4.916220 5.464050 21 C 8.292591 6.322793 6.462321 6.129746 6.764066 22 C 9.163270 7.398767 7.523043 7.323997 7.872313 23 C 9.165355 7.597203 7.555395 7.514813 7.903344 24 C 8.293572 6.771880 6.533119 6.569728 6.831552 25 C 7.327774 5.581744 5.284431 5.209910 5.523928 26 C 3.187209 2.502791 1.520213 2.534748 3.001528 27 C 3.555854 3.558565 2.529320 3.631781 3.688249 28 C 4.184576 4.691411 3.804238 4.784253 4.697961 29 C 4.495114 5.048623 4.346950 5.135722 5.138530 30 C 4.203075 4.366669 3.844396 4.425732 4.666688 31 C 3.554317 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157680 6.595072 7.551895 33 H 1.080665 2.847930 3.525236 4.801866 5.820936 34 H 4.360274 2.662464 1.921359 2.473356 3.050393 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080591 5.685866 5.840308 4.953290 5.697773 37 H 8.532667 6.468050 6.753799 6.299239 7.052736 38 H 9.994892 8.253509 8.483006 8.258008 8.858137 39 H 8.549758 7.241470 6.880625 7.045291 7.165101 40 H 6.793958 5.116292 4.578751 4.582249 4.736427 41 H 3.860268 3.802171 2.722792 3.875182 3.838266 42 H 5.319201 6.093755 5.431267 6.189510 6.109923 43 H 4.867436 5.049420 4.694513 5.099547 5.380121 44 H 2.728888 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187709 46 H 5.986655 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716843 1.403169 22 C 5.971915 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202886 6.705507 27 C 4.868909 7.214645 6.516518 10.420477 7.309295 28 C 6.129235 8.515844 7.875813 11.752681 8.693909 29 C 6.577103 8.976994 8.524247 12.810471 9.495459 30 C 5.864677 8.201588 7.933836 12.642359 9.045036 31 C 4.513858 6.829843 6.574512 11.406907 7.713147 32 H 6.755929 7.922124 7.025836 8.792071 7.098702 33 H 5.677230 7.564806 7.155649 11.189731 8.006912 34 H 2.414119 4.133193 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163159 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648544 6.840815 42 H 7.644918 10.048519 9.604235 13.825681 10.568112 43 H 6.509880 8.765171 8.638859 13.542564 9.826035 44 H 3.360270 5.081040 4.953763 9.799816 6.063670 45 H 2.558334 3.871802 3.485469 8.044569 4.414994 46 H 2.756293 4.798087 4.169255 8.518663 5.050782 47 H 2.703064 4.532836 4.421248 9.433387 5.597162 48 H 3.435157 5.726934 5.397136 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968317 9.000098 8.949855 7.850088 6.650119 27 C 8.627753 9.521522 9.269803 8.058636 6.990208 28 C 10.014052 10.905866 10.628787 9.396875 8.355501 29 C 10.780571 11.773513 11.623184 10.445101 9.320355 30 C 10.267468 11.363728 11.377371 10.291974 9.074165 31 C 8.911809 10.034684 10.111073 9.076992 7.824280 32 H 7.857764 8.289007 8.012316 7.262520 6.775607 33 H 9.011316 9.968473 10.027295 9.136155 8.088015 34 H 5.030852 5.921355 5.768619 4.661693 3.471563 35 H 6.797868 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175353 8.952803 8.569353 7.307109 6.342388 42 H 11.859162 12.839658 12.659855 11.461977 10.360767 43 H 11.003047 12.152182 12.248667 11.208361 9.956996 44 H 7.009276 8.164469 8.485026 7.726631 6.497984 45 H 5.333816 6.431473 6.739752 6.042061 4.861268 46 H 6.415249 7.394215 7.256328 6.089871 4.862524 47 H 6.811409 7.960729 8.092714 7.110434 5.798617 48 H 7.818391 8.910810 8.889418 7.764966 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510031 5.415689 6.192593 6.978562 7.052515 33 H 3.027603 3.504097 3.871761 3.856793 3.417810 34 H 3.192660 3.612267 4.998906 5.878782 5.632189 35 H 2.761654 4.047871 5.008920 5.062019 4.101706 36 H 7.271860 8.290301 9.587221 10.018907 9.199187 37 H 8.272505 9.073957 10.447294 11.099696 10.461640 38 H 9.975713 10.540555 11.925867 12.764769 12.310683 39 H 8.076078 8.098261 9.380641 10.521389 10.511073 40 H 5.840835 6.068432 7.411615 8.423080 8.265740 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906601 4.958907 4.029718 45 H 3.453155 4.465321 5.684105 6.108457 5.413440 46 H 3.330104 3.685632 4.786432 5.491666 5.258169 47 H 4.009354 4.749059 5.679861 6.002818 5.434002 48 H 2.665142 3.207541 3.967091 4.283922 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367512 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980528 4.932079 0.000000 35 H 2.821925 7.100081 4.716076 3.479358 0.000000 36 H 7.828976 8.726829 8.489368 5.173017 5.219205 37 H 9.082148 8.318475 9.186217 5.559781 6.815247 38 H 10.966875 9.037747 10.805003 6.943637 8.936749 39 H 9.374891 7.315585 9.416674 4.961793 8.060792 40 H 7.074121 6.428895 7.512066 2.703579 5.604222 41 H 3.371227 5.059697 4.087945 3.175955 4.531263 42 H 3.392060 7.736266 4.618906 6.934166 6.071242 43 H 2.137743 7.857257 3.943006 6.552919 4.572525 44 H 2.796422 5.163137 2.685932 3.641471 2.566122 45 H 4.096028 4.612437 3.793749 2.552435 3.055010 46 H 4.260370 7.308494 6.156623 2.616858 3.063773 47 H 4.433686 8.528813 6.746335 3.864069 2.517577 48 H 3.080085 7.765529 5.621139 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304076 4.963808 4.307661 0.000000 40 H 4.757205 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732883 9.992855 7.244894 5.378716 42 H 11.087039 12.184223 13.835386 11.496061 9.443881 43 H 9.714280 11.113983 13.068409 11.479264 9.188695 44 H 5.967050 7.011942 8.965517 8.253117 6.074403 45 H 4.770648 5.427634 7.243606 6.626993 4.574443 46 H 5.814309 6.861338 8.425341 6.309385 3.968383 47 H 5.432831 7.012115 8.900824 7.515793 5.117383 48 H 6.732153 8.111852 9.907824 8.018695 5.635106 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955476 4.508713 0.000000 45 H 4.539956 7.164073 6.067123 1.773242 0.000000 46 H 3.523946 6.455650 6.093238 4.759039 4.400001 47 H 4.917065 6.926139 6.014925 4.912514 4.844433 48 H 3.562905 5.188876 4.586886 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969863340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425829030 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000008 -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 3.44D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2849 1482. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2790 2671. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000185 -0.000003044 -0.000001868 2 9 -0.000000469 -0.000001567 -0.000000927 3 9 0.000002184 0.000002694 0.000001284 4 8 0.000000644 0.000000779 0.000000282 5 7 -0.000002118 0.000000781 0.000000839 6 7 -0.000002145 0.000001302 0.000001277 7 7 -0.000002750 0.000002079 0.000001906 8 7 0.000000389 -0.000000901 -0.000000707 9 7 0.000000110 0.000001864 0.000001193 10 6 -0.000002733 0.000002432 0.000002059 11 6 -0.000002424 0.000001159 0.000001281 12 6 -0.000001430 -0.000000420 0.000000010 13 6 0.000000167 -0.000000106 -0.000000143 14 6 0.000000768 -0.000001292 -0.000000953 15 6 0.000002300 -0.000001060 -0.000001110 16 6 0.000000338 -0.000001673 -0.000001158 17 6 -0.000000426 -0.000002545 -0.000001622 18 6 -0.000000004 -0.000001428 -0.000000829 19 6 -0.000000073 0.000001433 0.000000697 20 6 0.000000019 -0.000000719 -0.000000435 21 6 -0.000000710 -0.000001107 -0.000000588 22 6 -0.000000506 -0.000000536 -0.000000221 23 6 0.000000065 0.000000607 0.000000471 24 6 0.000000753 0.000001031 0.000000656 25 6 0.000000789 0.000000342 0.000000095 26 6 0.000000518 0.000000217 0.000000065 27 6 0.000001245 0.000001295 0.000000570 28 6 0.000001370 0.000001658 0.000000851 29 6 0.000001180 0.000000932 0.000000344 30 6 0.000000510 -0.000000171 -0.000000203 31 6 0.000000097 -0.000000466 -0.000000323 32 1 -0.000003001 0.000003039 0.000002524 33 1 -0.000002283 0.000000741 0.000000925 34 1 0.000000582 0.000000399 0.000000255 35 1 0.000000344 -0.000001957 -0.000001336 36 1 -0.000000679 -0.000003189 -0.000001899 37 1 -0.000001321 -0.000001927 -0.000000995 38 1 -0.000001262 -0.000000748 -0.000000271 39 1 0.000001329 0.000001884 0.000000941 40 1 0.000001307 0.000000684 0.000000154 41 1 0.000001459 0.000001883 0.000000923 42 1 0.000001380 0.000001226 0.000000530 43 1 0.000000163 -0.000000750 -0.000000513 44 1 -0.000001835 -0.000001006 -0.000000325 45 1 -0.000001710 -0.000000609 -0.000000046 46 1 0.000002719 -0.000000408 -0.000000793 47 1 0.000002728 -0.000001916 -0.000001759 48 1 0.000002609 -0.000000917 -0.000001106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003189 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000035 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= -1.55D-11 DEPred=-5.48D-12 R= 2.82D+00 Trust test= 2.82D+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 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.26473406D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976484D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 -0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 0.00000 0.00000 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0.00000 3.14020 D85 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00686 D86 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D87 -3.11517 0.00000 0.00000 0.00000 0.00000 -3.11517 D88 0.01639 0.00000 0.00000 0.00000 0.00000 0.01639 D89 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D90 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D91 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D94 0.00359 0.00000 0.00000 0.00000 0.00000 0.00359 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13286 -0.00000 0.00000 -0.00000 -0.00000 -3.13286 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.10343 0.00000 0.00000 0.00000 0.00000 -3.10343 D102 0.03222 0.00000 0.00000 0.00000 0.00000 0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 -0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.032672D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995619 7.983394 6.705350 2 9 0 -2.015820 10.796384 2.824370 3 9 0 2.461923 9.478504 0.052751 4 8 0 1.049063 8.394231 4.505522 5 7 0 1.083580 11.158343 5.096596 6 7 0 2.107078 10.873410 5.928114 7 7 0 2.704417 12.485609 4.456998 8 7 0 -0.529294 7.361545 6.476197 9 7 0 3.815242 4.266422 11.913515 10 6 0 3.051366 11.696197 5.506313 11 6 0 1.457775 12.111899 4.225241 12 6 0 -0.144641 10.403712 5.144057 13 6 0 -0.084434 9.167516 4.203926 14 6 0 -1.387740 8.321465 4.371863 15 6 0 -1.376295 7.099203 3.446651 16 6 0 -1.519538 7.873710 5.799365 17 6 0 -2.201484 7.296356 8.061293 18 6 0 -0.888086 7.035864 7.764224 19 6 0 3.016498 4.738411 11.211702 20 6 0 0.111993 6.451373 8.664039 21 6 0 -0.089769 6.418188 10.052230 22 6 0 0.857433 5.854174 10.892030 23 6 0 2.034938 5.317649 10.349718 24 6 0 2.252404 5.352663 8.964997 25 6 0 1.295647 5.915973 8.134337 26 6 0 0.061841 9.644871 2.768035 27 6 0 1.202559 9.324517 2.032185 28 6 0 1.349020 9.801980 0.737676 29 6 0 0.392156 10.601098 0.127937 30 6 0 -0.751291 10.927086 0.851524 31 6 0 -0.895472 10.448475 2.144774 32 1 0 4.023668 11.731609 5.978898 33 1 0 0.798725 12.498508 3.461026 34 1 0 0.851651 7.943408 5.351502 35 1 0 -2.242822 8.955943 4.124738 36 1 0 -2.739596 7.103871 8.978927 37 1 0 -0.985769 6.852624 10.484252 38 1 0 0.697629 5.833819 11.965116 39 1 0 3.164656 4.936627 8.549745 40 1 0 1.455232 5.938311 7.061678 41 1 0 1.971928 8.707473 2.479591 42 1 0 0.541106 10.957482 -0.885611 43 1 0 -1.532114 11.548535 0.425908 44 1 0 -0.974365 11.057405 4.872954 45 1 0 -0.277740 10.078345 6.177003 46 1 0 -0.497668 6.482881 3.650289 47 1 0 -2.273074 6.493705 3.600654 48 1 0 -1.346255 7.412243 2.399758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892334 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241476 4.795726 0.000000 5 N 5.413709 3.860092 5.492000 2.826813 0.000000 6 N 5.915556 5.161148 6.049097 3.047866 1.349132 7 N 7.603647 5.272532 5.338434 4.413833 2.190396 8 N 2.553814 5.229122 7.395238 2.727858 4.349751 9 N 9.344982 12.619598 13.025936 8.920141 10.071292 10 C 7.196431 5.803349 5.916667 3.989207 2.080706 11 C 6.559589 3.969746 5.035152 3.750554 1.344824 12 C 4.052610 3.006069 5.794099 2.422947 1.442306 13 C 4.016748 2.878652 4.879846 1.404900 2.474775 14 C 2.853897 2.985707 5.900286 2.441551 3.831519 15 C 3.744746 3.803337 5.649030 2.946297 5.024929 16 C 1.735412 4.199871 7.172933 2.922787 4.249579 17 C 1.715008 6.301589 9.520812 4.941143 5.873330 18 C 2.541795 6.309949 8.755334 4.027015 5.291364 19 C 8.184293 11.505242 12.136647 7.887247 9.074481 20 C 3.980050 7.583432 9.425496 4.684662 5.985498 21 C 4.700578 8.667193 10.764118 5.997304 6.957307 22 C 6.075185 9.887778 11.541235 6.875761 7.859542 23 C 6.759742 10.151652 11.114070 6.677719 7.912906 24 C 6.290349 9.249819 9.823166 5.530469 7.073655 25 C 4.973047 7.935992 8.908639 4.401234 6.062613 26 C 5.254619 2.376096 3.627787 2.357450 2.959180 27 C 6.423534 3.626557 2.351142 2.646959 3.573191 28 C 7.602387 4.082313 1.346221 4.033410 4.572785 29 C 7.848041 3.620391 2.355802 4.946214 5.047391 30 C 6.926010 2.346963 3.614024 4.796700 4.630428 31 C 5.593398 1.355755 4.073021 3.684327 3.624061 32 H 7.990446 6.877581 6.529529 4.707144 3.122693 33 H 6.731191 3.350257 4.847988 4.242491 2.133606 34 H 4.078724 4.769513 5.746848 0.978721 3.233353 35 H 2.858691 2.264887 6.244099 3.361105 4.106096 36 H 2.451175 7.213673 10.600533 6.002526 6.791753 37 H 4.426989 8.676868 11.295930 6.500946 7.200573 38 H 6.776864 10.749098 12.581769 7.894603 8.699200 39 H 7.115726 9.692987 9.660299 5.725949 7.413828 40 H 4.911152 7.321466 7.916530 3.567976 5.590027 41 H 6.561848 4.514926 2.593094 2.248154 3.693865 42 H 8.886862 4.508634 2.599507 5.991043 6.010110 43 H 7.367732 2.559751 4.514045 5.766746 5.367442 44 H 4.110071 2.312890 6.126611 3.364782 2.072521 45 H 3.472007 3.844041 6.735876 2.718546 2.046183 46 H 4.221931 4.646852 5.538520 2.603279 5.143159 47 H 3.518577 4.379708 6.626978 3.932860 5.938334 48 H 4.645938 3.475776 4.927484 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425387 6.386712 0.000000 9 N 9.077177 11.152965 7.617034 0.000000 10 C 1.321581 1.358163 5.705349 9.840595 0.000000 11 C 2.203458 1.321926 5.619707 11.234711 2.086501 12 C 2.430144 3.594924 3.343252 9.958543 3.466441 13 C 3.268887 4.341829 2.936434 9.933074 4.233637 14 C 4.598705 5.838929 2.467103 10.019526 5.690471 15 C 5.704049 6.832743 3.156640 10.327850 6.706619 16 C 4.708197 6.396355 1.304223 8.880047 5.965773 17 C 5.992451 7.999197 2.304994 7.760226 7.312931 18 C 5.202794 7.317346 1.376159 6.856217 6.506624 19 C 8.147487 10.283117 6.471358 1.163318 8.997970 20 C 5.569565 7.799479 2.454855 5.389542 6.791122 21 C 6.456273 8.713650 3.724395 4.831521 7.641300 22 C 7.169016 9.423212 4.867726 3.508992 8.243089 23 C 7.100864 9.303334 5.075132 2.592301 8.073263 24 C 6.302573 8.450166 4.238818 3.509436 7.269200 25 C 5.486530 7.659476 2.858237 4.832346 6.587871 26 C 3.959597 4.231501 4.394711 11.254135 4.543497 27 C 4.288997 4.257676 5.157695 11.403996 4.594837 28 C 5.353808 4.782501 6.512635 12.713144 5.406102 29 C 6.054516 5.257252 7.186388 13.811064 6.098980 30 C 5.826227 5.231668 6.663281 13.696179 6.059603 31 C 4.848664 4.738723 5.331458 12.483465 5.332381 32 H 2.100572 2.150609 6.330421 9.538980 1.081648 33 H 3.230984 2.150299 6.102727 12.178308 3.146632 34 H 3.239365 4.986429 1.873636 8.084746 4.352716 35 H 5.084336 6.086388 3.317776 10.925054 6.119328 36 H 6.856174 8.890907 3.348953 7.721970 8.166012 37 H 6.818417 9.037466 4.065941 5.637459 8.033588 38 H 7.989331 10.229631 5.828166 3.489829 9.034583 39 H 6.575470 8.599391 4.881095 3.491045 7.413980 40 H 5.105396 7.156252 2.511320 5.648467 6.174144 41 H 4.074538 4.326776 4.903110 10.588657 4.388474 42 H 6.991866 5.963100 8.262732 14.809047 6.906794 43 H 6.631274 5.922499 7.425802 14.614668 6.844020 44 H 3.262286 3.968152 4.053129 10.891615 4.125010 45 H 2.526149 4.200786 2.744777 9.134469 3.761678 46 H 5.590164 6.851049 2.959528 9.580960 6.574126 47 H 6.616994 7.836559 3.473134 10.541919 7.684213 48 H 6.029468 6.810230 4.157806 11.271594 6.880554 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323892 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810789 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953080 2.505770 1.501871 2.481056 17 C 7.162047 4.732497 4.781466 3.914705 4.691985 18 C 6.617673 4.331326 4.226763 3.662040 4.345549 19 C 10.276603 8.882834 8.851083 8.889262 9.228541 20 C 7.318170 5.298785 5.225765 4.916219 5.464047 21 C 8.292589 6.322782 6.462313 6.129743 6.764066 22 C 9.163275 7.398759 7.523037 7.323995 7.872312 23 C 9.165379 7.597204 7.555394 7.514811 7.903339 24 C 8.293613 6.771892 6.533125 6.569727 6.831545 25 C 7.327811 5.581757 5.284438 5.209910 5.523921 26 C 3.187210 2.502790 1.520213 2.534749 3.001529 27 C 3.555859 3.558562 2.529320 3.631784 3.688254 28 C 4.184574 4.691407 3.804238 4.784256 4.697967 29 C 4.495104 5.048620 4.346950 5.135724 5.138535 30 C 4.203060 4.366667 3.844396 4.425733 4.666691 31 C 3.554306 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157674 6.595073 7.551891 33 H 1.080665 2.847929 3.525249 4.801868 5.820945 34 H 4.360295 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080581 5.685857 5.840304 4.953290 5.697779 37 H 8.532649 6.468029 6.753786 6.299235 7.052739 38 H 9.994888 8.253496 8.482997 8.258004 8.858137 39 H 8.549813 7.241490 6.880635 7.045291 7.165091 40 H 6.794010 5.116315 4.578765 4.582251 4.736416 41 H 3.860281 3.802167 2.722791 3.875186 3.838272 42 H 5.319189 6.093751 5.431267 6.189513 6.109929 43 H 4.867417 5.049419 4.694513 5.099548 5.380123 44 H 2.728881 1.090528 2.193457 2.811998 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187711 46 H 5.986666 4.210569 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233667 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410208 3.771789 2.451260 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451290 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217454 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524247 12.810468 9.495459 30 C 5.864677 8.201587 7.933836 12.642358 9.045035 31 C 4.513857 6.829840 6.574511 11.406906 7.713146 32 H 6.755942 7.922143 7.025862 8.792124 7.098738 33 H 5.677229 7.564793 7.155650 11.189754 8.006921 34 H 2.414120 4.133192 3.109911 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746924 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766757 4.026796 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648540 6.840814 42 H 7.644920 10.048519 9.604235 13.825678 10.568111 43 H 6.509880 8.765169 8.638858 13.542563 9.826034 44 H 3.360262 5.081025 4.953754 9.799816 6.063664 45 H 2.558337 3.871796 3.485468 8.044569 4.414993 46 H 2.756293 4.798092 4.169254 8.518656 5.050779 47 H 2.703064 4.532844 4.421249 9.433381 5.597160 48 H 3.435157 5.726938 5.397136 10.189865 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968310 9.000091 8.949854 7.850093 6.650124 27 C 8.627745 9.521515 9.269801 8.058641 6.990214 28 C 10.014044 10.905858 10.628785 9.396880 8.355507 29 C 10.780564 11.773506 11.623182 10.445105 9.320361 30 C 10.267461 11.363722 11.377370 10.291979 9.074171 31 C 8.911803 10.034678 10.111072 9.076997 7.824285 32 H 7.857788 8.289038 8.012366 7.262584 6.775665 33 H 9.011308 9.968472 10.027314 9.136191 8.088048 34 H 5.030846 5.921349 5.768617 4.661697 3.471569 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261493 5.278809 5.290273 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175345 8.952794 8.569350 7.307113 6.342395 42 H 11.859155 12.839651 12.659853 11.461982 10.360772 43 H 11.003040 12.152176 12.248666 11.208366 9.957001 44 H 7.009261 8.164457 8.485025 7.726638 6.497991 45 H 5.333804 6.431463 6.739752 6.042071 4.861280 46 H 6.415248 7.394213 7.256322 6.089862 4.862515 47 H 6.811413 7.960731 8.092709 7.110423 5.798606 48 H 7.818390 8.910808 8.889412 7.764959 6.488749 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431578 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510009 5.415653 6.192546 6.978515 7.052479 33 H 3.027619 3.504125 3.871785 3.856805 3.417809 34 H 3.192660 3.612266 4.998906 5.878782 5.632190 35 H 2.761655 4.047873 5.008922 5.062022 4.101707 36 H 7.271857 8.290300 9.587220 10.018906 9.199185 37 H 8.272493 9.073945 10.447281 11.099684 10.461628 38 H 9.975703 10.540543 11.925855 12.764758 12.310673 39 H 8.076087 8.098270 9.380651 10.521398 10.511082 40 H 5.840848 6.068446 7.411628 8.423092 8.265751 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976414 4.906601 4.958909 4.029720 45 H 3.453155 4.465318 5.684101 6.108455 5.413440 46 H 3.330105 3.685637 4.786438 5.491671 5.258172 47 H 4.009355 4.749065 5.679868 6.002824 5.434005 48 H 2.665143 3.207546 3.967099 4.283928 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367486 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428420 4.980541 4.932102 0.000000 35 H 2.821925 7.100080 4.716067 3.479359 0.000000 36 H 7.828973 8.726848 8.489349 5.173015 5.219205 37 H 9.082136 8.318484 9.186192 5.559770 6.815244 38 H 10.966866 9.037769 10.804991 6.943629 8.936746 39 H 9.374900 7.315664 9.416726 4.961802 8.060794 40 H 7.074131 6.428964 7.512116 2.703595 5.604224 41 H 3.371227 5.059663 4.087978 3.175954 4.531265 42 H 3.392061 7.736214 4.618916 6.934166 6.071245 43 H 2.137743 7.857222 3.942995 6.552919 4.572525 44 H 2.796424 5.163138 2.685920 3.641472 2.566116 45 H 4.096030 4.612444 3.793744 2.552436 3.055016 46 H 4.260370 7.308491 6.156640 2.616854 3.063772 47 H 4.433687 8.528813 6.746340 3.864067 2.517577 48 H 3.080085 7.765516 5.621149 3.718295 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324873 0.000000 38 H 4.727036 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757200 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732870 9.992842 7.244904 5.378731 42 H 11.087039 12.184210 13.835375 11.496071 9.443893 43 H 9.714278 11.113971 13.068399 11.479272 9.188705 44 H 5.967033 7.011917 8.965499 8.253133 6.074420 45 H 4.770640 5.427612 7.243590 6.627009 4.574465 46 H 5.814315 6.861341 8.425341 6.309372 3.968369 47 H 5.432841 7.012125 8.900829 7.515777 5.117365 48 H 6.732158 8.111853 9.907823 8.018686 5.635096 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955477 4.508715 0.000000 45 H 4.539950 7.164070 6.067125 1.773242 0.000000 46 H 3.523953 6.455656 6.093239 4.759035 4.400002 47 H 4.917072 6.926145 6.014926 4.912509 4.844437 48 H 3.562911 5.188882 4.586887 4.420656 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8971129497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8427094879 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000011 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 3.33D-15 for 2083. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1456. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2950 2745. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000252 -0.000002998 -0.000001941 2 9 -0.000000527 -0.000001538 -0.000000863 3 9 0.000002065 0.000002703 0.000001356 4 8 0.000000629 0.000000724 0.000000492 5 7 -0.000001877 0.000000648 0.000000859 6 7 -0.000002407 0.000001524 0.000001460 7 7 -0.000002919 0.000002277 0.000002013 8 7 0.000000493 -0.000000896 -0.000000629 9 7 0.000000135 0.000001874 0.000001224 10 6 -0.000002659 0.000002164 0.000001894 11 6 -0.000002344 0.000001143 0.000001062 12 6 -0.000001411 -0.000000253 0.000000092 13 6 0.000000049 -0.000000218 -0.000000108 14 6 0.000000785 -0.000001244 -0.000000990 15 6 0.000002293 -0.000001201 -0.000001245 16 6 0.000000389 -0.000001580 -0.000001067 17 6 -0.000000289 -0.000002622 -0.000001537 18 6 0.000000013 -0.000001416 -0.000000961 19 6 0.000000084 0.000001285 0.000000847 20 6 0.000000005 -0.000000710 -0.000000543 21 6 -0.000000698 -0.000001150 -0.000000516 22 6 -0.000000855 -0.000000374 -0.000000117 23 6 0.000000140 0.000000611 0.000000353 24 6 0.000000797 0.000001051 0.000000455 25 6 0.000000732 0.000000406 0.000000089 26 6 0.000000531 0.000000198 -0.000000005 27 6 0.000001104 0.000001315 0.000000656 28 6 0.000001610 0.000001630 0.000000646 29 6 0.000001110 0.000000921 0.000000417 30 6 0.000000410 -0.000000140 -0.000000177 31 6 0.000000264 -0.000000531 -0.000000391 32 1 -0.000002992 0.000003031 0.000002564 33 1 -0.000002258 0.000000703 0.000000925 34 1 0.000000508 0.000000537 0.000000086 35 1 0.000000383 -0.000001966 -0.000001320 36 1 -0.000000760 -0.000003177 -0.000001916 37 1 -0.000001312 -0.000001969 -0.000000993 38 1 -0.000001261 -0.000000778 -0.000000240 39 1 0.000001375 0.000001891 0.000000933 40 1 0.000001330 0.000000675 0.000000208 41 1 0.000001471 0.000001880 0.000000915 42 1 0.000001397 0.000001225 0.000000498 43 1 0.000000187 -0.000000746 -0.000000519 44 1 -0.000001812 -0.000001019 -0.000000244 45 1 -0.000001704 -0.000000690 -0.000000107 46 1 0.000002708 -0.000000401 -0.000000783 47 1 0.000002736 -0.000001880 -0.000001744 48 1 0.000002602 -0.000000918 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003177 RMS 0.000001353 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 0.000000033 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= -3.46D-11 DEPred=-8.03D-12 R= 4.30D+00 Trust test= 4.30D+00 RLast= 6.27D-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 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.82517967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976507D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 -0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 -0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 -0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 -0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 -0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 -0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 A69 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 -0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06121 -0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05365 -0.00000 0.00000 -0.00000 -0.00000 -3.05365 D13 0.09598 -0.00000 0.00000 -0.00000 -0.00000 0.09598 D14 -1.55611 -0.00000 0.00000 -0.00002 -0.00002 -1.55613 D15 2.58757 -0.00000 0.00000 -0.00002 -0.00002 2.58755 D16 0.53857 -0.00000 0.00000 -0.00002 -0.00002 0.53855 D17 1.47770 -0.00000 0.00000 -0.00001 -0.00001 1.47768 D18 -0.66181 -0.00000 0.00000 -0.00002 -0.00002 -0.66183 D19 -2.71080 -0.00000 0.00000 -0.00002 -0.00002 -2.71082 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00878 D27 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 -0.00000 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-0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.188002D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995621 7.983388 6.705347 2 9 0 -2.015821 10.796392 2.824372 3 9 0 2.461907 9.478493 0.052739 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096601 6 7 0 2.107070 10.873408 5.928138 7 7 0 2.704441 12.485587 4.457012 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815247 4.266436 11.913518 10 6 0 3.051369 11.696184 5.506341 11 6 0 1.457799 12.111882 4.225241 12 6 0 -0.144641 10.403715 5.144055 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376299 7.099207 3.446650 16 6 0 -1.519538 7.873713 5.799364 17 6 0 -2.201485 7.296349 8.061289 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738423 11.211703 20 6 0 0.111994 6.451376 8.664037 21 6 0 -0.089775 6.418176 10.052227 22 6 0 0.857428 5.854165 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252416 5.352686 8.964999 25 6 0 1.295658 5.915994 8.134338 26 6 0 0.061837 9.644873 2.768031 27 6 0 1.202551 9.324513 2.032177 28 6 0 1.349009 9.801974 0.737667 29 6 0 0.392145 10.601094 0.127931 30 6 0 -0.751298 10.927088 0.851522 31 6 0 -0.895476 10.448478 2.144772 32 1 0 4.023664 11.731596 5.978941 33 1 0 0.798764 12.498485 3.461012 34 1 0 0.851649 7.943413 5.351500 35 1 0 -2.242823 8.955948 4.124739 36 1 0 -2.739599 7.103860 8.978921 37 1 0 -0.985783 6.852598 10.484247 38 1 0 0.697617 5.833799 11.965113 39 1 0 3.164675 4.936665 8.549748 40 1 0 1.455250 5.938342 7.061681 41 1 0 1.971920 8.707467 2.479582 42 1 0 0.541092 10.957476 -0.885619 43 1 0 -1.532121 11.548538 0.425907 44 1 0 -0.974359 11.057413 4.872950 45 1 0 -0.277745 10.078347 6.177000 46 1 0 -0.497672 6.482884 3.650286 47 1 0 -2.273079 6.493710 3.600654 48 1 0 -1.346261 7.412247 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622499 4.241476 4.795727 0.000000 5 N 5.413714 3.860098 5.492012 2.826806 0.000000 6 N 5.915549 5.161155 6.049134 3.047872 1.349132 7 N 7.603651 5.272548 5.338452 4.413819 2.190396 8 N 2.553814 5.229122 7.395237 2.727857 4.349741 9 N 9.344982 12.619598 13.025942 8.920143 10.071277 10 C 7.196427 5.803361 5.916705 3.989204 2.080706 11 C 6.559599 3.969759 5.035151 3.750536 1.344824 12 C 4.052617 3.006067 5.794103 2.422946 1.442306 13 C 4.016750 2.878652 4.879846 1.404900 2.474774 14 C 2.853896 2.985708 5.900282 2.441551 3.831518 15 C 3.744741 3.803339 5.649023 2.946298 5.024929 16 C 1.735412 4.199872 7.172930 2.922786 4.249575 17 C 1.715008 6.301592 9.520812 4.941144 5.873331 18 C 2.541795 6.309950 8.755333 4.027016 5.291358 19 C 8.184294 11.505242 12.136652 7.887249 9.074466 20 C 3.980050 7.583432 9.425497 4.684663 5.985488 21 C 4.700577 8.667197 10.764125 5.997310 6.957307 22 C 6.075184 9.887781 11.541243 6.875767 7.859539 23 C 6.759742 10.151652 11.114074 6.677721 7.912892 24 C 6.290350 9.249815 9.823164 5.530465 7.073631 25 C 4.973048 7.935988 8.908635 4.401229 6.062589 26 C 5.254620 2.376095 3.627787 2.357450 2.959186 27 C 6.423533 3.626557 2.351142 2.646960 3.573200 28 C 7.602385 4.082314 1.346221 4.033411 4.572797 29 C 7.848040 3.620392 2.355802 4.946215 5.047405 30 C 6.926010 2.346963 3.614025 4.796701 4.630440 31 C 5.593400 1.355755 4.073021 3.684327 3.624070 32 H 7.990437 6.877594 6.529581 4.707145 3.122692 33 H 6.731209 3.350272 4.847962 4.242466 2.133606 34 H 4.078724 4.769512 5.746849 0.978721 3.233342 35 H 2.858691 2.264888 6.244096 3.361105 4.106098 36 H 2.451174 7.213676 10.600532 6.002528 6.791755 37 H 4.426988 8.676876 11.295940 6.500956 7.200584 38 H 6.776863 10.749103 12.581779 7.894611 8.699203 39 H 7.115727 9.692980 9.660293 5.725941 7.413795 40 H 4.911154 7.321459 7.916520 3.567963 5.589993 41 H 6.561847 4.514926 2.593094 2.248155 3.693872 42 H 8.886860 4.508634 2.599507 5.991043 6.010125 43 H 7.367733 2.559751 4.514045 5.766747 5.367454 44 H 4.110086 2.312887 6.126611 3.364782 2.072522 45 H 3.472010 3.844035 6.735881 2.718547 2.046182 46 H 4.221925 4.646854 5.538513 2.603281 5.143157 47 H 3.518568 4.379710 6.626970 3.932861 5.938333 48 H 4.645933 3.475779 4.927475 3.337080 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425371 6.386695 0.000000 9 N 9.077153 11.152928 7.617035 0.000000 10 C 1.321581 1.358163 5.705331 9.840558 0.000000 11 C 2.203459 1.321926 5.619695 11.234687 2.086501 12 C 2.430143 3.594924 3.343250 9.958541 3.466440 13 C 3.268894 4.341827 2.936434 9.933076 4.233641 14 C 4.598705 5.838929 2.467103 10.019528 5.690470 15 C 5.704054 6.832742 3.156643 10.327855 6.706621 16 C 4.708188 6.396349 1.304223 8.880048 5.965764 17 C 5.992438 7.999194 2.304994 7.760226 7.312919 18 C 5.202777 7.317332 1.376159 6.856218 6.506605 19 C 8.147464 10.283083 6.471359 1.163318 8.997934 20 C 5.569545 7.799458 2.454855 5.389543 6.791096 21 C 6.456262 8.713641 3.724396 4.831521 7.641285 22 C 7.169002 9.423196 4.867727 3.508992 8.243069 23 C 7.100840 9.303302 5.075133 2.592301 8.073229 24 C 6.302541 8.450121 4.238818 3.509436 7.269155 25 C 5.486498 7.659435 2.858236 4.832346 6.587829 26 C 3.959615 4.231509 4.394710 11.254137 4.543514 27 C 4.289026 4.257686 5.157694 11.404000 4.594863 28 C 5.353841 4.782521 6.512634 12.713149 5.406136 29 C 6.054546 5.257278 7.186387 13.811067 6.099015 30 C 5.826250 5.231693 6.663280 13.696181 6.059631 31 C 4.848680 4.738741 5.331458 12.483467 5.332401 32 H 2.100572 2.150610 6.330400 9.538933 1.081648 33 H 3.230984 2.150299 6.102718 12.178287 3.146632 34 H 3.239361 4.986410 1.873635 8.084748 4.352704 35 H 5.084336 6.086393 3.317776 10.925054 6.119330 36 H 6.856162 8.890906 3.348953 7.721971 8.166001 37 H 6.818415 9.037471 4.065943 5.637458 8.033585 38 H 7.989323 10.229624 5.828168 3.489828 9.034570 39 H 6.575431 8.599333 4.881095 3.491046 7.413924 40 H 5.105356 7.156200 2.511319 5.648467 6.174093 41 H 4.074568 4.326778 4.903109 10.588662 4.388497 42 H 6.991898 5.963129 8.262730 14.809051 6.906832 43 H 6.631294 5.922527 7.425801 14.614669 6.844048 44 H 3.262282 3.968155 4.053132 10.891616 4.125010 45 H 2.526142 4.200785 2.744772 9.134470 3.761673 46 H 5.590169 6.851042 2.959531 9.580966 6.574126 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029478 6.810232 4.157808 11.271599 6.880562 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323886 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413361 2.953081 2.505770 1.501871 2.481056 17 C 7.162051 4.732503 4.781469 3.914705 4.691981 18 C 6.617667 4.331328 4.226764 3.662040 4.345549 19 C 10.276581 8.882833 8.851084 8.889263 9.228546 20 C 7.318158 5.298785 5.225766 4.916220 5.464049 21 C 8.292589 6.322791 6.462319 6.129745 6.764066 22 C 9.163269 7.398766 7.523042 7.323996 7.872313 23 C 9.165359 7.597203 7.555395 7.514812 7.903343 24 C 8.293579 6.771883 6.533121 6.569728 6.831551 25 C 7.327780 5.581747 5.284433 5.209910 5.523927 26 C 3.187209 2.502791 1.520213 2.534748 3.001528 27 C 3.555855 3.558565 2.529320 3.631782 3.688250 28 C 4.184576 4.691411 3.804238 4.784253 4.697961 29 C 4.495113 5.048623 4.346950 5.135722 5.138531 30 C 4.203074 4.366668 3.844396 4.425732 4.666689 31 C 3.554316 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157680 6.595072 7.551895 33 H 1.080665 2.847930 3.525237 4.801866 5.820937 34 H 4.360276 2.662464 1.921359 2.473355 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080588 5.685864 5.840307 4.953290 5.697774 37 H 8.532662 6.468045 6.753796 6.299238 7.052737 38 H 9.994890 8.253506 8.483004 8.258007 8.858137 39 H 8.549768 7.241475 6.880628 7.045291 7.165099 40 H 6.793967 5.116297 4.578754 4.582250 4.736425 41 H 3.860269 3.802170 2.722792 3.875183 3.838266 42 H 5.319200 6.093754 5.431267 6.189510 6.109924 43 H 4.867434 5.049420 4.694513 5.099547 5.380122 44 H 2.728888 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752678 4.187709 46 H 5.986657 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715872 10.202887 6.705507 27 C 4.868910 7.214644 6.516518 10.420477 7.309295 28 C 6.129235 8.515844 7.875813 11.752681 8.693909 29 C 6.577103 8.976994 8.524247 12.810471 9.495459 30 C 5.864676 8.201588 7.933836 12.642359 9.045035 31 C 4.513857 6.829842 6.574512 11.406908 7.713147 32 H 6.755930 7.922125 7.025838 8.792078 7.098706 33 H 5.677229 7.564804 7.155648 11.189734 8.006913 34 H 2.414119 4.133192 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862469 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648544 6.840815 42 H 7.644918 10.048518 9.604235 13.825681 10.568112 43 H 6.509880 8.765170 8.638858 13.542564 9.826035 44 H 3.360269 5.081037 4.953761 9.799817 6.063669 45 H 2.558334 3.871800 3.485468 8.044569 4.414994 46 H 2.756293 4.798088 4.169254 8.518662 5.050781 47 H 2.703064 4.532837 4.421248 9.433386 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968316 9.000097 8.949855 7.850090 6.650120 27 C 8.627751 9.521521 9.269803 8.058638 6.990210 28 C 10.014051 10.905865 10.628788 9.396877 8.355503 29 C 10.780570 11.773512 11.623184 10.445102 9.320357 30 C 10.267466 11.363727 11.377371 10.291976 9.074167 31 C 8.911808 10.034682 10.111073 9.076994 7.824281 32 H 7.857765 8.289008 8.012322 7.262530 6.775616 33 H 9.011314 9.968471 10.027298 9.136161 8.088021 34 H 5.030851 5.921354 5.768619 4.661694 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261491 5.278810 5.290275 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175352 8.952802 8.569354 7.307111 6.342390 42 H 11.859161 12.839657 12.659855 11.461979 10.360768 43 H 11.003045 12.152181 12.248667 11.208363 9.956997 44 H 7.009273 8.164467 8.485027 7.726633 6.497986 45 H 5.333814 6.431471 6.739753 6.042063 4.861271 46 H 6.415248 7.394214 7.256327 6.089869 4.862522 47 H 6.811410 7.960729 8.092713 7.110432 5.798614 48 H 7.818390 8.910809 8.889416 7.764965 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510030 5.415687 6.192590 6.978559 7.052512 33 H 3.027604 3.504099 3.871763 3.856794 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761654 4.047871 5.008920 5.062019 4.101706 36 H 7.271859 8.290301 9.587221 10.018906 9.199186 37 H 8.272502 9.073955 10.447292 11.099693 10.461637 38 H 9.975711 10.540553 11.925865 12.764767 12.310680 39 H 8.076080 8.098264 9.380644 10.521391 10.511075 40 H 5.840838 6.068436 7.411618 8.423083 8.265743 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976414 4.906601 4.958908 4.029718 45 H 3.453155 4.465321 5.684105 6.108457 5.413440 46 H 3.330105 3.685633 4.786433 5.491668 5.258170 47 H 4.009354 4.749060 5.679862 6.002818 5.434002 48 H 2.665142 3.207541 3.967092 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367510 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980531 4.932081 0.000000 35 H 2.821925 7.100081 4.716075 3.479358 0.000000 36 H 7.828975 8.726829 8.489365 5.173016 5.219205 37 H 9.082145 8.318471 9.186212 5.559778 6.815246 38 H 10.966873 9.037746 10.804999 6.943636 8.936748 39 H 9.374893 7.315600 9.416682 4.961796 8.060793 40 H 7.074124 6.428908 7.512075 2.703583 5.604223 41 H 3.371227 5.059696 4.087948 3.175956 4.531263 42 H 3.392060 7.736262 4.618907 6.934166 6.071242 43 H 2.137743 7.857255 3.943005 6.552919 4.572525 44 H 2.796422 5.163137 2.685931 3.641471 2.566121 45 H 4.096028 4.612437 3.793749 2.552435 3.055010 46 H 4.260371 7.308494 6.156625 2.616857 3.063773 47 H 4.433686 8.528814 6.746335 3.864069 2.517577 48 H 3.080085 7.765528 5.621140 3.718297 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324867 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304075 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992853 7.244897 5.378720 42 H 11.087039 12.184220 13.835384 11.496064 9.443884 43 H 9.714279 11.113980 13.068406 11.479266 9.188698 44 H 5.967047 7.011937 8.965513 8.253121 6.074408 45 H 4.770646 5.427629 7.243602 6.626997 4.574448 46 H 5.814309 6.861339 8.425341 6.309382 3.968380 47 H 5.432833 7.012117 8.900825 7.515789 5.117379 48 H 6.732154 8.111852 9.907824 8.018693 5.635104 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955476 4.508713 0.000000 45 H 4.539956 7.164073 6.067124 1.773242 0.000000 46 H 3.523947 6.455651 6.093238 4.759039 4.400001 47 H 4.917066 6.926139 6.014925 4.912514 4.844433 48 H 3.562905 5.188876 4.586886 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969938574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425904245 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000009 -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 307. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2255 855. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000171 -0.000003055 -0.000001842 2 9 -0.000000479 -0.000001563 -0.000000930 3 9 0.000002179 0.000002693 0.000001290 4 8 0.000000661 0.000000798 0.000000269 5 7 -0.000002249 0.000000787 0.000000768 6 7 -0.000002032 0.000001275 0.000001363 7 7 -0.000002809 0.000002029 0.000001908 8 7 0.000000430 -0.000000923 -0.000000697 9 7 0.000000050 0.000001899 0.000001140 10 6 -0.000002738 0.000002476 0.000002022 11 6 -0.000002275 0.000001225 0.000001299 12 6 -0.000001463 -0.000000476 -0.000000002 13 6 0.000000175 -0.000000108 -0.000000120 14 6 0.000000769 -0.000001290 -0.000000961 15 6 0.000002297 -0.000001056 -0.000001103 16 6 0.000000287 -0.000001655 -0.000001187 17 6 -0.000000419 -0.000002546 -0.000001643 18 6 -0.000000046 -0.000001428 -0.000000774 19 6 0.000000209 0.000001270 0.000000938 20 6 0.000000015 -0.000000714 -0.000000423 21 6 -0.000000723 -0.000001095 -0.000000648 22 6 -0.000000652 -0.000000472 -0.000000170 23 6 -0.000000045 0.000000669 0.000000391 24 6 0.000000775 0.000001040 0.000000485 25 6 0.000000743 0.000000363 0.000000092 26 6 0.000000515 0.000000216 0.000000081 27 6 0.000001284 0.000001284 0.000000538 28 6 0.000001349 0.000001675 0.000000843 29 6 0.000001183 0.000000921 0.000000357 30 6 0.000000535 -0.000000176 -0.000000220 31 6 0.000000067 -0.000000433 -0.000000346 32 1 -0.000003022 0.000003034 0.000002514 33 1 -0.000002293 0.000000732 0.000000925 34 1 0.000000577 0.000000392 0.000000265 35 1 0.000000339 -0.000001955 -0.000001335 36 1 -0.000000664 -0.000003184 -0.000001919 37 1 -0.000001305 -0.000001937 -0.000000993 38 1 -0.000001243 -0.000000762 -0.000000240 39 1 0.000001363 0.000001869 0.000000955 40 1 0.000001317 0.000000683 0.000000160 41 1 0.000001460 0.000001879 0.000000932 42 1 0.000001377 0.000001223 0.000000539 43 1 0.000000163 -0.000000753 -0.000000506 44 1 -0.000001847 -0.000001000 -0.000000328 45 1 -0.000001705 -0.000000610 -0.000000028 46 1 0.000002725 -0.000000411 -0.000000792 47 1 0.000002728 -0.000001915 -0.000001758 48 1 0.000002609 -0.000000914 -0.000001109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003184 RMS 0.000001352 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 0.000000035 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= 2.23D-11 DEPred=-6.19D-12 R=-3.60D+00 Trust test=-3.60D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.07710195D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976486D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 -0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.224996D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983396 6.705351 2 9 0 -2.015820 10.796383 2.824370 3 9 0 2.461924 9.478505 0.052752 4 8 0 1.049064 8.394231 4.505523 5 7 0 1.083579 11.158344 5.096595 6 7 0 2.107079 10.873412 5.928112 7 7 0 2.704414 12.485613 4.456995 8 7 0 -0.529294 7.361544 6.476197 9 7 0 3.815241 4.266419 11.913515 10 6 0 3.051365 11.696200 5.506309 11 6 0 1.457771 12.111901 4.225240 12 6 0 -0.144641 10.403712 5.144057 13 6 0 -0.084434 9.167515 4.203926 14 6 0 -1.387739 8.321465 4.371863 15 6 0 -1.376293 7.099203 3.446652 16 6 0 -1.519537 7.873710 5.799365 17 6 0 -2.201483 7.296358 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016497 4.738409 11.211702 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089768 6.418190 10.052230 22 6 0 0.857434 5.854175 10.892030 23 6 0 2.034937 5.317647 10.349718 24 6 0 2.252402 5.352659 8.964997 25 6 0 1.295646 5.915970 8.134337 26 6 0 0.061841 9.644871 2.768035 27 6 0 1.202560 9.324517 2.032185 28 6 0 1.349021 9.801981 0.737677 29 6 0 0.392157 10.601098 0.127938 30 6 0 -0.751290 10.927086 0.851524 31 6 0 -0.895471 10.448474 2.144774 32 1 0 4.023668 11.731613 5.978894 33 1 0 0.798720 12.498510 3.461027 34 1 0 0.851651 7.943408 5.351502 35 1 0 -2.242822 8.955942 4.124738 36 1 0 -2.739595 7.103873 8.978928 37 1 0 -0.985767 6.852627 10.484252 38 1 0 0.697631 5.833821 11.965117 39 1 0 3.164653 4.936622 8.549744 40 1 0 1.455230 5.938307 7.061678 41 1 0 1.971929 8.707473 2.479592 42 1 0 0.541107 10.957482 -0.885610 43 1 0 -1.532113 11.548534 0.425908 44 1 0 -0.974366 11.057403 4.872955 45 1 0 -0.277739 10.078345 6.177003 46 1 0 -0.497666 6.482881 3.650290 47 1 0 -2.273073 6.493705 3.600654 48 1 0 -1.346254 7.412242 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892333 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622497 4.241476 4.795726 0.000000 5 N 5.413708 3.860091 5.491999 2.826814 0.000000 6 N 5.915556 5.161147 6.049094 3.047866 1.349132 7 N 7.603645 5.272530 5.338432 4.413835 2.190396 8 N 2.553814 5.229123 7.395239 2.727859 4.349753 9 N 9.344982 12.619599 13.025936 8.920142 10.071296 10 C 7.196431 5.803347 5.916663 3.989208 2.080706 11 C 6.559587 3.969743 5.035152 3.750556 1.344824 12 C 4.052608 3.006069 5.794099 2.422947 1.442306 13 C 4.016747 2.878652 4.879846 1.404900 2.474775 14 C 2.853897 2.985707 5.900286 2.441551 3.831519 15 C 3.744747 3.803337 5.649031 2.946297 5.024929 16 C 1.735412 4.199871 7.172933 2.922787 4.249579 17 C 1.715008 6.301589 9.520813 4.941142 5.873330 18 C 2.541795 6.309949 8.755334 4.027015 5.291365 19 C 8.184294 11.505243 12.136648 7.887247 9.074484 20 C 3.980050 7.583432 9.425496 4.684662 5.985500 21 C 4.700578 8.667192 10.764118 5.997303 6.957307 22 C 6.075185 9.887778 11.541235 6.875761 7.859543 23 C 6.759742 10.151653 11.114071 6.677720 7.912908 24 C 6.290349 9.249820 9.823167 5.530470 7.073659 25 C 4.973047 7.935993 8.908640 4.401235 6.062617 26 C 5.254618 2.376096 3.627787 2.357450 2.959179 27 C 6.423533 3.626557 2.351142 2.646959 3.573190 28 C 7.602386 4.082313 1.346221 4.033410 4.572784 29 C 7.848041 3.620391 2.355802 4.946214 5.047390 30 C 6.926009 2.346963 3.614024 4.796700 4.630427 31 C 5.593397 1.355755 4.073021 3.684327 3.624059 32 H 7.990447 6.877579 6.529525 4.707144 3.122693 33 H 6.731188 3.350254 4.847990 4.242493 2.133606 34 H 4.078723 4.769514 5.746848 0.978721 3.233354 35 H 2.858691 2.264887 6.244099 3.361105 4.106096 36 H 2.451175 7.213672 10.600533 6.002526 6.791752 37 H 4.426989 8.676867 11.295929 6.500945 7.200572 38 H 6.776864 10.749097 12.581768 7.894602 8.699200 39 H 7.115726 9.692988 9.660301 5.725951 7.413834 40 H 4.911151 7.321467 7.916532 3.567978 5.590032 41 H 6.561848 4.514926 2.593094 2.248154 3.693865 42 H 8.886862 4.508634 2.599507 5.991043 6.010109 43 H 7.367731 2.559751 4.514045 5.766746 5.367441 44 H 4.110068 2.312890 6.126611 3.364782 2.072521 45 H 3.472006 3.844042 6.735875 2.718546 2.046183 46 H 4.221932 4.646853 5.538521 2.603279 5.143160 47 H 3.518578 4.379708 6.626979 3.932860 5.938334 48 H 4.645939 3.475777 4.927484 3.337078 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425389 6.386714 0.000000 9 N 9.077181 11.152972 7.617035 0.000000 10 C 1.321581 1.358163 5.705352 9.840602 0.000000 11 C 2.203459 1.321926 5.619709 11.234716 2.086501 12 C 2.430144 3.594924 3.343253 9.958544 3.466441 13 C 3.268887 4.341830 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704049 6.832743 3.156640 10.327849 6.706619 16 C 4.708198 6.396356 1.304223 8.880047 5.965775 17 C 5.992452 7.999197 2.304994 7.760226 7.312932 18 C 5.202796 7.317348 1.376159 6.856218 6.506627 19 C 8.147492 10.283124 6.471358 1.163318 8.997977 20 C 5.569569 7.799482 2.454855 5.389542 6.791126 21 C 6.456275 8.713652 3.724394 4.831521 7.641303 22 C 7.169019 9.423215 4.867726 3.508992 8.243093 23 C 7.100868 9.303339 5.075132 2.592301 8.073269 24 C 6.302579 8.450173 4.238818 3.509436 7.269208 25 C 5.486536 7.659482 2.858237 4.832346 6.587878 26 C 3.959595 4.231500 4.394711 11.254135 4.543495 27 C 4.288995 4.257675 5.157695 11.403997 4.594834 28 C 5.353806 4.782499 6.512635 12.713145 5.406098 29 C 6.054513 5.257248 7.186388 13.811064 6.098976 30 C 5.826225 5.231665 6.663281 13.696180 6.059600 31 C 4.848662 4.738721 5.331459 12.483466 5.332378 32 H 2.100572 2.150609 6.330425 9.538989 1.081648 33 H 3.230984 2.150299 6.102728 12.178312 3.146632 34 H 3.239367 4.986431 1.873636 8.084746 4.352718 35 H 5.084337 6.086387 3.317777 10.925054 6.119327 36 H 6.856175 8.890907 3.348953 7.721970 8.166013 37 H 6.818418 9.037466 4.065941 5.637459 8.033589 38 H 7.989333 10.229633 5.828166 3.489829 9.034586 39 H 6.575477 8.599400 4.881095 3.491045 7.413989 40 H 5.105403 7.156259 2.511320 5.648468 6.174152 41 H 4.074536 4.326777 4.903110 10.588658 4.388472 42 H 6.991863 5.963096 8.262732 14.809048 6.906789 43 H 6.631271 5.922495 7.425802 14.614668 6.844017 44 H 3.262286 3.968151 4.053128 10.891616 4.125010 45 H 2.526150 4.200786 2.744777 9.134469 3.761678 46 H 5.590164 6.851050 2.959527 9.580959 6.574126 47 H 6.616995 7.836559 3.473134 10.541918 7.684213 48 H 6.029467 6.810229 4.157805 11.271593 6.880553 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323892 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810789 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953079 2.505770 1.501871 2.481056 17 C 7.162046 4.732496 4.781466 3.914705 4.691985 18 C 6.617674 4.331326 4.226762 3.662040 4.345549 19 C 10.276608 8.882836 8.851083 8.889262 9.228540 20 C 7.318172 5.298785 5.225765 4.916219 5.464047 21 C 8.292590 6.322781 6.462312 6.129743 6.764066 22 C 9.163276 7.398759 7.523036 7.323994 7.872311 23 C 9.165383 7.597205 7.555394 7.514811 7.903338 24 C 8.293618 6.771893 6.533126 6.569727 6.831543 25 C 7.327816 5.581758 5.284439 5.209910 5.523920 26 C 3.187210 2.502790 1.520213 2.534749 3.001529 27 C 3.555859 3.558562 2.529320 3.631784 3.688255 28 C 4.184574 4.691407 3.804238 4.784256 4.697967 29 C 4.495102 5.048620 4.346950 5.135724 5.138536 30 C 4.203058 4.366667 3.844396 4.425734 4.666691 31 C 3.554305 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453659 5.157674 6.595073 7.551891 33 H 1.080665 2.847929 3.525249 4.801868 5.820946 34 H 4.360297 2.662466 1.921360 2.473356 3.050389 35 H 4.864624 2.745434 2.170178 1.093068 2.158276 36 H 8.080580 5.685855 5.840303 4.953290 5.697779 37 H 8.532648 6.468027 6.753785 6.299235 7.052739 38 H 9.994888 8.253495 8.482996 8.258004 8.858137 39 H 8.549820 7.241492 6.880637 7.045291 7.165089 40 H 6.794016 5.116317 4.578766 4.582251 4.736414 41 H 3.860282 3.802167 2.722791 3.875186 3.838272 42 H 5.319187 6.093751 5.431267 6.189513 6.109930 43 H 4.867414 5.049419 4.694513 5.099548 5.380123 44 H 2.728881 1.090528 2.193457 2.811998 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986667 4.210568 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233667 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217454 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752678 8.693908 29 C 6.577105 8.976993 8.524247 12.810469 9.495459 30 C 5.864677 8.201586 7.933836 12.642358 9.045035 31 C 4.513857 6.829840 6.574511 11.406907 7.713146 32 H 6.755944 7.922145 7.025866 8.792132 7.098743 33 H 5.677228 7.564791 7.155650 11.189757 8.006922 34 H 2.414120 4.133191 3.109912 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746924 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766757 4.026796 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648541 6.840814 42 H 7.644920 10.048518 9.604235 13.825679 10.568111 43 H 6.509880 8.765168 8.638858 13.542563 9.826034 44 H 3.360261 5.081022 4.953752 9.799816 6.063663 45 H 2.558337 3.871794 3.485467 8.044569 4.414993 46 H 2.756293 4.798092 4.169254 8.518655 5.050778 47 H 2.703065 4.532844 4.421249 9.433380 5.597160 48 H 3.435157 5.726939 5.397136 10.189864 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968309 9.000091 8.949854 7.850094 6.650125 27 C 8.627744 9.521514 9.269801 8.058642 6.990215 28 C 10.014044 10.905857 10.628785 9.396881 8.355508 29 C 10.780564 11.773506 11.623183 10.445106 9.320361 30 C 10.267461 11.363722 11.377370 10.291980 9.074171 31 C 8.911802 10.034678 10.111073 9.076998 7.824286 32 H 7.857792 8.289043 8.012373 7.262593 6.775673 33 H 9.011308 9.968472 10.027317 9.136195 8.088052 34 H 5.030845 5.921349 5.768617 4.661698 3.471570 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940021 4.261493 5.278809 5.290273 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175345 8.952794 8.569351 7.307114 6.342396 42 H 11.859154 12.839650 12.659853 11.461983 10.360773 43 H 11.003040 12.152176 12.248666 11.208366 9.957001 44 H 7.009259 8.164456 8.485025 7.726639 6.497992 45 H 5.333803 6.431462 6.739752 6.042071 4.861281 46 H 6.415248 7.394212 7.256321 6.089860 4.862513 47 H 6.811413 7.960731 8.092708 7.110421 5.798604 48 H 7.818390 8.910807 8.889412 7.764958 6.488748 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382791 2.726834 2.397688 1.386489 32 H 5.510007 5.415651 6.192541 6.978511 7.052475 33 H 3.027620 3.504127 3.871787 3.856805 3.417807 34 H 3.192660 3.612266 4.998906 5.878782 5.632190 35 H 2.761655 4.047873 5.008922 5.062022 4.101707 36 H 7.271857 8.290300 9.587220 10.018906 9.199185 37 H 8.272492 9.073944 10.447280 11.099683 10.461627 38 H 9.975702 10.540543 11.925855 12.764758 12.310672 39 H 8.076089 8.098272 9.380652 10.521399 10.511083 40 H 5.840849 6.068448 7.411630 8.423093 8.265752 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958910 4.029721 45 H 3.453155 4.465317 5.684101 6.108455 5.413441 46 H 3.330106 3.685638 4.786439 5.491672 5.258172 47 H 4.009355 4.749065 5.679868 6.002824 5.434005 48 H 2.665144 3.207547 3.967099 4.283929 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367484 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980543 4.932104 0.000000 35 H 2.821925 7.100080 4.716066 3.479359 0.000000 36 H 7.828972 8.726850 8.489347 5.173015 5.219205 37 H 9.082135 8.318486 9.186190 5.559769 6.815243 38 H 10.966865 9.037773 10.804991 6.943628 8.936746 39 H 9.374901 7.315674 9.416731 4.961803 8.060794 40 H 7.074133 6.428973 7.512121 2.703597 5.604224 41 H 3.371227 5.059661 4.087981 3.175954 4.531265 42 H 3.392061 7.736209 4.618916 6.934166 6.071245 43 H 2.137743 7.857218 3.942992 6.552919 4.572525 44 H 2.796425 5.163138 2.685920 3.641471 2.566115 45 H 4.096030 4.612444 3.793744 2.552436 3.055017 46 H 4.260371 7.308492 6.156641 2.616854 3.063772 47 H 4.433687 8.528813 6.746339 3.864067 2.517577 48 H 3.080086 7.765516 5.621149 3.718295 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757200 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732869 9.992842 7.244906 5.378733 42 H 11.087038 12.184209 13.835375 11.496072 9.443894 43 H 9.714277 11.113970 13.068399 11.479274 9.188706 44 H 5.967030 7.011913 8.965497 8.253134 6.074421 45 H 4.770639 5.427610 7.243589 6.627011 4.574466 46 H 5.814315 6.861341 8.425340 6.309370 3.968367 47 H 5.432842 7.012125 8.900829 7.515774 5.117362 48 H 6.732159 8.111853 9.907823 8.018684 5.635095 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955478 4.508716 0.000000 45 H 4.539950 7.164070 6.067126 1.773242 0.000000 46 H 3.523953 6.455657 6.093239 4.759035 4.400001 47 H 4.917072 6.926146 6.014927 4.912508 4.844438 48 H 3.562911 5.188883 4.586888 4.420656 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970712823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426678180 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000009 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 3.33D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3100 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2199 1151. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000262 -0.000002996 -0.000001945 2 9 -0.000000511 -0.000001547 -0.000000861 3 9 0.000002076 0.000002701 0.000001347 4 8 0.000000623 0.000000715 0.000000489 5 7 -0.000001892 0.000000629 0.000000889 6 7 -0.000002408 0.000001550 0.000001410 7 7 -0.000002861 0.000002284 0.000002015 8 7 0.000000473 -0.000000879 -0.000000643 9 7 0.000000138 0.000001870 0.000001226 10 6 -0.000002674 0.000002150 0.000001925 11 6 -0.000002383 0.000001115 0.000001077 12 6 -0.000001392 -0.000000237 0.000000092 13 6 0.000000054 -0.000000195 -0.000000114 14 6 0.000000780 -0.000001244 -0.000000989 15 6 0.000002295 -0.000001197 -0.000001241 16 6 0.000000410 -0.000001599 -0.000001050 17 6 -0.000000302 -0.000002616 -0.000001538 18 6 0.000000030 -0.000001416 -0.000000995 19 6 0.000000017 0.000001329 0.000000787 20 6 0.000000016 -0.000000715 -0.000000527 21 6 -0.000000691 -0.000001154 -0.000000522 22 6 -0.000000791 -0.000000405 -0.000000126 23 6 0.000000137 0.000000611 0.000000353 24 6 0.000000794 0.000001046 0.000000511 25 6 0.000000744 0.000000398 0.000000101 26 6 0.000000518 0.000000201 -0.000000013 27 6 0.000001089 0.000001316 0.000000671 28 6 0.000001619 0.000001619 0.000000660 29 6 0.000001102 0.000000931 0.000000404 30 6 0.000000403 -0.000000139 -0.000000167 31 6 0.000000272 -0.000000546 -0.000000371 32 1 -0.000002987 0.000003036 0.000002565 33 1 -0.000002274 0.000000715 0.000000903 34 1 0.000000520 0.000000527 0.000000092 35 1 0.000000383 -0.000001966 -0.000001323 36 1 -0.000000764 -0.000003181 -0.000001902 37 1 -0.000001318 -0.000001967 -0.000000991 38 1 -0.000001260 -0.000000778 -0.000000247 39 1 0.000001365 0.000001896 0.000000939 40 1 0.000001329 0.000000676 0.000000208 41 1 0.000001469 0.000001882 0.000000913 42 1 0.000001398 0.000001227 0.000000492 43 1 0.000000185 -0.000000745 -0.000000520 44 1 -0.000001810 -0.000001019 -0.000000247 45 1 -0.000001703 -0.000000680 -0.000000123 46 1 0.000002705 -0.000000401 -0.000000785 47 1 0.000002736 -0.000001883 -0.000001746 48 1 0.000002602 -0.000000919 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003181 RMS 0.000001353 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 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= -2.41D-11 DEPred=-7.22D-12 R= 3.34D+00 Trust test= 3.34D+00 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.91099136D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 -0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000017 0.000004 NO Predicted change in Energy=-6.898723D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983389 6.705347 2 9 0 -2.015821 10.796391 2.824372 3 9 0 2.461908 9.478493 0.052739 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096601 6 7 0 2.107069 10.873409 5.928139 7 7 0 2.704440 12.485588 4.457013 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815247 4.266435 11.913518 10 6 0 3.051369 11.696185 5.506341 11 6 0 1.457799 12.111882 4.225241 12 6 0 -0.144641 10.403715 5.144055 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446650 16 6 0 -1.519537 7.873713 5.799364 17 6 0 -2.201484 7.296350 8.061289 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211703 20 6 0 0.111994 6.451376 8.664037 21 6 0 -0.089775 6.418178 10.052227 22 6 0 0.857428 5.854166 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252415 5.352684 8.964999 25 6 0 1.295657 5.915992 8.134338 26 6 0 0.061837 9.644873 2.768031 27 6 0 1.202551 9.324513 2.032177 28 6 0 1.349009 9.801974 0.737667 29 6 0 0.392145 10.601094 0.127931 30 6 0 -0.751298 10.927088 0.851522 31 6 0 -0.895476 10.448478 2.144772 32 1 0 4.023663 11.731597 5.978942 33 1 0 0.798763 12.498486 3.461012 34 1 0 0.851650 7.943413 5.351500 35 1 0 -2.242823 8.955947 4.124739 36 1 0 -2.739598 7.103861 8.978921 37 1 0 -0.985782 6.852600 10.484247 38 1 0 0.697618 5.833800 11.965113 39 1 0 3.164673 4.936661 8.549748 40 1 0 1.455248 5.938340 7.061680 41 1 0 1.971920 8.707468 2.479582 42 1 0 0.541092 10.957476 -0.885619 43 1 0 -1.532121 11.548537 0.425907 44 1 0 -0.974360 11.057413 4.872950 45 1 0 -0.277745 10.078347 6.177000 46 1 0 -0.497671 6.482884 3.650286 47 1 0 -2.273078 6.493710 3.600654 48 1 0 -1.346260 7.412247 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892336 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622498 4.241476 4.795727 0.000000 5 N 5.413713 3.860097 5.492012 2.826806 0.000000 6 N 5.915548 5.161155 6.049134 3.047873 1.349132 7 N 7.603650 5.272548 5.338452 4.413819 2.190396 8 N 2.553814 5.229122 7.395237 2.727858 4.349741 9 N 9.344982 12.619598 13.025942 8.920143 10.071278 10 C 7.196426 5.803361 5.916706 3.989204 2.080706 11 C 6.559598 3.969758 5.035151 3.750536 1.344824 12 C 4.052616 3.006066 5.794103 2.422946 1.442306 13 C 4.016750 2.878652 4.879846 1.404900 2.474774 14 C 2.853896 2.985708 5.900282 2.441551 3.831518 15 C 3.744741 3.803340 5.649023 2.946298 5.024929 16 C 1.735412 4.199871 7.172930 2.922786 4.249575 17 C 1.715008 6.301591 9.520811 4.941144 5.873330 18 C 2.541795 6.309950 8.755333 4.027016 5.291358 19 C 8.184294 11.505242 12.136653 7.887249 9.074467 20 C 3.980050 7.583432 9.425497 4.684663 5.985489 21 C 4.700577 8.667196 10.764124 5.997309 6.957307 22 C 6.075184 9.887781 11.541243 6.875766 7.859538 23 C 6.759742 10.151652 11.114074 6.677721 7.912892 24 C 6.290350 9.249815 9.823165 5.530465 7.073632 25 C 4.973048 7.935989 8.908636 4.401229 6.062590 26 C 5.254620 2.376095 3.627787 2.357450 2.959186 27 C 6.423533 3.626557 2.351142 2.646960 3.573200 28 C 7.602385 4.082314 1.346221 4.033411 4.572798 29 C 7.848040 3.620392 2.355802 4.946215 5.047404 30 C 6.926010 2.346963 3.614025 4.796701 4.630440 31 C 5.593399 1.355755 4.073021 3.684327 3.624069 32 H 7.990436 6.877593 6.529582 4.707145 3.122692 33 H 6.731208 3.350271 4.847961 4.242466 2.133606 34 H 4.078723 4.769512 5.746849 0.978721 3.233343 35 H 2.858691 2.264888 6.244096 3.361105 4.106098 36 H 2.451174 7.213675 10.600532 6.002527 6.791754 37 H 4.426988 8.676875 11.295940 6.500955 7.200582 38 H 6.776863 10.749102 12.581779 7.894611 8.699202 39 H 7.115727 9.692981 9.660294 5.725942 7.413798 40 H 4.911154 7.321459 7.916521 3.567964 5.589995 41 H 6.561847 4.514926 2.593094 2.248155 3.693872 42 H 8.886860 4.508634 2.599507 5.991043 6.010125 43 H 7.367733 2.559751 4.514045 5.766747 5.367454 44 H 4.110085 2.312887 6.126611 3.364782 2.072522 45 H 3.472009 3.844035 6.735881 2.718547 2.046182 46 H 4.221926 4.646855 5.538513 2.603281 5.143158 47 H 3.518569 4.379710 6.626970 3.932861 5.938333 48 H 4.645934 3.475780 4.927475 3.337080 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425372 6.386696 0.000000 9 N 9.077155 11.152930 7.617035 0.000000 10 C 1.321581 1.358163 5.705331 9.840559 0.000000 11 C 2.203459 1.321926 5.619696 11.234688 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268895 4.341827 2.936434 9.933076 4.233641 14 C 4.598706 5.838929 2.467103 10.019529 5.690470 15 C 5.704054 6.832742 3.156643 10.327855 6.706622 16 C 4.708188 6.396349 1.304223 8.880048 5.965764 17 C 5.992438 7.999193 2.304994 7.760226 7.312918 18 C 5.202777 7.317332 1.376159 6.856218 6.506605 19 C 8.147465 10.283084 6.471359 1.163318 8.997935 20 C 5.569545 7.799458 2.454855 5.389543 6.791096 21 C 6.456261 8.713640 3.724396 4.831521 7.641284 22 C 7.169002 9.423196 4.867727 3.508992 8.243068 23 C 7.100841 9.303303 5.075133 2.592301 8.073230 24 C 6.302543 8.450123 4.238818 3.509437 7.269157 25 C 5.486500 7.659437 2.858236 4.832347 6.587831 26 C 3.959615 4.231509 4.394710 11.254137 4.543515 27 C 4.289026 4.257686 5.157694 11.404001 4.594863 28 C 5.353842 4.782521 6.512634 12.713149 5.406137 29 C 6.054546 5.257278 7.186387 13.811067 6.099015 30 C 5.826250 5.231693 6.663280 13.696181 6.059631 31 C 4.848680 4.738741 5.331458 12.483467 5.332401 32 H 2.100572 2.150610 6.330401 9.538935 1.081648 33 H 3.230984 2.150300 6.102718 12.178288 3.146632 34 H 3.239361 4.986411 1.873635 8.084749 4.352704 35 H 5.084336 6.086393 3.317776 10.925055 6.119330 36 H 6.856161 8.890905 3.348953 7.721971 8.165999 37 H 6.818413 9.037469 4.065943 5.637458 8.033583 38 H 7.989322 10.229623 5.828168 3.489828 9.034568 39 H 6.575434 8.599336 4.881095 3.491046 7.413927 40 H 5.105359 7.156202 2.511319 5.648468 6.174096 41 H 4.074568 4.326778 4.903109 10.588662 4.388498 42 H 6.991898 5.963129 8.262730 14.809052 6.906832 43 H 6.631294 5.922527 7.425801 14.614669 6.844048 44 H 3.262282 3.968155 4.053132 10.891616 4.125010 45 H 2.526142 4.200785 2.744773 9.134470 3.761673 46 H 5.590169 6.851043 2.959531 9.580966 6.574126 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029478 6.810233 4.157808 11.271599 6.880562 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323886 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413361 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732502 4.781468 3.914705 4.691982 18 C 6.617667 4.331328 4.226764 3.662040 4.345549 19 C 10.276582 8.882834 8.851084 8.889264 9.228545 20 C 7.318158 5.298785 5.225766 4.916220 5.464049 21 C 8.292588 6.322790 6.462319 6.129745 6.764066 22 C 9.163269 7.398765 7.523041 7.323996 7.872313 23 C 9.165359 7.597204 7.555395 7.514812 7.903343 24 C 8.293581 6.771884 6.533122 6.569728 6.831550 25 C 7.327781 5.581748 5.284434 5.209910 5.523926 26 C 3.187209 2.502791 1.520213 2.534748 3.001528 27 C 3.555855 3.558565 2.529320 3.631782 3.688250 28 C 4.184576 4.691411 3.804238 4.784253 4.697961 29 C 4.495113 5.048623 4.346950 5.135722 5.138531 30 C 4.203074 4.366668 3.844396 4.425732 4.666689 31 C 3.554316 3.092160 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157680 6.595072 7.551896 33 H 1.080665 2.847930 3.525237 4.801866 5.820937 34 H 4.360276 2.662464 1.921359 2.473355 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080587 5.685863 5.840306 4.953290 5.697775 37 H 8.532661 6.468044 6.753795 6.299238 7.052737 38 H 9.994889 8.253506 8.483004 8.258007 8.858137 39 H 8.549770 7.241477 6.880629 7.045291 7.165098 40 H 6.793970 5.116299 4.578755 4.582250 4.736424 41 H 3.860270 3.802170 2.722792 3.875183 3.838266 42 H 5.319200 6.093754 5.431267 6.189510 6.109924 43 H 4.867434 5.049420 4.694513 5.099547 5.380122 44 H 2.728888 1.090528 2.193459 2.812003 4.226498 45 H 3.310097 1.091126 2.181744 2.752678 4.187709 46 H 5.986657 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760415 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715872 10.202887 6.705507 27 C 4.868910 7.214644 6.516518 10.420477 7.309295 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577103 8.976993 8.524247 12.810471 9.495459 30 C 5.864676 8.201587 7.933836 12.642360 9.045035 31 C 4.513857 6.829842 6.574511 11.406908 7.713147 32 H 6.755930 7.922124 7.025838 8.792080 7.098706 33 H 5.677229 7.564803 7.155648 11.189735 8.006913 34 H 2.414119 4.133192 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862469 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648544 6.840815 42 H 7.644918 10.048518 9.604235 13.825682 10.568111 43 H 6.509880 8.765170 8.638858 13.542564 9.826035 44 H 3.360269 5.081036 4.953761 9.799817 6.063669 45 H 2.558333 3.871799 3.485468 8.044570 4.414994 46 H 2.756293 4.798088 4.169254 8.518661 5.050780 47 H 2.703064 4.532838 4.421248 9.433386 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968315 9.000096 8.949855 7.850091 6.650121 27 C 8.627751 9.521521 9.269803 8.058639 6.990211 28 C 10.014050 10.905864 10.628788 9.396878 8.355503 29 C 10.780569 11.773512 11.623184 10.445103 9.320357 30 C 10.267466 11.363727 11.377371 10.291976 9.074167 31 C 8.911807 10.034682 10.111073 9.076994 7.824282 32 H 7.857764 8.289008 8.012324 7.262533 6.775619 33 H 9.011313 9.968471 10.027298 9.136162 8.088022 34 H 5.030851 5.921354 5.768619 4.661695 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261492 5.278810 5.290275 4.290412 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175352 8.952801 8.569354 7.307111 6.342391 42 H 11.859160 12.839657 12.659855 11.461980 10.360769 43 H 11.003045 12.152180 12.248667 11.208363 9.956998 44 H 7.009273 8.164467 8.485027 7.726634 6.497987 45 H 5.333813 6.431470 6.739753 6.042064 4.861272 46 H 6.415248 7.394214 7.256326 6.089868 4.862521 47 H 6.811410 7.960729 8.092713 7.110431 5.798614 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510030 5.415688 6.192591 6.978559 7.052513 33 H 3.027604 3.504099 3.871763 3.856794 3.417809 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761654 4.047871 5.008920 5.062019 4.101706 36 H 7.271859 8.290301 9.587220 10.018906 9.199186 37 H 8.272501 9.073954 10.447291 11.099693 10.461636 38 H 9.975710 10.540552 11.925865 12.764767 12.310680 39 H 8.076081 8.098265 9.380645 10.521392 10.511076 40 H 5.840839 6.068437 7.411619 8.423084 8.265744 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976414 4.906601 4.958908 4.029718 45 H 3.453155 4.465321 5.684105 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491668 5.258170 47 H 4.009354 4.749060 5.679862 6.002818 5.434002 48 H 2.665142 3.207541 3.967092 4.283923 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367510 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980531 4.932081 0.000000 35 H 2.821925 7.100082 4.716075 3.479358 0.000000 36 H 7.828974 8.726828 8.489364 5.173016 5.219205 37 H 9.082144 8.318469 9.186210 5.559778 6.815246 38 H 10.966872 9.037744 10.804999 6.943635 8.936748 39 H 9.374894 7.315604 9.416684 4.961797 8.060793 40 H 7.074124 6.428912 7.512077 2.703585 5.604223 41 H 3.371227 5.059696 4.087948 3.175956 4.531263 42 H 3.392060 7.736262 4.618907 6.934166 6.071242 43 H 2.137743 7.857254 3.943004 6.552919 4.572524 44 H 2.796422 5.163137 2.685931 3.641471 2.566121 45 H 4.096028 4.612437 3.793749 2.552435 3.055010 46 H 4.260371 7.308495 6.156625 2.616857 3.063773 47 H 4.433686 8.528814 6.746335 3.864069 2.517577 48 H 3.080085 7.765529 5.621140 3.718297 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304075 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732880 9.992852 7.244898 5.378721 42 H 11.087038 12.184219 13.835384 11.496065 9.443885 43 H 9.714278 11.113979 13.068406 11.479267 9.188699 44 H 5.967046 7.011935 8.965512 8.253123 6.074409 45 H 4.770645 5.427628 7.243602 6.626998 4.574449 46 H 5.814310 6.861339 8.425341 6.309381 3.968379 47 H 5.432834 7.012118 8.900825 7.515788 5.117378 48 H 6.732154 8.111852 9.907824 8.018693 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955476 4.508713 0.000000 45 H 4.539956 7.164073 6.067123 1.773242 0.000000 46 H 3.523947 6.455651 6.093238 4.759039 4.400000 47 H 4.917066 6.926139 6.014925 4.912514 4.844433 48 H 3.562904 5.188876 4.586887 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969881284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425846952 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000009 -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 1881. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2355 79. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 1610 1394. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000181 -0.000003049 -0.000001856 2 9 -0.000000471 -0.000001562 -0.000000949 3 9 0.000002193 0.000002691 0.000001278 4 8 0.000000637 0.000000813 0.000000267 5 7 -0.000002175 0.000000756 0.000000827 6 7 -0.000002112 0.000001311 0.000001270 7 7 -0.000002722 0.000002090 0.000001877 8 7 0.000000377 -0.000000908 -0.000000719 9 7 0.000000100 0.000001869 0.000001185 10 6 -0.000002750 0.000002428 0.000002078 11 6 -0.000002389 0.000001156 0.000001335 12 6 -0.000001426 -0.000000450 0.000000006 13 6 0.000000184 -0.000000091 -0.000000138 14 6 0.000000753 -0.000001300 -0.000000948 15 6 0.000002300 -0.000001045 -0.000001097 16 6 0.000000340 -0.000001674 -0.000001171 17 6 -0.000000449 -0.000002544 -0.000001623 18 6 -0.000000012 -0.000001417 -0.000000821 19 6 -0.000000053 0.000001426 0.000000706 20 6 0.000000017 -0.000000720 -0.000000418 21 6 -0.000000719 -0.000001100 -0.000000593 22 6 -0.000000489 -0.000000552 -0.000000219 23 6 0.000000050 0.000000613 0.000000479 24 6 0.000000759 0.000001031 0.000000656 25 6 0.000000797 0.000000333 0.000000088 26 6 0.000000524 0.000000216 0.000000073 27 6 0.000001260 0.000001289 0.000000557 28 6 0.000001348 0.000001664 0.000000865 29 6 0.000001179 0.000000931 0.000000341 30 6 0.000000521 -0.000000174 -0.000000204 31 6 0.000000079 -0.000000449 -0.000000331 32 1 -0.000003007 0.000003042 0.000002509 33 1 -0.000002289 0.000000745 0.000000914 34 1 0.000000585 0.000000389 0.000000263 35 1 0.000000342 -0.000001964 -0.000001335 36 1 -0.000000667 -0.000003190 -0.000001902 37 1 -0.000001321 -0.000001927 -0.000000997 38 1 -0.000001262 -0.000000750 -0.000000271 39 1 0.000001329 0.000001887 0.000000945 40 1 0.000001307 0.000000691 0.000000149 41 1 0.000001460 0.000001880 0.000000927 42 1 0.000001378 0.000001225 0.000000534 43 1 0.000000163 -0.000000751 -0.000000510 44 1 -0.000001841 -0.000001013 -0.000000324 45 1 -0.000001706 -0.000000599 -0.000000041 46 1 0.000002722 -0.000000411 -0.000000795 47 1 0.000002728 -0.000001918 -0.000001761 48 1 0.000002608 -0.000000917 -0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003190 RMS 0.000001352 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 0.000000037 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= 3.73D-11 DEPred=-6.90D-12 R=-5.41D+00 Trust test=-5.41D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.30702482D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976486D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 -0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 -0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 -0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 -0.00000 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D121 3.13084 -0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000018 0.000004 NO Predicted change in Energy=-7.859605D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983397 6.705351 2 9 0 -2.015820 10.796383 2.824369 3 9 0 2.461925 9.478506 0.052753 4 8 0 1.049064 8.394231 4.505523 5 7 0 1.083579 11.158344 5.096595 6 7 0 2.107079 10.873411 5.928111 7 7 0 2.704413 12.485614 4.456995 8 7 0 -0.529294 7.361544 6.476197 9 7 0 3.815241 4.266419 11.913515 10 6 0 3.051365 11.696200 5.506309 11 6 0 1.457770 12.111902 4.225241 12 6 0 -0.144642 10.403712 5.144058 13 6 0 -0.084434 9.167515 4.203926 14 6 0 -1.387739 8.321464 4.371863 15 6 0 -1.376293 7.099202 3.446652 16 6 0 -1.519538 7.873709 5.799365 17 6 0 -2.201483 7.296359 8.061294 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016497 4.738408 11.211701 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089767 6.418191 10.052230 22 6 0 0.857435 5.854177 10.892030 23 6 0 2.034937 5.317647 10.349718 24 6 0 2.252402 5.352657 8.964997 25 6 0 1.295645 5.915969 8.134337 26 6 0 0.061841 9.644871 2.768035 27 6 0 1.202560 9.324517 2.032186 28 6 0 1.349022 9.801982 0.737677 29 6 0 0.392158 10.601099 0.127938 30 6 0 -0.751290 10.927086 0.851525 31 6 0 -0.895471 10.448474 2.144774 32 1 0 4.023668 11.731613 5.978892 33 1 0 0.798719 12.498511 3.461028 34 1 0 0.851651 7.943408 5.351502 35 1 0 -2.242822 8.955942 4.124738 36 1 0 -2.739595 7.103875 8.978928 37 1 0 -0.985766 6.852630 10.484253 38 1 0 0.697632 5.833824 11.965117 39 1 0 3.164652 4.936619 8.549744 40 1 0 1.455229 5.938304 7.061678 41 1 0 1.971929 8.707474 2.479593 42 1 0 0.541108 10.957483 -0.885610 43 1 0 -1.532113 11.548534 0.425908 44 1 0 -0.974366 11.057403 4.872955 45 1 0 -0.277739 10.078344 6.177004 46 1 0 -0.497666 6.482880 3.650290 47 1 0 -2.273073 6.493704 3.600654 48 1 0 -1.346253 7.412242 2.399758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892332 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622497 4.241476 4.795726 0.000000 5 N 5.413707 3.860091 5.491998 2.826814 0.000000 6 N 5.915555 5.161147 6.049092 3.047866 1.349132 7 N 7.603644 5.272530 5.338431 4.413835 2.190396 8 N 2.553814 5.229123 7.395239 2.727859 4.349753 9 N 9.344982 12.619599 13.025936 8.920141 10.071296 10 C 7.196430 5.803347 5.916661 3.989208 2.080706 11 C 6.559586 3.969743 5.035152 3.750557 1.344824 12 C 4.052607 3.006069 5.794099 2.422947 1.442306 13 C 4.016747 2.878652 4.879846 1.404900 2.474775 14 C 2.853897 2.985707 5.900286 2.441551 3.831519 15 C 3.744748 3.803337 5.649031 2.946297 5.024929 16 C 1.735412 4.199871 7.172933 2.922787 4.249579 17 C 1.715008 6.301589 9.520812 4.941142 5.873329 18 C 2.541795 6.309949 8.755334 4.027015 5.291365 19 C 8.184293 11.505243 12.136647 7.887247 9.074484 20 C 3.980050 7.583432 9.425496 4.684662 5.985500 21 C 4.700578 8.667192 10.764117 5.997302 6.957306 22 C 6.075185 9.887778 11.541234 6.875760 7.859542 23 C 6.759742 10.151653 11.114070 6.677719 7.912908 24 C 6.290349 9.249820 9.823168 5.530471 7.073660 25 C 4.973047 7.935994 8.908641 4.401236 6.062618 26 C 5.254618 2.376096 3.627787 2.357450 2.959179 27 C 6.423533 3.626557 2.351142 2.646959 3.573190 28 C 7.602386 4.082313 1.346221 4.033410 4.572783 29 C 7.848041 3.620391 2.355802 4.946214 5.047389 30 C 6.926009 2.346963 3.614024 4.796700 4.630427 31 C 5.593397 1.355755 4.073021 3.684327 3.624059 32 H 7.990446 6.877578 6.529522 4.707144 3.122693 33 H 6.731187 3.350254 4.847992 4.242494 2.133606 34 H 4.078723 4.769514 5.746848 0.978721 3.233355 35 H 2.858691 2.264887 6.244099 3.361105 4.106096 36 H 2.451175 7.213672 10.600533 6.002525 6.791751 37 H 4.426989 8.676866 11.295928 6.500944 7.200570 38 H 6.776864 10.749097 12.581767 7.894602 8.699198 39 H 7.115726 9.692989 9.660301 5.725952 7.413836 40 H 4.911151 7.321468 7.916533 3.567980 5.590035 41 H 6.561848 4.514926 2.593094 2.248154 3.693864 42 H 8.886862 4.508634 2.599507 5.991043 6.010108 43 H 7.367731 2.559751 4.514045 5.766746 5.367441 44 H 4.110066 2.312891 6.126611 3.364782 2.072521 45 H 3.472005 3.844043 6.735875 2.718545 2.046183 46 H 4.221932 4.646853 5.538522 2.603279 5.143160 47 H 3.518579 4.379708 6.626979 3.932859 5.938334 48 H 4.645939 3.475777 4.927485 3.337078 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425389 6.386715 0.000000 9 N 9.077181 11.152972 7.617034 0.000000 10 C 1.321581 1.358163 5.705353 9.840602 0.000000 11 C 2.203458 1.321926 5.619709 11.234716 2.086501 12 C 2.430144 3.594924 3.343253 9.958543 3.466441 13 C 3.268887 4.341830 2.936435 9.933074 4.233637 14 C 4.598706 5.838929 2.467103 10.019526 5.690471 15 C 5.704049 6.832743 3.156640 10.327849 6.706619 16 C 4.708198 6.396356 1.304223 8.880047 5.965775 17 C 5.992452 7.999197 2.304994 7.760226 7.312931 18 C 5.202796 7.317348 1.376159 6.856217 6.506626 19 C 8.147492 10.283124 6.471358 1.163318 8.997977 20 C 5.569569 7.799482 2.454855 5.389542 6.791126 21 C 6.456274 8.713651 3.724394 4.831521 7.641302 22 C 7.169018 9.423214 4.867726 3.508992 8.243092 23 C 7.100868 9.303339 5.075132 2.592301 8.073270 24 C 6.302580 8.450175 4.238818 3.509436 7.269210 25 C 5.486537 7.659484 2.858237 4.832346 6.587880 26 C 3.959594 4.231500 4.394711 11.254135 4.543495 27 C 4.288993 4.257675 5.157695 11.403996 4.594833 28 C 5.353804 4.782499 6.512635 12.713145 5.406097 29 C 6.054512 5.257248 7.186388 13.811064 6.098975 30 C 5.826224 5.231664 6.663281 13.696179 6.059599 31 C 4.848662 4.738720 5.331459 12.483466 5.332378 32 H 2.100572 2.150609 6.330425 9.538989 1.081648 33 H 3.230984 2.150299 6.102728 12.178312 3.146632 34 H 3.239367 4.986432 1.873636 8.084746 4.352719 35 H 5.084337 6.086387 3.317777 10.925054 6.119327 36 H 6.856175 8.890906 3.348953 7.721970 8.166012 37 H 6.818415 9.037464 4.065940 5.637459 8.033587 38 H 7.989331 10.229631 5.828166 3.489829 9.034584 39 H 6.575479 8.599403 4.881095 3.491045 7.413992 40 H 5.105405 7.156263 2.511320 5.648467 6.174155 41 H 4.074534 4.326776 4.903110 10.588657 4.388471 42 H 6.991862 5.963095 8.262732 14.809048 6.906788 43 H 6.631271 5.922494 7.425802 14.614668 6.844016 44 H 3.262286 3.968151 4.053128 10.891615 4.125010 45 H 2.526150 4.200786 2.744777 9.134469 3.761678 46 H 5.590163 6.851050 2.959527 9.580958 6.574126 47 H 6.616995 7.836559 3.473133 10.541917 7.684213 48 H 6.029467 6.810229 4.157805 11.271592 6.880552 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323893 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810790 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953079 2.505770 1.501871 2.481056 17 C 7.162045 4.732495 4.781465 3.914705 4.691986 18 C 6.617674 4.331325 4.226762 3.662040 4.345549 19 C 10.276608 8.882835 8.851083 8.889262 9.228540 20 C 7.318172 5.298784 5.225765 4.916219 5.464047 21 C 8.292589 6.322780 6.462312 6.129743 6.764066 22 C 9.163275 7.398758 7.523036 7.323994 7.872311 23 C 9.165383 7.597205 7.555394 7.514811 7.903338 24 C 8.293619 6.771894 6.533126 6.569727 6.831543 25 C 7.327817 5.581759 5.284439 5.209910 5.523919 26 C 3.187210 2.502790 1.520213 2.534749 3.001530 27 C 3.555860 3.558562 2.529320 3.631785 3.688255 28 C 4.184574 4.691407 3.804238 4.784256 4.697968 29 C 4.495102 5.048620 4.346950 5.135725 5.138536 30 C 4.203058 4.366667 3.844396 4.425734 4.666692 31 C 3.554305 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453659 5.157674 6.595073 7.551890 33 H 1.080665 2.847929 3.525250 4.801868 5.820946 34 H 4.360297 2.662467 1.921360 2.473356 3.050389 35 H 4.864624 2.745435 2.170178 1.093068 2.158276 36 H 8.080579 5.685854 5.840303 4.953290 5.697780 37 H 8.532645 6.468025 6.753784 6.299235 7.052740 38 H 9.994886 8.253493 8.482995 8.258004 8.858137 39 H 8.549822 7.241493 6.880638 7.045291 7.165089 40 H 6.794019 5.116319 4.578767 4.582251 4.736414 41 H 3.860282 3.802166 2.722791 3.875186 3.838272 42 H 5.319187 6.093751 5.431267 6.189513 6.109930 43 H 4.867414 5.049419 4.694513 5.099548 5.380124 44 H 2.728881 1.090528 2.193457 2.811998 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986667 4.210568 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233667 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032219 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451260 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451290 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217454 5.715871 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752678 8.693908 29 C 6.577105 8.976993 8.524247 12.810468 9.495459 30 C 5.864677 8.201586 7.933836 12.642358 9.045035 31 C 4.513857 6.829839 6.574511 11.406907 7.713146 32 H 6.755944 7.922145 7.025866 8.792133 7.098743 33 H 5.677228 7.564790 7.155649 11.189757 8.006922 34 H 2.414120 4.133191 3.109911 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746924 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766758 4.026796 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648540 6.840814 42 H 7.644920 10.048518 9.604235 13.825678 10.568111 43 H 6.509880 8.765168 8.638858 13.542563 9.826034 44 H 3.360260 5.081021 4.953751 9.799815 6.063663 45 H 2.558337 3.871793 3.485467 8.044568 4.414992 46 H 2.756293 4.798093 4.169254 8.518654 5.050778 47 H 2.703065 4.532845 4.421250 9.433379 5.597160 48 H 3.435157 5.726939 5.397136 10.189863 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968309 9.000090 8.949854 7.850095 6.650126 27 C 8.627744 9.521514 9.269801 8.058642 6.990216 28 C 10.014043 10.905857 10.628785 9.396881 8.355508 29 C 10.780563 11.773505 11.623182 10.445107 9.320362 30 C 10.267460 11.363721 11.377370 10.291980 9.074172 31 C 8.911802 10.034677 10.111073 9.076998 7.824286 32 H 7.857791 8.289042 8.012374 7.262595 6.775675 33 H 9.011306 9.968471 10.027317 9.136197 8.088054 34 H 5.030845 5.921348 5.768617 4.661698 3.471571 35 H 6.797867 8.064043 8.383722 7.524547 6.151347 36 H 2.940021 4.261493 5.278809 5.290272 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175344 8.952793 8.569351 7.307115 6.342396 42 H 11.859154 12.839650 12.659853 11.461983 10.360774 43 H 11.003039 12.152175 12.248666 11.208367 9.957002 44 H 7.009257 8.164455 8.485024 7.726639 6.497992 45 H 5.333801 6.431461 6.739752 6.042072 4.861281 46 H 6.415248 7.394212 7.256320 6.089859 4.862513 47 H 6.811414 7.960731 8.092708 7.110420 5.798603 48 H 7.818390 8.910807 8.889411 7.764957 6.488748 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510006 5.415649 6.192540 6.978509 7.052474 33 H 3.027621 3.504128 3.871788 3.856806 3.417808 34 H 3.192660 3.612266 4.998906 5.878782 5.632190 35 H 2.761655 4.047873 5.008923 5.062022 4.101707 36 H 7.271856 8.290300 9.587220 10.018906 9.199184 37 H 8.272490 9.073943 10.447279 11.099682 10.461626 38 H 9.975701 10.540542 11.925854 12.764757 12.310671 39 H 8.076090 8.098273 9.380653 10.521400 10.511084 40 H 5.840850 6.068449 7.411631 8.423094 8.265753 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958910 4.029721 45 H 3.453155 4.465317 5.684101 6.108455 5.413441 46 H 3.330106 3.685638 4.786439 5.491673 5.258173 47 H 4.009356 4.749065 5.679869 6.002825 5.434005 48 H 2.665144 3.207547 3.967100 4.283929 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367483 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428420 4.980543 4.932105 0.000000 35 H 2.821926 7.100080 4.716066 3.479359 0.000000 36 H 7.828972 8.726849 8.489345 5.173015 5.219205 37 H 9.082134 8.318483 9.186187 5.559768 6.815243 38 H 10.966864 9.037771 10.804989 6.943627 8.936746 39 H 9.374902 7.315677 9.416734 4.961804 8.060794 40 H 7.074134 6.428976 7.512124 2.703599 5.604224 41 H 3.371227 5.059659 4.087983 3.175954 4.531265 42 H 3.392061 7.736207 4.618917 6.934166 6.071245 43 H 2.137743 7.857217 3.942992 6.552919 4.572525 44 H 2.796425 5.163139 2.685919 3.641471 2.566115 45 H 4.096031 4.612444 3.793744 2.552435 3.055018 46 H 4.260371 7.308491 6.156642 2.616853 3.063772 47 H 4.433687 8.528813 6.746340 3.864067 2.517577 48 H 3.080086 7.765515 5.621150 3.718295 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757200 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732868 9.992841 7.244906 5.378735 42 H 11.087038 12.184208 13.835374 11.496073 9.443895 43 H 9.714277 11.113969 13.068398 11.479274 9.188707 44 H 5.967028 7.011911 8.965495 8.253135 6.074423 45 H 4.770638 5.427608 7.243587 6.627012 4.574468 46 H 5.814316 6.861341 8.425340 6.309370 3.968366 47 H 5.432843 7.012126 8.900830 7.515773 5.117361 48 H 6.732159 8.111853 9.907823 8.018684 5.635094 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955478 4.508717 0.000000 45 H 4.539949 7.164070 6.067126 1.773242 0.000000 46 H 3.523954 6.455657 6.093240 4.759035 4.400001 47 H 4.917072 6.926146 6.014927 4.912508 4.844438 48 H 3.562911 5.188884 4.586888 4.420656 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8971188004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8427153349 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000010 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 3.33D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3134 812. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000266 -0.000002997 -0.000001949 2 9 -0.000000509 -0.000001548 -0.000000853 3 9 0.000002072 0.000002701 0.000001349 4 8 0.000000623 0.000000701 0.000000491 5 7 -0.000001853 0.000000649 0.000000883 6 7 -0.000002417 0.000001549 0.000001415 7 7 -0.000002888 0.000002292 0.000002001 8 7 0.000000476 -0.000000881 -0.000000619 9 7 0.000000129 0.000001876 0.000001218 10 6 -0.000002673 0.000002130 0.000001942 11 6 -0.000002393 0.000001113 0.000001062 12 6 -0.000001401 -0.000000236 0.000000094 13 6 0.000000064 -0.000000204 -0.000000114 14 6 0.000000781 -0.000001247 -0.000000990 15 6 0.000002300 -0.000001195 -0.000001243 16 6 0.000000416 -0.000001592 -0.000001049 17 6 -0.000000292 -0.000002616 -0.000001531 18 6 0.000000035 -0.000001420 -0.000001004 19 6 0.000000098 0.000001279 0.000000860 20 6 0.000000007 -0.000000714 -0.000000532 21 6 -0.000000705 -0.000001145 -0.000000528 22 6 -0.000000854 -0.000000375 -0.000000114 23 6 0.000000135 0.000000613 0.000000350 24 6 0.000000794 0.000001055 0.000000441 25 6 0.000000732 0.000000405 0.000000088 26 6 0.000000513 0.000000204 -0.000000010 27 6 0.000001093 0.000001318 0.000000666 28 6 0.000001620 0.000001618 0.000000660 29 6 0.000001104 0.000000930 0.000000404 30 6 0.000000405 -0.000000139 -0.000000171 31 6 0.000000269 -0.000000546 -0.000000367 32 1 -0.000002987 0.000003039 0.000002565 33 1 -0.000002263 0.000000710 0.000000910 34 1 0.000000516 0.000000532 0.000000090 35 1 0.000000380 -0.000001962 -0.000001324 36 1 -0.000000762 -0.000003181 -0.000001908 37 1 -0.000001314 -0.000001970 -0.000000993 38 1 -0.000001263 -0.000000780 -0.000000236 39 1 0.000001377 0.000001892 0.000000934 40 1 0.000001329 0.000000677 0.000000212 41 1 0.000001469 0.000001883 0.000000910 42 1 0.000001398 0.000001226 0.000000493 43 1 0.000000186 -0.000000745 -0.000000520 44 1 -0.000001813 -0.000001012 -0.000000252 45 1 -0.000001707 -0.000000684 -0.000000117 46 1 0.000002703 -0.000000400 -0.000000784 47 1 0.000002734 -0.000001883 -0.000001745 48 1 0.000002602 -0.000000919 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003181 RMS 0.000001353 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 0.000000037 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= -2.73D-12 DEPred=-7.86D-12 R= 3.47D-01 Trust test= 3.47D-01 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.32892231D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976508D-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 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 -0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.128896D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983389 6.705347 2 9 0 -2.015821 10.796391 2.824372 3 9 0 2.461907 9.478493 0.052738 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107068 10.873409 5.928140 7 7 0 2.704440 12.485588 4.457014 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815246 4.266435 11.913518 10 6 0 3.051368 11.696185 5.506343 11 6 0 1.457800 12.111882 4.225241 12 6 0 -0.144641 10.403716 5.144055 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446650 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201484 7.296351 8.061289 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211703 20 6 0 0.111995 6.451376 8.664037 21 6 0 -0.089774 6.418178 10.052227 22 6 0 0.857428 5.854167 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252415 5.352684 8.964999 25 6 0 1.295657 5.915992 8.134338 26 6 0 0.061837 9.644873 2.768031 27 6 0 1.202551 9.324513 2.032177 28 6 0 1.349009 9.801974 0.737667 29 6 0 0.392145 10.601094 0.127931 30 6 0 -0.751299 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144772 32 1 0 4.023663 11.731597 5.978944 33 1 0 0.798764 12.498485 3.461011 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955947 4.124738 36 1 0 -2.739598 7.103862 8.978921 37 1 0 -0.985781 6.852601 10.484247 38 1 0 0.697619 5.833801 11.965113 39 1 0 3.164673 4.936661 8.549747 40 1 0 1.455248 5.938339 7.061680 41 1 0 1.971920 8.707468 2.479582 42 1 0 0.541091 10.957476 -0.885619 43 1 0 -1.532121 11.548537 0.425907 44 1 0 -0.974360 11.057413 4.872950 45 1 0 -0.277746 10.078347 6.176999 46 1 0 -0.497671 6.482884 3.650286 47 1 0 -2.273078 6.493710 3.600654 48 1 0 -1.346260 7.412246 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892336 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622498 4.241476 4.795728 0.000000 5 N 5.413712 3.860098 5.492013 2.826806 0.000000 6 N 5.915547 5.161155 6.049136 3.047873 1.349132 7 N 7.603649 5.272549 5.338454 4.413819 2.190396 8 N 2.553814 5.229122 7.395237 2.727857 4.349741 9 N 9.344982 12.619597 13.025942 8.920143 10.071278 10 C 7.196425 5.803361 5.916708 3.989204 2.080706 11 C 6.559598 3.969759 5.035151 3.750536 1.344824 12 C 4.052616 3.006066 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879846 1.404900 2.474774 14 C 2.853896 2.985708 5.900282 2.441551 3.831518 15 C 3.744742 3.803340 5.649023 2.946298 5.024929 16 C 1.735412 4.199871 7.172930 2.922786 4.249574 17 C 1.715008 6.301591 9.520811 4.941144 5.873329 18 C 2.541795 6.309949 8.755333 4.027015 5.291357 19 C 8.184294 11.505241 12.136653 7.887249 9.074467 20 C 3.980050 7.583432 9.425497 4.684663 5.985488 21 C 4.700577 8.667196 10.764125 5.997309 6.957306 22 C 6.075184 9.887780 11.541243 6.875766 7.859538 23 C 6.759742 10.151652 11.114074 6.677721 7.912892 24 C 6.290350 9.249815 9.823165 5.530466 7.073632 25 C 4.973048 7.935989 8.908636 4.401230 6.062590 26 C 5.254619 2.376095 3.627787 2.357450 2.959187 27 C 6.423532 3.626557 2.351142 2.646960 3.573200 28 C 7.602385 4.082314 1.346221 4.033412 4.572798 29 C 7.848040 3.620392 2.355802 4.946215 5.047405 30 C 6.926010 2.346963 3.614025 4.796701 4.630441 31 C 5.593399 1.355755 4.073021 3.684327 3.624070 32 H 7.990435 6.877594 6.529585 4.707145 3.122692 33 H 6.731208 3.350272 4.847960 4.242465 2.133606 34 H 4.078723 4.769512 5.746849 0.978721 3.233342 35 H 2.858691 2.264888 6.244095 3.361104 4.106098 36 H 2.451174 7.213675 10.600532 6.002527 6.791753 37 H 4.426988 8.676874 11.295940 6.500955 7.200582 38 H 6.776863 10.749102 12.581779 7.894610 8.699201 39 H 7.115727 9.692981 9.660294 5.725942 7.413798 40 H 4.911154 7.321459 7.916522 3.567965 5.589995 41 H 6.561847 4.514926 2.593094 2.248155 3.693872 42 H 8.886860 4.508634 2.599507 5.991044 6.010125 43 H 7.367732 2.559751 4.514045 5.766747 5.367455 44 H 4.110085 2.312886 6.126611 3.364782 2.072522 45 H 3.472008 3.844034 6.735881 2.718547 2.046182 46 H 4.221926 4.646855 5.538513 2.603281 5.143157 47 H 3.518569 4.379710 6.626969 3.932861 5.938333 48 H 4.645934 3.475780 4.927475 3.337080 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425371 6.386695 0.000000 9 N 9.077154 11.152928 7.617035 0.000000 10 C 1.321581 1.358163 5.705331 9.840558 0.000000 11 C 2.203459 1.321926 5.619695 11.234687 2.086501 12 C 2.430143 3.594924 3.343250 9.958542 3.466440 13 C 3.268895 4.341827 2.936434 9.933076 4.233641 14 C 4.598705 5.838929 2.467103 10.019528 5.690470 15 C 5.704054 6.832742 3.156643 10.327855 6.706622 16 C 4.708187 6.396349 1.304223 8.880048 5.965763 17 C 5.992436 7.999192 2.304994 7.760226 7.312917 18 C 5.202776 7.317331 1.376159 6.856218 6.506604 19 C 8.147464 10.283083 6.471359 1.163318 8.997934 20 C 5.569544 7.799457 2.454855 5.389543 6.791095 21 C 6.456260 8.713639 3.724396 4.831521 7.641282 22 C 7.169001 9.423195 4.867727 3.508992 8.243067 23 C 7.100840 9.303302 5.075133 2.592301 8.073229 24 C 6.302542 8.450122 4.238818 3.509436 7.269156 25 C 5.486499 7.659436 2.858236 4.832346 6.587830 26 C 3.959616 4.231510 4.394710 11.254137 4.543515 27 C 4.289027 4.257687 5.157694 11.404001 4.594865 28 C 5.353843 4.782522 6.512634 12.713150 5.406139 29 C 6.054547 5.257279 7.186387 13.811068 6.099017 30 C 5.826251 5.231695 6.663280 13.696181 6.059633 31 C 4.848681 4.738742 5.331458 12.483467 5.332402 32 H 2.100572 2.150610 6.330400 9.538933 1.081648 33 H 3.230984 2.150300 6.102718 12.178287 3.146632 34 H 3.239361 4.986410 1.873634 8.084749 4.352704 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856160 8.890904 3.348953 7.721971 8.165998 37 H 6.818411 9.037468 4.065943 5.637458 8.033581 38 H 7.989320 10.229621 5.828168 3.489828 9.034566 39 H 6.575434 8.599336 4.881095 3.491046 7.413927 40 H 5.105359 7.156202 2.511319 5.648467 6.174096 41 H 4.074570 4.326779 4.903109 10.588662 4.388499 42 H 6.991900 5.963131 8.262730 14.809052 6.906834 43 H 6.631295 5.922528 7.425801 14.614669 6.844049 44 H 3.262282 3.968155 4.053132 10.891616 4.125010 45 H 2.526142 4.200785 2.744773 9.134470 3.761672 46 H 5.590170 6.851042 2.959531 9.580966 6.574127 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029478 6.810233 4.157808 11.271599 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323886 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732502 4.781468 3.914705 4.691982 18 C 6.617666 4.331328 4.226764 3.662040 4.345549 19 C 10.276581 8.882834 8.851084 8.889263 9.228545 20 C 7.318157 5.298785 5.225766 4.916220 5.464049 21 C 8.292588 6.322790 6.462319 6.129745 6.764066 22 C 9.163268 7.398765 7.523041 7.323996 7.872313 23 C 9.165359 7.597204 7.555395 7.514812 7.903343 24 C 8.293580 6.771884 6.533122 6.569728 6.831550 25 C 7.327781 5.581748 5.284434 5.209910 5.523926 26 C 3.187209 2.502791 1.520213 2.534748 3.001528 27 C 3.555855 3.558565 2.529320 3.631781 3.688249 28 C 4.184576 4.691411 3.804238 4.784253 4.697961 29 C 4.495114 5.048623 4.346950 5.135722 5.138531 30 C 4.203074 4.366668 3.844396 4.425732 4.666689 31 C 3.554316 3.092160 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551896 33 H 1.080665 2.847930 3.525237 4.801866 5.820937 34 H 4.360275 2.662464 1.921359 2.473355 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080587 5.685863 5.840306 4.953290 5.697775 37 H 8.532660 6.468044 6.753795 6.299238 7.052737 38 H 9.994888 8.253506 8.483004 8.258007 8.858137 39 H 8.549770 7.241477 6.880629 7.045291 7.165098 40 H 6.793969 5.116299 4.578756 4.582250 4.736424 41 H 3.860269 3.802171 2.722792 3.875183 3.838266 42 H 5.319200 6.093754 5.431267 6.189510 6.109924 43 H 4.867435 5.049420 4.694513 5.099547 5.380122 44 H 2.728888 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187709 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760415 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715872 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420477 7.309295 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577103 8.976993 8.524247 12.810471 9.495459 30 C 5.864676 8.201587 7.933836 12.642360 9.045035 31 C 4.513857 6.829841 6.574511 11.406908 7.713147 32 H 6.755930 7.922123 7.025837 8.792078 7.098704 33 H 5.677229 7.564803 7.155648 11.189734 8.006913 34 H 2.414118 4.133192 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862469 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648545 6.840815 42 H 7.644918 10.048518 9.604235 13.825682 10.568112 43 H 6.509879 8.765170 8.638858 13.542564 9.826035 44 H 3.360269 5.081036 4.953761 9.799817 6.063669 45 H 2.558333 3.871798 3.485468 8.044570 4.414994 46 H 2.756293 4.798088 4.169254 8.518661 5.050780 47 H 2.703064 4.532838 4.421248 9.433385 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968315 9.000096 8.949856 7.850091 6.650121 27 C 8.627751 9.521521 9.269804 8.058639 6.990211 28 C 10.014050 10.905864 10.628788 9.396878 8.355504 29 C 10.780569 11.773512 11.623184 10.445103 9.320357 30 C 10.267466 11.363727 11.377371 10.291977 9.074167 31 C 8.911807 10.034682 10.111073 9.076994 7.824282 32 H 7.857762 8.289006 8.012322 7.262532 6.775618 33 H 9.011313 9.968471 10.027298 9.136161 8.088021 34 H 5.030851 5.921354 5.768619 4.661695 3.471566 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261492 5.278810 5.290275 4.290412 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175352 8.952802 8.569354 7.307112 6.342391 42 H 11.859160 12.839657 12.659855 11.461980 10.360769 43 H 11.003044 12.152180 12.248667 11.208363 9.956998 44 H 7.009273 8.164467 8.485027 7.726634 6.497987 45 H 5.333813 6.431470 6.739753 6.042065 4.861272 46 H 6.415248 7.394214 7.256326 6.089868 4.862521 47 H 6.811410 7.960729 8.092713 7.110431 5.798613 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510031 5.415690 6.192593 6.978561 7.052514 33 H 3.027604 3.504098 3.871762 3.856793 3.417809 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047871 5.008919 5.062019 4.101705 36 H 7.271859 8.290301 9.587220 10.018906 9.199185 37 H 8.272501 9.073954 10.447291 11.099692 10.461636 38 H 9.975710 10.540552 11.925865 12.764767 12.310680 39 H 8.076082 8.098265 9.380646 10.521393 10.511076 40 H 5.840840 6.068437 7.411620 8.423084 8.265744 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976414 4.906601 4.958908 4.029718 45 H 3.453155 4.465321 5.684105 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491668 5.258170 47 H 4.009354 4.749060 5.679861 6.002818 5.434002 48 H 2.665142 3.207540 3.967092 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367511 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980531 4.932080 0.000000 35 H 2.821925 7.100082 4.716075 3.479358 0.000000 36 H 7.828974 8.726826 8.489364 5.173016 5.219205 37 H 9.082144 8.318467 9.186210 5.559777 6.815246 38 H 10.966872 9.037742 10.804998 6.943635 8.936748 39 H 9.374894 7.315603 9.416684 4.961797 8.060793 40 H 7.074125 6.428912 7.512077 2.703585 5.604223 41 H 3.371227 5.059698 4.087947 3.175956 4.531262 42 H 3.392060 7.736265 4.618907 6.934166 6.071242 43 H 2.137743 7.857256 3.943005 6.552919 4.572524 44 H 2.796422 5.163136 2.685932 3.641471 2.566121 45 H 4.096028 4.612437 3.793749 2.552435 3.055010 46 H 4.260371 7.308495 6.156625 2.616857 3.063773 47 H 4.433686 8.528814 6.746335 3.864069 2.517577 48 H 3.080085 7.765529 5.621140 3.718297 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304075 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732880 9.992852 7.244898 5.378721 42 H 11.087038 12.184219 13.835384 11.496066 9.443885 43 H 9.714278 11.113979 13.068406 11.479267 9.188699 44 H 5.967046 7.011935 8.965512 8.253123 6.074410 45 H 4.770644 5.427627 7.243602 6.626999 4.574450 46 H 5.814310 6.861339 8.425341 6.309381 3.968379 47 H 5.432834 7.012118 8.900825 7.515788 5.117378 48 H 6.732154 8.111852 9.907824 8.018692 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955476 4.508713 0.000000 45 H 4.539956 7.164073 6.067123 1.773242 0.000000 46 H 3.523947 6.455651 6.093239 4.759039 4.400000 47 H 4.917066 6.926139 6.014925 4.912514 4.844433 48 H 3.562904 5.188876 4.586887 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970016255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425981932 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.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 4.44D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2255 855. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2070 1041. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000166 -0.000003060 -0.000001836 2 9 -0.000000485 -0.000001558 -0.000000949 3 9 0.000002186 0.000002693 0.000001285 4 8 0.000000650 0.000000828 0.000000242 5 7 -0.000002263 0.000000765 0.000000772 6 7 -0.000002022 0.000001269 0.000001350 7 7 -0.000002779 0.000002017 0.000001902 8 7 0.000000412 -0.000000933 -0.000000695 9 7 0.000000035 0.000001906 0.000001128 10 6 -0.000002748 0.000002495 0.000002023 11 6 -0.000002280 0.000001237 0.000001326 12 6 -0.000001459 -0.000000497 -0.000000003 13 6 0.000000199 -0.000000100 -0.000000118 14 6 0.000000754 -0.000001307 -0.000000954 15 6 0.000002299 -0.000001039 -0.000001089 16 6 0.000000290 -0.000001653 -0.000001197 17 6 -0.000000436 -0.000002544 -0.000001645 18 6 -0.000000041 -0.000001419 -0.000000772 19 6 0.000000256 0.000001246 0.000000973 20 6 0.000000015 -0.000000718 -0.000000402 21 6 -0.000000731 -0.000001085 -0.000000666 22 6 -0.000000652 -0.000000476 -0.000000166 23 6 -0.000000074 0.000000682 0.000000390 24 6 0.000000777 0.000001042 0.000000463 25 6 0.000000740 0.000000359 0.000000087 26 6 0.000000521 0.000000219 0.000000093 27 6 0.000001300 0.000001281 0.000000526 28 6 0.000001330 0.000001678 0.000000858 29 6 0.000001183 0.000000922 0.000000356 30 6 0.000000546 -0.000000179 -0.000000224 31 6 0.000000055 -0.000000421 -0.000000353 32 1 -0.000003024 0.000003034 0.000002506 33 1 -0.000002297 0.000000734 0.000000921 34 1 0.000000578 0.000000380 0.000000280 35 1 0.000000337 -0.000001961 -0.000001334 36 1 -0.000000653 -0.000003188 -0.000001918 37 1 -0.000001303 -0.000001936 -0.000000994 38 1 -0.000001240 -0.000000763 -0.000000236 39 1 0.000001366 0.000001866 0.000000959 40 1 0.000001316 0.000000687 0.000000158 41 1 0.000001461 0.000001876 0.000000935 42 1 0.000001376 0.000001222 0.000000543 43 1 0.000000162 -0.000000754 -0.000000505 44 1 -0.000001846 -0.000001007 -0.000000332 45 1 -0.000001705 -0.000000598 -0.000000020 46 1 0.000002726 -0.000000412 -0.000000794 47 1 0.000002727 -0.000001918 -0.000001760 48 1 0.000002609 -0.000000914 -0.000001111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003188 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000041 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= 1.68D-11 DEPred=-8.13D-12 R=-2.07D+00 Trust test=-2.07D+00 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.70239477D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976485D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 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R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 -0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 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2.09360 A59 2.09711 -0.00000 0.00000 0.00000 0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09289 A62 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A63 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A64 2.08247 -0.00000 0.00000 -0.00000 -0.00000 2.08247 A65 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A66 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A67 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A68 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 A69 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A70 2.08740 -0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A72 2.07060 -0.00000 0.00000 -0.00000 -0.00000 2.07060 A73 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A74 2.13564 0.00000 0.00000 0.00000 0.00000 2.13564 A75 2.06335 -0.00000 0.00000 -0.00000 -0.00000 2.06335 A76 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A77 2.11957 -0.00000 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0.00000 0.00000 3.14020 D85 0.00686 -0.00000 0.00000 0.00000 0.00000 0.00686 D86 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D87 -3.11517 0.00000 0.00000 0.00000 0.00000 -3.11517 D88 0.01639 0.00000 0.00000 0.00000 0.00000 0.01639 D89 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D90 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D91 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D94 0.00359 0.00000 0.00000 0.00000 0.00000 0.00359 D95 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D96 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13286 -0.00000 0.00000 -0.00000 -0.00000 -3.13286 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.10343 0.00000 0.00000 0.00000 0.00000 -3.10343 D102 0.03222 0.00000 0.00000 0.00000 0.00000 0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.227971D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995617 7.983398 6.705352 2 9 0 -2.015820 10.796382 2.824369 3 9 0 2.461926 9.478507 0.052754 4 8 0 1.049064 8.394231 4.505523 5 7 0 1.083578 11.158344 5.096595 6 7 0 2.107079 10.873412 5.928109 7 7 0 2.704410 12.485616 4.456993 8 7 0 -0.529294 7.361543 6.476197 9 7 0 3.815240 4.266417 11.913515 10 6 0 3.051364 11.696203 5.506306 11 6 0 1.457768 12.111904 4.225240 12 6 0 -0.144642 10.403711 5.144058 13 6 0 -0.084433 9.167515 4.203926 14 6 0 -1.387739 8.321464 4.371863 15 6 0 -1.376292 7.099202 3.446652 16 6 0 -1.519537 7.873709 5.799365 17 6 0 -2.201483 7.296360 8.061294 18 6 0 -0.888086 7.035865 7.764225 19 6 0 3.016496 4.738407 11.211701 20 6 0 0.111992 6.451372 8.664039 21 6 0 -0.089767 6.418192 10.052231 22 6 0 0.857435 5.854177 10.892030 23 6 0 2.034937 5.317645 10.349718 24 6 0 2.252400 5.352655 8.964997 25 6 0 1.295644 5.915967 8.134337 26 6 0 0.061842 9.644871 2.768036 27 6 0 1.202561 9.324518 2.032186 28 6 0 1.349023 9.801982 0.737678 29 6 0 0.392159 10.601099 0.127939 30 6 0 -0.751289 10.927086 0.851525 31 6 0 -0.895471 10.448474 2.144774 32 1 0 4.023668 11.731616 5.978888 33 1 0 0.798715 12.498512 3.461028 34 1 0 0.851651 7.943407 5.351503 35 1 0 -2.242821 8.955941 4.124738 36 1 0 -2.739594 7.103876 8.978929 37 1 0 -0.985764 6.852632 10.484253 38 1 0 0.697633 5.833826 11.965117 39 1 0 3.164650 4.936615 8.549743 40 1 0 1.455227 5.938301 7.061678 41 1 0 1.971930 8.707474 2.479593 42 1 0 0.541109 10.957483 -0.885609 43 1 0 -1.532112 11.548534 0.425907 44 1 0 -0.974367 11.057402 4.872956 45 1 0 -0.277738 10.078344 6.177004 46 1 0 -0.497665 6.482880 3.650290 47 1 0 -2.273072 6.493703 3.600654 48 1 0 -1.346252 7.412241 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892332 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622497 4.241477 4.795726 0.000000 5 N 5.413707 3.860090 5.491997 2.826814 0.000000 6 N 5.915556 5.161147 6.049089 3.047866 1.349132 7 N 7.603644 5.272528 5.338430 4.413837 2.190396 8 N 2.553814 5.229123 7.395239 2.727859 4.349754 9 N 9.344982 12.619599 13.025936 8.920142 10.071298 10 C 7.196431 5.803345 5.916658 3.989209 2.080706 11 C 6.559585 3.969742 5.035152 3.750558 1.344824 12 C 4.052606 3.006070 5.794098 2.422947 1.442306 13 C 4.016747 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985707 5.900287 2.441551 3.831519 15 C 3.744748 3.803337 5.649032 2.946297 5.024929 16 C 1.735412 4.199871 7.172933 2.922787 4.249579 17 C 1.715008 6.301588 9.520812 4.941142 5.873329 18 C 2.541795 6.309949 8.755334 4.027015 5.291366 19 C 8.184294 11.505243 12.136648 7.887247 9.074487 20 C 3.980050 7.583432 9.425496 4.684662 5.985501 21 C 4.700578 8.667192 10.764116 5.997302 6.957306 22 C 6.075185 9.887778 11.541234 6.875760 7.859543 23 C 6.759742 10.151653 11.114070 6.677720 7.912910 24 C 6.290349 9.249821 9.823168 5.530471 7.073663 25 C 4.973046 7.935994 8.908641 4.401237 6.062621 26 C 5.254618 2.376096 3.627787 2.357450 2.959178 27 C 6.423533 3.626557 2.351142 2.646959 3.573189 28 C 7.602386 4.082313 1.346221 4.033410 4.572782 29 C 7.848041 3.620391 2.355802 4.946214 5.047388 30 C 6.926009 2.346963 3.614024 4.796700 4.630425 31 C 5.593397 1.355755 4.073021 3.684327 3.624058 32 H 7.990447 6.877577 6.529518 4.707144 3.122693 33 H 6.731185 3.350252 4.847994 4.242495 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233356 35 H 2.858690 2.264887 6.244099 3.361105 4.106096 36 H 2.451175 7.213672 10.600533 6.002525 6.791751 37 H 4.426989 8.676866 11.295927 6.500944 7.200569 38 H 6.776864 10.749097 12.581766 7.894601 8.699199 39 H 7.115726 9.692990 9.660302 5.725952 7.413839 40 H 4.911151 7.321469 7.916534 3.567981 5.590038 41 H 6.561848 4.514926 2.593094 2.248153 3.693864 42 H 8.886862 4.508634 2.599507 5.991042 6.010107 43 H 7.367731 2.559751 4.514045 5.766746 5.367439 44 H 4.110064 2.312891 6.126612 3.364782 2.072521 45 H 3.472005 3.844043 6.735874 2.718545 2.046183 46 H 4.221933 4.646853 5.538522 2.603278 5.143160 47 H 3.518580 4.379708 6.626980 3.932859 5.938334 48 H 4.645940 3.475777 4.927485 3.337078 5.216348 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425391 6.386717 0.000000 9 N 9.077185 11.152977 7.617034 0.000000 10 C 1.321581 1.358163 5.705355 9.840607 0.000000 11 C 2.203459 1.321926 5.619711 11.234719 2.086501 12 C 2.430145 3.594924 3.343253 9.958544 3.466441 13 C 3.268887 4.341830 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019526 5.690471 15 C 5.704049 6.832743 3.156639 10.327848 6.706619 16 C 4.708199 6.396357 1.304223 8.880047 5.965776 17 C 5.992453 7.999197 2.304994 7.760226 7.312933 18 C 5.202798 7.317349 1.376159 6.856218 6.506629 19 C 8.147495 10.283129 6.471358 1.163318 8.997982 20 C 5.569571 7.799485 2.454855 5.389542 6.791129 21 C 6.456276 8.713653 3.724394 4.831521 7.641304 22 C 7.169020 9.423216 4.867726 3.508992 8.243095 23 C 7.100871 9.303343 5.075132 2.592301 8.073274 24 C 6.302584 8.450180 4.238818 3.509436 7.269215 25 C 5.486541 7.659489 2.858237 4.832346 6.587885 26 C 3.959593 4.231499 4.394711 11.254135 4.543493 27 C 4.288991 4.257674 5.157695 11.403997 4.594831 28 C 5.353801 4.782497 6.512635 12.713145 5.406094 29 C 6.054509 5.257245 7.186388 13.811064 6.098972 30 C 5.826222 5.231661 6.663281 13.696180 6.059596 31 C 4.848660 4.738718 5.331459 12.483466 5.332376 32 H 2.100572 2.150609 6.330427 9.538995 1.081648 33 H 3.230984 2.150299 6.102729 12.178315 3.146631 34 H 3.239368 4.986434 1.873636 8.084747 4.352720 35 H 5.084337 6.086386 3.317777 10.925054 6.119327 36 H 6.856176 8.890906 3.348953 7.721970 8.166013 37 H 6.818416 9.037464 4.065940 5.637459 8.033588 38 H 7.989333 10.229633 5.828166 3.489829 9.034587 39 H 6.575484 8.599409 4.881095 3.491045 7.413998 40 H 5.105410 7.156268 2.511320 5.648468 6.174161 41 H 4.074532 4.326776 4.903110 10.588657 4.388469 42 H 6.991859 5.963092 8.262732 14.809048 6.906784 43 H 6.631269 5.922491 7.425802 14.614669 6.844013 44 H 3.262286 3.968151 4.053128 10.891615 4.125010 45 H 2.526150 4.200786 2.744777 9.134469 3.761678 46 H 5.590163 6.851051 2.959526 9.580957 6.574126 47 H 6.616995 7.836559 3.473133 10.541917 7.684213 48 H 6.029466 6.810229 4.157805 11.271592 6.880552 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323893 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810790 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953079 2.505770 1.501871 2.481056 17 C 7.162045 4.732494 4.781465 3.914705 4.691986 18 C 6.617675 4.331325 4.226762 3.662040 4.345549 19 C 10.276611 8.882836 8.851084 8.889262 9.228539 20 C 7.318174 5.298784 5.225765 4.916219 5.464047 21 C 8.292589 6.322779 6.462311 6.129743 6.764066 22 C 9.163277 7.398757 7.523035 7.323994 7.872311 23 C 9.165386 7.597205 7.555394 7.514811 7.903338 24 C 8.293623 6.771895 6.533127 6.569727 6.831542 25 C 7.327821 5.581760 5.284440 5.209910 5.523918 26 C 3.187210 2.502790 1.520213 2.534749 3.001530 27 C 3.555860 3.558561 2.529320 3.631785 3.688255 28 C 4.184574 4.691407 3.804238 4.784256 4.697968 29 C 4.495101 5.048620 4.346950 5.135725 5.138537 30 C 4.203056 4.366667 3.844396 4.425734 4.666692 31 C 3.554303 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453659 5.157674 6.595073 7.551890 33 H 1.080665 2.847929 3.525251 4.801868 5.820947 34 H 4.360299 2.662467 1.921360 2.473356 3.050389 35 H 4.864623 2.745435 2.170178 1.093068 2.158276 36 H 8.080578 5.685853 5.840303 4.953290 5.697780 37 H 8.532645 6.468024 6.753783 6.299235 7.052740 38 H 9.994887 8.253492 8.482995 8.258004 8.858137 39 H 8.549827 7.241495 6.880638 7.045291 7.165087 40 H 6.794023 5.116320 4.578768 4.582251 4.736412 41 H 3.860283 3.802166 2.722791 3.875186 3.838273 42 H 5.319186 6.093751 5.431267 6.189513 6.109931 43 H 4.867412 5.049419 4.694513 5.099548 5.380124 44 H 2.728881 1.090528 2.193457 2.811997 4.226492 45 H 3.310095 1.091126 2.181745 2.752683 4.187712 46 H 5.986668 4.210568 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233667 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032219 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942847 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217454 5.715871 10.202885 6.705506 27 C 4.868912 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752678 8.693908 29 C 6.577105 8.976993 8.524247 12.810469 9.495459 30 C 5.864677 8.201586 7.933836 12.642359 9.045035 31 C 4.513857 6.829839 6.574511 11.406907 7.713146 32 H 6.755945 7.922147 7.025869 8.792139 7.098747 33 H 5.677228 7.564789 7.155650 11.189760 8.006923 34 H 2.414120 4.133191 3.109911 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824488 2.746925 2.727942 4.584455 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766757 4.026796 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648540 6.840814 42 H 7.644920 10.048518 9.604235 13.825679 10.568111 43 H 6.509880 8.765168 8.638858 13.542564 9.826034 44 H 3.360259 5.081019 4.953751 9.799816 6.063662 45 H 2.558337 3.871793 3.485466 8.044569 4.414992 46 H 2.756293 4.798093 4.169254 8.518654 5.050778 47 H 2.703065 4.532846 4.421250 9.433379 5.597159 48 H 3.435157 5.726939 5.397136 10.189863 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968308 9.000090 8.949854 7.850095 6.650126 27 C 8.627743 9.521513 9.269801 8.058643 6.990216 28 C 10.014042 10.905856 10.628785 9.396881 8.355509 29 C 10.780563 11.773505 11.623182 10.445107 9.320362 30 C 10.267460 11.363721 11.377370 10.291981 9.074172 31 C 8.911801 10.034677 10.111073 9.076999 7.824287 32 H 7.857794 8.289046 8.012379 7.262601 6.775680 33 H 9.011306 9.968472 10.027320 9.136200 8.088056 34 H 5.030844 5.921348 5.768617 4.661699 3.471572 35 H 6.797866 8.064043 8.383722 7.524546 6.151347 36 H 2.940021 4.261493 5.278809 5.290272 4.290409 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175344 8.952793 8.569351 7.307115 6.342397 42 H 11.859153 12.839650 12.659853 11.461983 10.360774 43 H 11.003039 12.152175 12.248666 11.208367 9.957002 44 H 7.009256 8.164454 8.485024 7.726640 6.497993 45 H 5.333800 6.431460 6.739752 6.042073 4.861282 46 H 6.415248 7.394211 7.256320 6.089858 4.862512 47 H 6.811414 7.960731 8.092707 7.110419 5.798602 48 H 7.818390 8.910807 8.889411 7.764956 6.488747 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382791 2.726834 2.397688 1.386489 32 H 5.510004 5.415646 6.192536 6.978505 7.052471 33 H 3.027621 3.504130 3.871790 3.856806 3.417807 34 H 3.192660 3.612266 4.998906 5.878782 5.632190 35 H 2.761655 4.047873 5.008923 5.062022 4.101707 36 H 7.271856 8.290300 9.587220 10.018906 9.199184 37 H 8.272490 9.073942 10.447278 11.099681 10.461626 38 H 9.975701 10.540541 11.925853 12.764756 12.310671 39 H 8.076090 8.098274 9.380654 10.521401 10.511084 40 H 5.840851 6.068450 7.411632 8.423095 8.265754 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906603 4.958911 4.029722 45 H 3.453155 4.465317 5.684100 6.108455 5.413441 46 H 3.330106 3.685639 4.786440 5.491673 5.258173 47 H 4.009356 4.749066 5.679869 6.002825 5.434006 48 H 2.665144 3.207547 3.967100 4.283930 3.886534 31 32 33 34 35 31 C 0.000000 32 H 6.367481 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980544 4.932107 0.000000 35 H 2.821926 7.100080 4.716065 3.479359 0.000000 36 H 7.828972 8.726851 8.489344 5.173014 5.219205 37 H 9.082133 8.318485 9.186186 5.559767 6.815243 38 H 10.966864 9.037775 10.804989 6.943627 8.936746 39 H 9.374903 7.315685 9.416738 4.961805 8.060794 40 H 7.074135 6.428982 7.512127 2.703600 5.604224 41 H 3.371227 5.059656 4.087985 3.175954 4.531265 42 H 3.392061 7.736202 4.618917 6.934166 6.071245 43 H 2.137743 7.857214 3.942991 6.552919 4.572525 44 H 2.796426 5.163139 2.685919 3.641471 2.566115 45 H 4.096031 4.612445 3.793743 2.552435 3.055019 46 H 4.260371 7.308491 6.156643 2.616853 3.063772 47 H 4.433687 8.528813 6.746340 3.864066 2.517577 48 H 3.080086 7.765514 5.621151 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324875 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757199 4.302147 4.962720 2.477870 0.000000 41 H 8.186046 8.732867 9.992840 7.244907 5.378736 42 H 11.087038 12.184208 13.835373 11.496074 9.443896 43 H 9.714277 11.113969 13.068398 11.479275 9.188708 44 H 5.967027 7.011909 8.965494 8.253136 6.074424 45 H 4.770637 5.427606 7.243586 6.627013 4.574469 46 H 5.814316 6.861341 8.425340 6.309368 3.968365 47 H 5.432844 7.012127 8.900830 7.515772 5.117360 48 H 6.732159 8.111853 9.907823 8.018683 5.635093 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539949 7.164070 6.067127 1.773242 0.000000 46 H 3.523954 6.455657 6.093240 4.759034 4.400001 47 H 4.917073 6.926147 6.014927 4.912508 4.844438 48 H 3.562911 5.188884 4.586889 4.420656 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970865250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426830570 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000011 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 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2771 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2093 284. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000272 -0.000002993 -0.000001956 2 9 -0.000000503 -0.000001553 -0.000000846 3 9 0.000002070 0.000002701 0.000001349 4 8 0.000000619 0.000000692 0.000000506 5 7 -0.000001848 0.000000633 0.000000899 6 7 -0.000002440 0.000001569 0.000001397 7 7 -0.000002870 0.000002307 0.000002011 8 7 0.000000477 -0.000000871 -0.000000627 9 7 0.000000142 0.000001869 0.000001229 10 6 -0.000002669 0.000002116 0.000001941 11 6 -0.000002407 0.000001098 0.000001059 12 6 -0.000001392 -0.000000215 0.000000098 13 6 0.000000061 -0.000000200 -0.000000116 14 6 0.000000780 -0.000001241 -0.000000994 15 6 0.000002299 -0.000001203 -0.000001250 16 6 0.000000420 -0.000001595 -0.000001039 17 6 -0.000000295 -0.000002616 -0.000001528 18 6 0.000000042 -0.000001420 -0.000001029 19 6 0.000000003 0.000001334 0.000000778 20 6 0.000000016 -0.000000717 -0.000000529 21 6 -0.000000688 -0.000001157 -0.000000518 22 6 -0.000000793 -0.000000404 -0.000000124 23 6 0.000000142 0.000000611 0.000000348 24 6 0.000000795 0.000001047 0.000000514 25 6 0.000000745 0.000000399 0.000000105 26 6 0.000000504 0.000000207 -0.000000022 27 6 0.000001073 0.000001321 0.000000681 28 6 0.000001642 0.000001609 0.000000654 29 6 0.000001095 0.000000935 0.000000402 30 6 0.000000394 -0.000000137 -0.000000164 31 6 0.000000287 -0.000000562 -0.000000356 32 1 -0.000002981 0.000003039 0.000002571 33 1 -0.000002269 0.000000712 0.000000902 34 1 0.000000521 0.000000534 0.000000084 35 1 0.000000383 -0.000001962 -0.000001325 36 1 -0.000000770 -0.000003182 -0.000001899 37 1 -0.000001321 -0.000001968 -0.000000990 38 1 -0.000001262 -0.000000781 -0.000000248 39 1 0.000001366 0.000001898 0.000000939 40 1 0.000001330 0.000000677 0.000000211 41 1 0.000001467 0.000001884 0.000000909 42 1 0.000001400 0.000001228 0.000000486 43 1 0.000000186 -0.000000744 -0.000000521 44 1 -0.000001810 -0.000001014 -0.000000249 45 1 -0.000001706 -0.000000684 -0.000000131 46 1 0.000002702 -0.000000399 -0.000000785 47 1 0.000002736 -0.000001882 -0.000001745 48 1 0.000002602 -0.000000919 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003182 RMS 0.000001353 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 0.000000040 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= 9.09D-13 DEPred=-9.23D-12 R=-9.86D-02 Trust test=-9.86D-02 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.71890309D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 -0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 -0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 -0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 -0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 -0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06121 -0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05364 -0.00000 0.00000 -0.00000 -0.00000 -3.05365 D13 0.09598 -0.00000 0.00000 -0.00000 -0.00000 0.09598 D14 -1.55611 -0.00000 0.00000 -0.00002 -0.00002 -1.55613 D15 2.58757 -0.00000 0.00000 -0.00002 -0.00002 2.58755 D16 0.53858 -0.00000 0.00000 -0.00002 -0.00002 0.53855 D17 1.47770 -0.00000 0.00000 -0.00002 -0.00002 1.47768 D18 -0.66181 -0.00000 0.00000 -0.00002 -0.00002 -0.66183 D19 -2.71080 -0.00000 0.00000 -0.00002 -0.00002 -2.71082 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00877 D27 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 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-0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000020 0.000004 NO Predicted change in Energy=-9.543060D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983389 6.705347 2 9 0 -2.015821 10.796391 2.824372 3 9 0 2.461907 9.478493 0.052738 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107068 10.873409 5.928141 7 7 0 2.704441 12.485587 4.457014 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815246 4.266435 11.913518 10 6 0 3.051368 11.696185 5.506344 11 6 0 1.457800 12.111881 4.225241 12 6 0 -0.144641 10.403716 5.144055 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446650 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201484 7.296351 8.061289 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211703 20 6 0 0.111995 6.451376 8.664037 21 6 0 -0.089774 6.418178 10.052227 22 6 0 0.857428 5.854167 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252415 5.352684 8.964999 25 6 0 1.295657 5.915992 8.134338 26 6 0 0.061837 9.644873 2.768031 27 6 0 1.202551 9.324513 2.032177 28 6 0 1.349009 9.801974 0.737666 29 6 0 0.392145 10.601094 0.127931 30 6 0 -0.751299 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144772 32 1 0 4.023662 11.731597 5.978946 33 1 0 0.798765 12.498484 3.461011 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955947 4.124738 36 1 0 -2.739598 7.103862 8.978921 37 1 0 -0.985781 6.852601 10.484247 38 1 0 0.697619 5.833801 11.965113 39 1 0 3.164673 4.936661 8.549747 40 1 0 1.455249 5.938339 7.061680 41 1 0 1.971920 8.707468 2.479582 42 1 0 0.541091 10.957475 -0.885619 43 1 0 -1.532122 11.548537 0.425907 44 1 0 -0.974360 11.057413 4.872950 45 1 0 -0.277746 10.078347 6.176999 46 1 0 -0.497671 6.482884 3.650286 47 1 0 -2.273078 6.493710 3.600654 48 1 0 -1.346260 7.412246 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892336 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622498 4.241476 4.795728 0.000000 5 N 5.413712 3.860098 5.492013 2.826806 0.000000 6 N 5.915546 5.161155 6.049137 3.047873 1.349132 7 N 7.603649 5.272549 5.338454 4.413818 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349740 9 N 9.344982 12.619598 13.025943 8.920143 10.071278 10 C 7.196425 5.803362 5.916709 3.989204 2.080706 11 C 6.559598 3.969759 5.035151 3.750535 1.344824 12 C 4.052616 3.006066 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879846 1.404901 2.474774 14 C 2.853896 2.985708 5.900282 2.441551 3.831518 15 C 3.744742 3.803340 5.649022 2.946299 5.024929 16 C 1.735412 4.199871 7.172930 2.922786 4.249574 17 C 1.715008 6.301591 9.520811 4.941144 5.873329 18 C 2.541795 6.309949 8.755333 4.027015 5.291357 19 C 8.184294 11.505242 12.136653 7.887249 9.074467 20 C 3.980050 7.583432 9.425497 4.684663 5.985488 21 C 4.700577 8.667196 10.764125 5.997309 6.957306 22 C 6.075184 9.887780 11.541243 6.875766 7.859538 23 C 6.759742 10.151652 11.114075 6.677721 7.912892 24 C 6.290350 9.249815 9.823165 5.530466 7.073632 25 C 4.973048 7.935988 8.908636 4.401230 6.062590 26 C 5.254619 2.376095 3.627787 2.357451 2.959187 27 C 6.423532 3.626557 2.351142 2.646960 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848040 3.620392 2.355802 4.946215 5.047405 30 C 6.926009 2.346963 3.614025 4.796701 4.630441 31 C 5.593399 1.355755 4.073021 3.684327 3.624070 32 H 7.990435 6.877594 6.529587 4.707145 3.122692 33 H 6.731208 3.350272 4.847959 4.242464 2.133606 34 H 4.078723 4.769512 5.746849 0.978721 3.233342 35 H 2.858691 2.264888 6.244095 3.361105 4.106098 36 H 2.451174 7.213674 10.600532 6.002527 6.791753 37 H 4.426988 8.676874 11.295940 6.500955 7.200581 38 H 6.776863 10.749102 12.581779 7.894610 8.699201 39 H 7.115727 9.692981 9.660294 5.725942 7.413798 40 H 4.911154 7.321459 7.916522 3.567965 5.589995 41 H 6.561846 4.514926 2.593094 2.248155 3.693872 42 H 8.886860 4.508634 2.599507 5.991044 6.010126 43 H 7.367732 2.559751 4.514045 5.766747 5.367455 44 H 4.110085 2.312886 6.126611 3.364782 2.072522 45 H 3.472008 3.844034 6.735882 2.718547 2.046182 46 H 4.221926 4.646855 5.538513 2.603281 5.143157 47 H 3.518569 4.379710 6.626969 3.932861 5.938333 48 H 4.645934 3.475780 4.927474 3.337080 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425371 6.386695 0.000000 9 N 9.077154 11.152928 7.617036 0.000000 10 C 1.321581 1.358163 5.705330 9.840558 0.000000 11 C 2.203459 1.321926 5.619695 11.234687 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268895 4.341827 2.936434 9.933076 4.233641 14 C 4.598706 5.838929 2.467103 10.019529 5.690470 15 C 5.704055 6.832742 3.156643 10.327855 6.706622 16 C 4.708187 6.396349 1.304223 8.880048 5.965763 17 C 5.992436 7.999192 2.304994 7.760226 7.312916 18 C 5.202776 7.317331 1.376159 6.856218 6.506603 19 C 8.147464 10.283082 6.471359 1.163318 8.997934 20 C 5.569544 7.799456 2.454855 5.389543 6.791094 21 C 6.456259 8.713638 3.724396 4.831521 7.641282 22 C 7.169000 9.423194 4.867727 3.508992 8.243066 23 C 7.100840 9.303301 5.075133 2.592301 8.073228 24 C 6.302542 8.450122 4.238818 3.509437 7.269156 25 C 5.486499 7.659436 2.858236 4.832347 6.587830 26 C 3.959617 4.231510 4.394710 11.254137 4.543516 27 C 4.289028 4.257687 5.157694 11.404001 4.594866 28 C 5.353844 4.782523 6.512634 12.713150 5.406140 29 C 6.054548 5.257280 7.186387 13.811068 6.099018 30 C 5.826251 5.231695 6.663280 13.696182 6.059634 31 C 4.848682 4.738742 5.331458 12.483467 5.332402 32 H 2.100572 2.150610 6.330399 9.538932 1.081648 33 H 3.230984 2.150300 6.102717 12.178287 3.146632 34 H 3.239361 4.986409 1.873634 8.084749 4.352704 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856159 8.890904 3.348953 7.721971 8.165997 37 H 6.818410 9.037467 4.065943 5.637458 8.033580 38 H 7.989320 10.229621 5.828168 3.489828 9.034566 39 H 6.575434 8.599335 4.881095 3.491046 7.413927 40 H 5.105359 7.156202 2.511319 5.648468 6.174096 41 H 4.074571 4.326779 4.903109 10.588663 4.388500 42 H 6.991901 5.963132 8.262730 14.809052 6.906835 43 H 6.631295 5.922529 7.425801 14.614670 6.844050 44 H 3.262282 3.968155 4.053132 10.891617 4.125010 45 H 2.526141 4.200784 2.744772 9.134471 3.761672 46 H 5.590170 6.851042 2.959531 9.580966 6.574127 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029479 6.810233 4.157808 11.271599 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732502 4.781468 3.914705 4.691982 18 C 6.617666 4.331328 4.226764 3.662040 4.345549 19 C 10.276581 8.882834 8.851085 8.889264 9.228545 20 C 7.318157 5.298785 5.225766 4.916220 5.464049 21 C 8.292587 6.322790 6.462319 6.129745 6.764066 22 C 9.163268 7.398765 7.523041 7.323996 7.872313 23 C 9.165358 7.597204 7.555395 7.514812 7.903343 24 C 8.293580 6.771884 6.533122 6.569728 6.831550 25 C 7.327781 5.581748 5.284434 5.209910 5.523926 26 C 3.187209 2.502791 1.520213 2.534748 3.001528 27 C 3.555854 3.558565 2.529320 3.631781 3.688249 28 C 4.184576 4.691411 3.804238 4.784252 4.697961 29 C 4.495114 5.048623 4.346950 5.135721 5.138531 30 C 4.203075 4.366668 3.844396 4.425732 4.666689 31 C 3.554317 3.092160 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595073 7.551896 33 H 1.080665 2.847930 3.525236 4.801866 5.820937 34 H 4.360275 2.662464 1.921359 2.473355 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080587 5.685863 5.840306 4.953290 5.697775 37 H 8.532660 6.468044 6.753795 6.299238 7.052737 38 H 9.994888 8.253506 8.483004 8.258007 8.858137 39 H 8.549769 7.241477 6.880629 7.045291 7.165098 40 H 6.793969 5.116299 4.578756 4.582250 4.736424 41 H 3.860269 3.802171 2.722792 3.875182 3.838266 42 H 5.319201 6.093754 5.431267 6.189510 6.109924 43 H 4.867435 5.049419 4.694513 5.099547 5.380122 44 H 2.728888 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187709 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760415 2.481901 3.717278 1.402952 26 C 3.850549 6.217455 5.715872 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420478 7.309295 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577103 8.976993 8.524247 12.810472 9.495459 30 C 5.864676 8.201587 7.933836 12.642360 9.045035 31 C 4.513857 6.829841 6.574511 11.406908 7.713147 32 H 6.755929 7.922122 7.025836 8.792077 7.098703 33 H 5.677229 7.564803 7.155648 11.189734 8.006913 34 H 2.414118 4.133192 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862469 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648545 6.840815 42 H 7.644918 10.048518 9.604234 13.825682 10.568112 43 H 6.509879 8.765169 8.638858 13.542564 9.826035 44 H 3.360269 5.081036 4.953761 9.799818 6.063669 45 H 2.558333 3.871798 3.485468 8.044571 4.414994 46 H 2.756293 4.798088 4.169254 8.518661 5.050780 47 H 2.703064 4.532838 4.421248 9.433385 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968315 9.000096 8.949856 7.850091 6.650121 27 C 8.627751 9.521521 9.269804 8.058639 6.990211 28 C 10.014050 10.905864 10.628788 9.396878 8.355504 29 C 10.780569 11.773512 11.623185 10.445103 9.320357 30 C 10.267466 11.363727 11.377371 10.291977 9.074167 31 C 8.911807 10.034682 10.111073 9.076994 7.824282 32 H 7.857761 8.289005 8.012321 7.262531 6.775617 33 H 9.011312 9.968470 10.027298 9.136161 8.088021 34 H 5.030851 5.921354 5.768619 4.661695 3.471566 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261492 5.278810 5.290275 4.290412 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175352 8.952802 8.569354 7.307112 6.342391 42 H 11.859160 12.839657 12.659855 11.461980 10.360769 43 H 11.003044 12.152180 12.248667 11.208363 9.956998 44 H 7.009273 8.164467 8.485027 7.726634 6.497987 45 H 5.333813 6.431470 6.739753 6.042065 4.861272 46 H 6.415248 7.394214 7.256326 6.089868 4.862521 47 H 6.811410 7.960729 8.092713 7.110431 5.798613 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510032 5.415691 6.192594 6.978563 7.052515 33 H 3.027603 3.504097 3.871761 3.856793 3.417809 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062019 4.101705 36 H 7.271858 8.290301 9.587220 10.018906 9.199185 37 H 8.272501 9.073954 10.447291 11.099692 10.461636 38 H 9.975710 10.540552 11.925865 12.764767 12.310680 39 H 8.076082 8.098265 9.380646 10.521393 10.511076 40 H 5.840840 6.068438 7.411620 8.423084 8.265744 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976414 4.906601 4.958908 4.029718 45 H 3.453155 4.465321 5.684105 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491668 5.258171 47 H 4.009354 4.749059 5.679861 6.002818 5.434002 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367511 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980531 4.932080 0.000000 35 H 2.821925 7.100082 4.716075 3.479358 0.000000 36 H 7.828974 8.726825 8.489364 5.173016 5.219205 37 H 9.082144 8.318466 9.186210 5.559777 6.815246 38 H 10.966872 9.037741 10.804998 6.943635 8.936748 39 H 9.374894 7.315603 9.416684 4.961797 8.060793 40 H 7.074125 6.428911 7.512076 2.703585 5.604223 41 H 3.371227 5.059699 4.087946 3.175956 4.531262 42 H 3.392060 7.736266 4.618906 6.934166 6.071241 43 H 2.137743 7.857257 3.943005 6.552919 4.572524 44 H 2.796422 5.163136 2.685932 3.641471 2.566121 45 H 4.096027 4.612437 3.793749 2.552435 3.055010 46 H 4.260371 7.308495 6.156624 2.616857 3.063773 47 H 4.433686 8.528814 6.746335 3.864069 2.517577 48 H 3.080085 7.765530 5.621139 3.718297 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304075 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732880 9.992853 7.244899 5.378722 42 H 11.087038 12.184219 13.835384 11.496066 9.443886 43 H 9.714278 11.113979 13.068406 11.479267 9.188699 44 H 5.967046 7.011935 8.965512 8.253123 6.074410 45 H 4.770644 5.427627 7.243602 6.626999 4.574450 46 H 5.814310 6.861339 8.425341 6.309381 3.968379 47 H 5.432834 7.012118 8.900825 7.515788 5.117378 48 H 6.732154 8.111852 9.907824 8.018692 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955476 4.508713 0.000000 45 H 4.539956 7.164073 6.067123 1.773242 0.000000 46 H 3.523947 6.455651 6.093239 4.759040 4.400000 47 H 4.917065 6.926139 6.014925 4.912514 4.844433 48 H 3.562904 5.188876 4.586887 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969923149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425888831 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000011 -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 2304. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2771 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2392 71. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003056 -0.000001847 2 9 -0.000000478 -0.000001558 -0.000000966 3 9 0.000002199 0.000002692 0.000001275 4 8 0.000000633 0.000000838 0.000000236 5 7 -0.000002211 0.000000742 0.000000820 6 7 -0.000002081 0.000001293 0.000001268 7 7 -0.000002705 0.000002060 0.000001876 8 7 0.000000370 -0.000000917 -0.000000727 9 7 0.000000096 0.000001869 0.000001182 10 6 -0.000002757 0.000002466 0.000002070 11 6 -0.000002371 0.000001181 0.000001362 12 6 -0.000001430 -0.000000476 0.000000002 13 6 0.000000201 -0.000000084 -0.000000135 14 6 0.000000745 -0.000001313 -0.000000941 15 6 0.000002300 -0.000001031 -0.000001082 16 6 0.000000328 -0.000001673 -0.000001186 17 6 -0.000000469 -0.000002539 -0.000001631 18 6 -0.000000020 -0.000001411 -0.000000802 19 6 -0.000000062 0.000001436 0.000000694 20 6 0.000000018 -0.000000721 -0.000000402 21 6 -0.000000722 -0.000001094 -0.000000596 22 6 -0.000000457 -0.000000569 -0.000000229 23 6 0.000000042 0.000000613 0.000000494 24 6 0.000000758 0.000001030 0.000000673 25 6 0.000000807 0.000000324 0.000000084 26 6 0.000000531 0.000000217 0.000000087 27 6 0.000001280 0.000001285 0.000000543 28 6 0.000001327 0.000001669 0.000000878 29 6 0.000001182 0.000000930 0.000000341 30 6 0.000000534 -0.000000177 -0.000000210 31 6 0.000000062 -0.000000433 -0.000000338 32 1 -0.000003013 0.000003040 0.000002501 33 1 -0.000002296 0.000000746 0.000000911 34 1 0.000000586 0.000000377 0.000000281 35 1 0.000000340 -0.000001968 -0.000001333 36 1 -0.000000656 -0.000003192 -0.000001903 37 1 -0.000001322 -0.000001923 -0.000000999 38 1 -0.000001262 -0.000000747 -0.000000274 39 1 0.000001325 0.000001887 0.000000946 40 1 0.000001304 0.000000694 0.000000142 41 1 0.000001461 0.000001877 0.000000931 42 1 0.000001377 0.000001224 0.000000540 43 1 0.000000162 -0.000000753 -0.000000509 44 1 -0.000001840 -0.000001016 -0.000000329 45 1 -0.000001705 -0.000000589 -0.000000030 46 1 0.000002723 -0.000000412 -0.000000796 47 1 0.000002727 -0.000001921 -0.000001762 48 1 0.000002609 -0.000000917 -0.000001110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003192 RMS 0.000001352 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 0.000000045 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= -3.50D-11 DEPred=-9.54D-12 R= 3.67D+00 Trust test= 3.67D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-3.25474239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976485D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 0.00000 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D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000021 0.000004 NO Predicted change in Energy=-1.082877D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995617 7.983398 6.705352 2 9 0 -2.015820 10.796382 2.824369 3 9 0 2.461927 9.478508 0.052755 4 8 0 1.049064 8.394231 4.505523 5 7 0 1.083578 11.158344 5.096595 6 7 0 2.107080 10.873412 5.928108 7 7 0 2.704409 12.485617 4.456993 8 7 0 -0.529294 7.361542 6.476197 9 7 0 3.815240 4.266417 11.913515 10 6 0 3.051364 11.696203 5.506305 11 6 0 1.457766 12.111905 4.225241 12 6 0 -0.144642 10.403711 5.144058 13 6 0 -0.084433 9.167515 4.203926 14 6 0 -1.387739 8.321463 4.371863 15 6 0 -1.376292 7.099201 3.446652 16 6 0 -1.519537 7.873709 5.799365 17 6 0 -2.201483 7.296360 8.061294 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016496 4.738407 11.211701 20 6 0 0.111992 6.451372 8.664039 21 6 0 -0.089766 6.418193 10.052231 22 6 0 0.857436 5.854178 10.892030 23 6 0 2.034937 5.317645 10.349718 24 6 0 2.252400 5.352653 8.964996 25 6 0 1.295643 5.915965 8.134336 26 6 0 0.061842 9.644871 2.768036 27 6 0 1.202561 9.324518 2.032187 28 6 0 1.349024 9.801983 0.737678 29 6 0 0.392160 10.601099 0.127939 30 6 0 -0.751289 10.927086 0.851525 31 6 0 -0.895471 10.448474 2.144774 32 1 0 4.023668 11.731615 5.978886 33 1 0 0.798713 12.498514 3.461030 34 1 0 0.851651 7.943407 5.351503 35 1 0 -2.242822 8.955941 4.124737 36 1 0 -2.739594 7.103877 8.978929 37 1 0 -0.985763 6.852635 10.484253 38 1 0 0.697634 5.833828 11.965117 39 1 0 3.164648 4.936612 8.549743 40 1 0 1.455226 5.938298 7.061677 41 1 0 1.971931 8.707475 2.479594 42 1 0 0.541110 10.957484 -0.885609 43 1 0 -1.532112 11.548534 0.425907 44 1 0 -0.974367 11.057401 4.872956 45 1 0 -0.277738 10.078343 6.177004 46 1 0 -0.497665 6.482880 3.650290 47 1 0 -2.273072 6.493703 3.600654 48 1 0 -1.346252 7.412241 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892332 0.000000 3 F 8.733682 5.428523 0.000000 4 O 4.622497 4.241477 4.795726 0.000000 5 N 5.413706 3.860090 5.491996 2.826814 0.000000 6 N 5.915556 5.161147 6.049087 3.047865 1.349132 7 N 7.603643 5.272527 5.338429 4.413837 2.190396 8 N 2.553814 5.229123 7.395239 2.727859 4.349754 9 N 9.344982 12.619599 13.025935 8.920141 10.071298 10 C 7.196430 5.803345 5.916656 3.989209 2.080706 11 C 6.559584 3.969741 5.035152 3.750559 1.344824 12 C 4.052606 3.006070 5.794098 2.422947 1.442306 13 C 4.016746 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985707 5.900287 2.441551 3.831519 15 C 3.744749 3.803337 5.649032 2.946296 5.024929 16 C 1.735412 4.199871 7.172933 2.922787 4.249579 17 C 1.715008 6.301588 9.520812 4.941142 5.873329 18 C 2.541795 6.309949 8.755334 4.027015 5.291366 19 C 8.184293 11.505243 12.136647 7.887247 9.074486 20 C 3.980050 7.583432 9.425496 4.684662 5.985501 21 C 4.700578 8.667191 10.764116 5.997301 6.957305 22 C 6.075185 9.887777 11.541233 6.875759 7.859542 23 C 6.759742 10.151653 11.114070 6.677719 7.912910 24 C 6.290349 9.249821 9.823168 5.530472 7.073665 25 C 4.973046 7.935995 8.908641 4.401237 6.062622 26 C 5.254617 2.376096 3.627787 2.357450 2.959178 27 C 6.423533 3.626557 2.351142 2.646958 3.573188 28 C 7.602387 4.082313 1.346221 4.033410 4.572782 29 C 7.848041 3.620391 2.355802 4.946214 5.047387 30 C 6.926009 2.346963 3.614024 4.796700 4.630425 31 C 5.593396 1.355755 4.073021 3.684327 3.624058 32 H 7.990447 6.877577 6.529515 4.707144 3.122693 33 H 6.731184 3.350252 4.847995 4.242497 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233356 35 H 2.858690 2.264887 6.244100 3.361105 4.106096 36 H 2.451175 7.213671 10.600532 6.002525 6.791750 37 H 4.426989 8.676865 11.295926 6.500943 7.200567 38 H 6.776864 10.749096 12.581765 7.894600 8.699197 39 H 7.115726 9.692991 9.660303 5.725953 7.413841 40 H 4.911151 7.321470 7.916535 3.567982 5.590041 41 H 6.561848 4.514926 2.593094 2.248153 3.693863 42 H 8.886862 4.508634 2.599507 5.991042 6.010106 43 H 7.367731 2.559750 4.514045 5.766746 5.367439 44 H 4.110063 2.312892 6.126612 3.364782 2.072521 45 H 3.472004 3.844044 6.735874 2.718545 2.046183 46 H 4.221933 4.646853 5.538523 2.603278 5.143160 47 H 3.518581 4.379708 6.626980 3.932859 5.938334 48 H 4.645940 3.475777 4.927486 3.337078 5.216348 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425392 6.386717 0.000000 9 N 9.077185 11.152978 7.617034 0.000000 10 C 1.321581 1.358163 5.705356 9.840608 0.000000 11 C 2.203458 1.321926 5.619711 11.234719 2.086501 12 C 2.430145 3.594924 3.343253 9.958544 3.466441 13 C 3.268886 4.341830 2.936435 9.933074 4.233636 14 C 4.598706 5.838930 2.467103 10.019526 5.690471 15 C 5.704048 6.832744 3.156639 10.327848 6.706618 16 C 4.708199 6.396357 1.304223 8.880047 5.965776 17 C 5.992453 7.999197 2.304994 7.760226 7.312933 18 C 5.202798 7.317349 1.376159 6.856217 6.506629 19 C 8.147495 10.283129 6.471358 1.163318 8.997982 20 C 5.569572 7.799485 2.454855 5.389542 6.791130 21 C 6.456275 8.713652 3.724394 4.831521 7.641304 22 C 7.169019 9.423216 4.867726 3.508992 8.243095 23 C 7.100872 9.303344 5.075132 2.592301 8.073275 24 C 6.302586 8.450182 4.238818 3.509436 7.269217 25 C 5.486542 7.659491 2.858237 4.832346 6.587887 26 C 3.959592 4.231498 4.394711 11.254135 4.543492 27 C 4.288989 4.257673 5.157695 11.403996 4.594829 28 C 5.353799 4.782496 6.512635 12.713144 5.406092 29 C 6.054508 5.257244 7.186388 13.811063 6.098970 30 C 5.826221 5.231660 6.663281 13.696179 6.059595 31 C 4.848659 4.738718 5.331459 12.483466 5.332375 32 H 2.100572 2.150609 6.330428 9.538996 1.081648 33 H 3.230984 2.150299 6.102730 12.178315 3.146632 34 H 3.239367 4.986435 1.873637 8.084746 4.352720 35 H 5.084337 6.086386 3.317777 10.925054 6.119327 36 H 6.856176 8.890905 3.348953 7.721970 8.166013 37 H 6.818415 9.037462 4.065940 5.637459 8.033587 38 H 7.989332 10.229632 5.828166 3.489829 9.034586 39 H 6.575486 8.599412 4.881096 3.491044 7.414001 40 H 5.105412 7.156271 2.511321 5.648467 6.174164 41 H 4.074530 4.326776 4.903110 10.588656 4.388468 42 H 6.991857 5.963091 8.262732 14.809047 6.906782 43 H 6.631268 5.922490 7.425802 14.614668 6.844012 44 H 3.262286 3.968151 4.053128 10.891615 4.125010 45 H 2.526151 4.200786 2.744778 9.134468 3.761679 46 H 5.590163 6.851051 2.959526 9.580957 6.574126 47 H 6.616994 7.836560 3.473133 10.541916 7.684213 48 H 6.029465 6.810229 4.157804 11.271591 6.880551 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323893 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810790 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953079 2.505770 1.501871 2.481056 17 C 7.162044 4.732493 4.781465 3.914705 4.691986 18 C 6.617675 4.331325 4.226762 3.662040 4.345549 19 C 10.276611 8.882835 8.851083 8.889261 9.228539 20 C 7.318174 5.298784 5.225765 4.916219 5.464047 21 C 8.292588 6.322778 6.462311 6.129743 6.764066 22 C 9.163276 7.398756 7.523035 7.323994 7.872311 23 C 9.165386 7.597205 7.555394 7.514811 7.903337 24 C 8.293625 6.771895 6.533127 6.569727 6.831542 25 C 7.327822 5.581760 5.284440 5.209910 5.523918 26 C 3.187210 2.502790 1.520213 2.534750 3.001530 27 C 3.555860 3.558561 2.529320 3.631785 3.688256 28 C 4.184574 4.691407 3.804238 4.784256 4.697969 29 C 4.495101 5.048620 4.346950 5.135725 5.138537 30 C 4.203056 4.366667 3.844396 4.425734 4.666692 31 C 3.554303 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453659 5.157673 6.595073 7.551890 33 H 1.080665 2.847929 3.525251 4.801868 5.820947 34 H 4.360300 2.662467 1.921360 2.473356 3.050389 35 H 4.864623 2.745435 2.170178 1.093068 2.158276 36 H 8.080577 5.685852 5.840302 4.953290 5.697781 37 H 8.532643 6.468022 6.753782 6.299234 7.052740 38 H 9.994885 8.253491 8.482994 8.258003 8.858137 39 H 8.549830 7.241496 6.880639 7.045291 7.165087 40 H 6.794026 5.116322 4.578769 4.582251 4.736412 41 H 3.860284 3.802166 2.722791 3.875186 3.838273 42 H 5.319185 6.093751 5.431267 6.189513 6.109931 43 H 4.867411 5.049419 4.694513 5.099548 5.380124 44 H 2.728880 1.090528 2.193457 2.811997 4.226492 45 H 3.310095 1.091126 2.181745 2.752683 4.187712 46 H 5.986669 4.210568 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233667 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032219 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451260 2.424102 23 C 6.314543 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942847 3.760013 2.451290 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217453 5.715871 10.202885 6.705506 27 C 4.868912 7.214643 6.516518 10.420473 7.309294 28 C 6.129238 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976993 8.524247 12.810468 9.495459 30 C 5.864677 8.201586 7.933835 12.642358 9.045035 31 C 4.513857 6.829839 6.574511 11.406907 7.713146 32 H 6.755945 7.922147 7.025869 8.792139 7.098748 33 H 5.677228 7.564788 7.155649 11.189760 8.006923 34 H 2.414120 4.133191 3.109911 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824488 2.746925 2.727942 4.584454 2.163159 38 H 6.862468 5.077767 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766758 4.026796 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648539 6.840814 42 H 7.644921 10.048518 9.604235 13.825678 10.568111 43 H 6.509880 8.765168 8.638858 13.542563 9.826034 44 H 3.360259 5.081018 4.953750 9.799815 6.063662 45 H 2.558338 3.871792 3.485466 8.044568 4.414992 46 H 2.756293 4.798094 4.169254 8.518653 5.050778 47 H 2.703065 4.532846 4.421250 9.433378 5.597159 48 H 3.435157 5.726939 5.397136 10.189862 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968308 9.000089 8.949854 7.850095 6.650127 27 C 8.627743 9.521513 9.269801 8.058643 6.990217 28 C 10.014042 10.905855 10.628784 9.396882 8.355509 29 C 10.780562 11.773504 11.623182 10.445107 9.320363 30 C 10.267459 11.363720 11.377370 10.291981 9.074173 31 C 8.911801 10.034676 10.111073 9.076999 7.824287 32 H 7.857794 8.289046 8.012380 7.262603 6.775682 33 H 9.011305 9.968471 10.027320 9.136202 8.088058 34 H 5.030844 5.921348 5.768617 4.661699 3.471572 35 H 6.797866 8.064042 8.383722 7.524547 6.151347 36 H 2.940021 4.261493 5.278809 5.290272 4.290409 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175343 8.952792 8.569350 7.307115 6.342397 42 H 11.859153 12.839649 12.659853 11.461984 10.360774 43 H 11.003038 12.152175 12.248666 11.208368 9.957003 44 H 7.009255 8.164453 8.485024 7.726640 6.497993 45 H 5.333799 6.431459 6.739751 6.042073 4.861283 46 H 6.415248 7.394212 7.256319 6.089858 4.862511 47 H 6.811414 7.960731 8.092707 7.110419 5.798602 48 H 7.818390 8.910807 8.889411 7.764956 6.488747 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431578 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510003 5.415644 6.192533 6.978503 7.052469 33 H 3.027623 3.504132 3.871791 3.856807 3.417808 34 H 3.192660 3.612266 4.998906 5.878782 5.632190 35 H 2.761655 4.047874 5.008923 5.062022 4.101708 36 H 7.271856 8.290300 9.587220 10.018906 9.199184 37 H 8.272489 9.073941 10.447277 11.099680 10.461625 38 H 9.975700 10.540540 11.925852 12.764755 12.310670 39 H 8.076091 8.098274 9.380654 10.521402 10.511085 40 H 5.840852 6.068451 7.411633 8.423096 8.265755 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906603 4.958911 4.029722 45 H 3.453155 4.465316 5.684100 6.108455 5.413441 46 H 3.330106 3.685639 4.786440 5.491673 5.258173 47 H 4.009356 4.749066 5.679870 6.002825 5.434006 48 H 2.665144 3.207548 3.967101 4.283930 3.886534 31 32 33 34 35 31 C 0.000000 32 H 6.367480 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428420 4.980544 4.932108 0.000000 35 H 2.821926 7.100080 4.716065 3.479359 0.000000 36 H 7.828972 8.726851 8.489342 5.173014 5.219205 37 H 9.082132 8.318484 9.186184 5.559767 6.815243 38 H 10.966863 9.037774 10.804988 6.943626 8.936746 39 H 9.374903 7.315688 9.416741 4.961805 8.060794 40 H 7.074136 6.428985 7.512130 2.703601 5.604225 41 H 3.371227 5.059654 4.087987 3.175954 4.531266 42 H 3.392061 7.736200 4.618918 6.934166 6.071245 43 H 2.137743 7.857212 3.942991 6.552919 4.572525 44 H 2.796426 5.163139 2.685918 3.641471 2.566115 45 H 4.096031 4.612445 3.793743 2.552435 3.055019 46 H 4.260371 7.308491 6.156644 2.616853 3.063772 47 H 4.433687 8.528813 6.746341 3.864066 2.517577 48 H 3.080086 7.765513 5.621152 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324875 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304071 4.963808 4.307660 0.000000 40 H 4.757199 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732866 9.992839 7.244908 5.378737 42 H 11.087038 12.184207 13.835372 11.496074 9.443897 43 H 9.714276 11.113968 13.068397 11.479276 9.188709 44 H 5.967025 7.011907 8.965492 8.253137 6.074425 45 H 4.770636 5.427604 7.243585 6.627014 4.574471 46 H 5.814317 6.861342 8.425340 6.309368 3.968364 47 H 5.432845 7.012128 8.900830 7.515771 5.117359 48 H 6.732160 8.111853 9.907823 8.018683 5.635093 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508718 0.000000 45 H 4.539948 7.164070 6.067127 1.773242 0.000000 46 H 3.523954 6.455658 6.093240 4.759034 4.400001 47 H 4.917073 6.926147 6.014927 4.912508 4.844438 48 H 3.562912 5.188885 4.586889 4.420656 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327420 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8971384426 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8427349729 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000012 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 1483. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2586 2494. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000275 -0.000002993 -0.000001959 2 9 -0.000000504 -0.000001552 -0.000000836 3 9 0.000002062 0.000002701 0.000001353 4 8 0.000000621 0.000000679 0.000000515 5 7 -0.000001810 0.000000651 0.000000892 6 7 -0.000002452 0.000001570 0.000001412 7 7 -0.000002903 0.000002319 0.000002006 8 7 0.000000486 -0.000000874 -0.000000607 9 7 0.000000136 0.000001874 0.000001223 10 6 -0.000002664 0.000002094 0.000001946 11 6 -0.000002411 0.000001095 0.000001037 12 6 -0.000001399 -0.000000210 0.000000102 13 6 0.000000061 -0.000000213 -0.000000116 14 6 0.000000785 -0.000001241 -0.000000996 15 6 0.000002302 -0.000001207 -0.000001256 16 6 0.000000423 -0.000001586 -0.000001034 17 6 -0.000000280 -0.000002619 -0.000001522 18 6 0.000000043 -0.000001424 -0.000001030 19 6 0.000000092 0.000001277 0.000000858 20 6 0.000000007 -0.000000714 -0.000000541 21 6 -0.000000704 -0.000001149 -0.000000520 22 6 -0.000000874 -0.000000364 -0.000000109 23 6 0.000000148 0.000000610 0.000000345 24 6 0.000000795 0.000001057 0.000000433 25 6 0.000000731 0.000000410 0.000000089 26 6 0.000000502 0.000000208 -0.000000022 27 6 0.000001074 0.000001323 0.000000677 28 6 0.000001647 0.000001610 0.000000647 29 6 0.000001096 0.000000933 0.000000405 30 6 0.000000393 -0.000000136 -0.000000167 31 6 0.000000288 -0.000000563 -0.000000358 32 1 -0.000002981 0.000003041 0.000002572 33 1 -0.000002258 0.000000706 0.000000911 34 1 0.000000513 0.000000544 0.000000077 35 1 0.000000382 -0.000001958 -0.000001326 36 1 -0.000000770 -0.000003181 -0.000001906 37 1 -0.000001315 -0.000001973 -0.000000993 38 1 -0.000001265 -0.000000783 -0.000000235 39 1 0.000001379 0.000001894 0.000000932 40 1 0.000001330 0.000000676 0.000000217 41 1 0.000001468 0.000001885 0.000000906 42 1 0.000001400 0.000001227 0.000000487 43 1 0.000000187 -0.000000744 -0.000000522 44 1 -0.000001812 -0.000001010 -0.000000250 45 1 -0.000001709 -0.000000690 -0.000000127 46 1 0.000002700 -0.000000398 -0.000000784 47 1 0.000002734 -0.000001881 -0.000001744 48 1 0.000002601 -0.000000919 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003181 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000045 Search for a local minimum. Step number 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= 2.27D-12 DEPred=-1.08D-11 R=-2.10D-01 Trust test=-2.10D-01 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-3.37494018D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 -0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000021 0.000004 NO Predicted change in Energy=-1.144520D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983389 6.705347 2 9 0 -2.015821 10.796391 2.824373 3 9 0 2.461906 9.478492 0.052737 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107067 10.873409 5.928142 7 7 0 2.704442 12.485586 4.457015 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815247 4.266436 11.913518 10 6 0 3.051368 11.696185 5.506346 11 6 0 1.457801 12.111880 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446650 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201484 7.296351 8.061289 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211703 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089774 6.418178 10.052226 22 6 0 0.857428 5.854167 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252416 5.352685 8.964999 25 6 0 1.295658 5.915993 8.134337 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202550 9.324513 2.032176 28 6 0 1.349008 9.801974 0.737666 29 6 0 0.392144 10.601094 0.127930 30 6 0 -0.751300 10.927087 0.851521 31 6 0 -0.895476 10.448478 2.144772 32 1 0 4.023662 11.731597 5.978948 33 1 0 0.798767 12.498483 3.461010 34 1 0 0.851650 7.943414 5.351499 35 1 0 -2.242823 8.955947 4.124738 36 1 0 -2.739598 7.103862 8.978921 37 1 0 -0.985781 6.852601 10.484247 38 1 0 0.697618 5.833801 11.965113 39 1 0 3.164674 4.936662 8.549747 40 1 0 1.455249 5.938340 7.061680 41 1 0 1.971919 8.707468 2.479581 42 1 0 0.541090 10.957475 -0.885619 43 1 0 -1.532122 11.548537 0.425907 44 1 0 -0.974360 11.057413 4.872949 45 1 0 -0.277746 10.078347 6.176999 46 1 0 -0.497671 6.482884 3.650286 47 1 0 -2.273078 6.493710 3.600654 48 1 0 -1.346260 7.412246 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892336 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622498 4.241476 4.795728 0.000000 5 N 5.413712 3.860098 5.492014 2.826805 0.000000 6 N 5.915545 5.161155 6.049140 3.047873 1.349132 7 N 7.603649 5.272550 5.338455 4.413818 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349740 9 N 9.344982 12.619597 13.025943 8.920143 10.071277 10 C 7.196424 5.803362 5.916711 3.989204 2.080706 11 C 6.559598 3.969760 5.035151 3.750534 1.344824 12 C 4.052616 3.006066 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879846 1.404901 2.474774 14 C 2.853896 2.985708 5.900282 2.441551 3.831518 15 C 3.744742 3.803340 5.649022 2.946299 5.024929 16 C 1.735412 4.199871 7.172930 2.922786 4.249574 17 C 1.715008 6.301591 9.520811 4.941144 5.873329 18 C 2.541795 6.309949 8.755333 4.027015 5.291357 19 C 8.184294 11.505241 12.136654 7.887249 9.074466 20 C 3.980050 7.583431 9.425497 4.684663 5.985487 21 C 4.700577 8.667196 10.764125 5.997309 6.957305 22 C 6.075184 9.887780 11.541243 6.875766 7.859537 23 C 6.759742 10.151652 11.114075 6.677721 7.912891 24 C 6.290350 9.249815 9.823166 5.530466 7.073631 25 C 4.973048 7.935988 8.908637 4.401229 6.062589 26 C 5.254619 2.376095 3.627787 2.357451 2.959187 27 C 6.423532 3.626557 2.351142 2.646960 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848039 3.620392 2.355802 4.946215 5.047406 30 C 6.926009 2.346963 3.614025 4.796701 4.630442 31 C 5.593399 1.355755 4.073021 3.684327 3.624070 32 H 7.990434 6.877595 6.529590 4.707145 3.122692 33 H 6.731208 3.350273 4.847958 4.242463 2.133606 34 H 4.078723 4.769511 5.746849 0.978721 3.233342 35 H 2.858691 2.264888 6.244095 3.361104 4.106098 36 H 2.451174 7.213674 10.600532 6.002527 6.791753 37 H 4.426988 8.676874 11.295940 6.500955 7.200581 38 H 6.776863 10.749102 12.581780 7.894611 8.699201 39 H 7.115727 9.692981 9.660295 5.725942 7.413797 40 H 4.911154 7.321459 7.916522 3.567964 5.589994 41 H 6.561846 4.514926 2.593094 2.248156 3.693873 42 H 8.886859 4.508634 2.599507 5.991044 6.010127 43 H 7.367732 2.559751 4.514045 5.766747 5.367456 44 H 4.110085 2.312886 6.126611 3.364782 2.072522 45 H 3.472008 3.844034 6.735882 2.718547 2.046182 46 H 4.221926 4.646855 5.538513 2.603281 5.143157 47 H 3.518569 4.379710 6.626969 3.932861 5.938333 48 H 4.645934 3.475780 4.927474 3.337080 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425370 6.386694 0.000000 9 N 9.077153 11.152926 7.617035 0.000000 10 C 1.321581 1.358163 5.705329 9.840556 0.000000 11 C 2.203459 1.321926 5.619694 11.234685 2.086501 12 C 2.430143 3.594924 3.343250 9.958542 3.466440 13 C 3.268896 4.341827 2.936434 9.933076 4.233642 14 C 4.598705 5.838929 2.467103 10.019529 5.690470 15 C 5.704055 6.832742 3.156643 10.327855 6.706622 16 C 4.708186 6.396348 1.304223 8.880048 5.965763 17 C 5.992435 7.999191 2.304994 7.760226 7.312915 18 C 5.202775 7.317330 1.376159 6.856218 6.506602 19 C 8.147463 10.283080 6.471359 1.163318 8.997932 20 C 5.569543 7.799455 2.454855 5.389543 6.791093 21 C 6.456258 8.713637 3.724396 4.831520 7.641280 22 C 7.168999 9.423193 4.867727 3.508992 8.243064 23 C 7.100839 9.303299 5.075133 2.592301 8.073226 24 C 6.302541 8.450120 4.238818 3.509436 7.269154 25 C 5.486498 7.659434 2.858236 4.832346 6.587828 26 C 3.959618 4.231511 4.394710 11.254137 4.543517 27 C 4.289030 4.257688 5.157694 11.404001 4.594867 28 C 5.353846 4.782524 6.512634 12.713150 5.406142 29 C 6.054550 5.257282 7.186387 13.811068 6.099020 30 C 5.826253 5.231697 6.663280 13.696182 6.059635 31 C 4.848682 4.738743 5.331457 12.483467 5.332404 32 H 2.100572 2.150610 6.330398 9.538930 1.081648 33 H 3.230984 2.150300 6.102717 12.178286 3.146632 34 H 3.239361 4.986409 1.873634 8.084749 4.352703 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856158 8.890903 3.348953 7.721971 8.165996 37 H 6.818409 9.037466 4.065943 5.637458 8.033579 38 H 7.989318 10.229619 5.828168 3.489828 9.034564 39 H 6.575432 8.599333 4.881095 3.491046 7.413925 40 H 5.105358 7.156200 2.511319 5.648467 6.174094 41 H 4.074573 4.326779 4.903109 10.588663 4.388501 42 H 6.991902 5.963134 8.262730 14.809052 6.906838 43 H 6.631296 5.922531 7.425801 14.614670 6.844052 44 H 3.262282 3.968156 4.053133 10.891617 4.125010 45 H 2.526141 4.200784 2.744772 9.134471 3.761672 46 H 5.590170 6.851042 2.959531 9.580966 6.574127 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029479 6.810233 4.157808 11.271599 6.880564 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732502 4.781468 3.914705 4.691982 18 C 6.617665 4.331328 4.226764 3.662040 4.345549 19 C 10.276579 8.882834 8.851085 8.889263 9.228545 20 C 7.318156 5.298785 5.225766 4.916220 5.464049 21 C 8.292587 6.322790 6.462319 6.129745 6.764066 22 C 9.163267 7.398766 7.523042 7.323996 7.872313 23 C 9.165357 7.597204 7.555395 7.514812 7.903343 24 C 8.293578 6.771884 6.533122 6.569728 6.831550 25 C 7.327779 5.581748 5.284434 5.209910 5.523926 26 C 3.187210 2.502791 1.520213 2.534748 3.001528 27 C 3.555854 3.558565 2.529320 3.631781 3.688249 28 C 4.184577 4.691411 3.804238 4.784252 4.697961 29 C 4.495115 5.048623 4.346950 5.135721 5.138530 30 C 4.203076 4.366668 3.844396 4.425732 4.666689 31 C 3.554317 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551896 33 H 1.080665 2.847930 3.525236 4.801866 5.820936 34 H 4.360274 2.662464 1.921359 2.473355 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080587 5.685863 5.840306 4.953290 5.697775 37 H 8.532659 6.468044 6.753795 6.299238 7.052737 38 H 9.994887 8.253506 8.483004 8.258007 8.858137 39 H 8.549768 7.241477 6.880629 7.045291 7.165098 40 H 6.793967 5.116299 4.578756 4.582250 4.736424 41 H 3.860268 3.802171 2.722792 3.875182 3.838265 42 H 5.319202 6.093754 5.431267 6.189509 6.109924 43 H 4.867436 5.049419 4.694512 5.099547 5.380122 44 H 2.728889 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760415 2.481901 3.717278 1.402952 26 C 3.850549 6.217455 5.715872 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420478 7.309295 28 C 6.129235 8.515843 7.875813 11.752682 8.693909 29 C 6.577103 8.976993 8.524247 12.810472 9.495459 30 C 5.864676 8.201587 7.933836 12.642360 9.045035 31 C 4.513857 6.829841 6.574511 11.406908 7.713147 32 H 6.755929 7.922120 7.025834 8.792075 7.098702 33 H 5.677229 7.564803 7.155648 11.189733 8.006912 34 H 2.414118 4.133192 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862469 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648545 6.840816 42 H 7.644918 10.048518 9.604234 13.825682 10.568112 43 H 6.509879 8.765169 8.638858 13.542564 9.826035 44 H 3.360269 5.081037 4.953761 9.799818 6.063670 45 H 2.558332 3.871798 3.485468 8.044571 4.414994 46 H 2.756293 4.798088 4.169254 8.518661 5.050780 47 H 2.703064 4.532838 4.421248 9.433385 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968315 9.000096 8.949856 7.850091 6.650121 27 C 8.627751 9.521521 9.269804 8.058639 6.990211 28 C 10.014051 10.905865 10.628788 9.396878 8.355504 29 C 10.780570 11.773512 11.623185 10.445103 9.320357 30 C 10.267466 11.363727 11.377371 10.291977 9.074167 31 C 8.911807 10.034682 10.111073 9.076994 7.824282 32 H 7.857759 8.289002 8.012319 7.262529 6.775615 33 H 9.011312 9.968470 10.027297 9.136160 8.088020 34 H 5.030851 5.921354 5.768619 4.661695 3.471566 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261492 5.278810 5.290275 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175352 8.952802 8.569355 7.307112 6.342392 42 H 11.859160 12.839657 12.659856 11.461980 10.360769 43 H 11.003044 12.152180 12.248667 11.208363 9.956998 44 H 7.009273 8.164467 8.485028 7.726634 6.497987 45 H 5.333813 6.431471 6.739754 6.042065 4.861272 46 H 6.415248 7.394213 7.256326 6.089868 4.862521 47 H 6.811410 7.960729 8.092713 7.110431 5.798613 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510033 5.415693 6.192597 6.978565 7.052517 33 H 3.027603 3.504096 3.871760 3.856792 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271858 8.290301 9.587220 10.018906 9.199185 37 H 8.272501 9.073954 10.447291 11.099692 10.461636 38 H 9.975710 10.540553 11.925865 12.764767 12.310680 39 H 8.076082 8.098265 9.380646 10.521393 10.511076 40 H 5.840840 6.068437 7.411620 8.423084 8.265744 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976414 4.906601 4.958907 4.029717 45 H 3.453155 4.465322 5.684105 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491668 5.258171 47 H 4.009354 4.749059 5.679861 6.002818 5.434002 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367513 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980530 4.932079 0.000000 35 H 2.821924 7.100082 4.716076 3.479358 0.000000 36 H 7.828974 8.726823 8.489364 5.173016 5.219205 37 H 9.082144 8.318464 9.186210 5.559777 6.815246 38 H 10.966872 9.037739 10.804998 6.943635 8.936748 39 H 9.374894 7.315600 9.416682 4.961797 8.060793 40 H 7.074124 6.428909 7.512075 2.703585 5.604223 41 H 3.371227 5.059701 4.087944 3.175956 4.531262 42 H 3.392060 7.736269 4.618906 6.934166 6.071241 43 H 2.137743 7.857259 3.943006 6.552919 4.572524 44 H 2.796422 5.163136 2.685932 3.641471 2.566122 45 H 4.096027 4.612436 3.793749 2.552435 3.055010 46 H 4.260371 7.308495 6.156623 2.616857 3.063773 47 H 4.433686 8.528815 6.746335 3.864069 2.517577 48 H 3.080085 7.765530 5.621139 3.718297 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304075 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992853 7.244899 5.378722 42 H 11.087038 12.184219 13.835384 11.496066 9.443885 43 H 9.714278 11.113979 13.068406 11.479267 9.188699 44 H 5.967046 7.011936 8.965513 8.253123 6.074410 45 H 4.770644 5.427628 7.243602 6.626999 4.574450 46 H 5.814310 6.861338 8.425341 6.309381 3.968379 47 H 5.432834 7.012117 8.900825 7.515788 5.117378 48 H 6.732154 8.111852 9.907824 8.018692 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955475 4.508712 0.000000 45 H 4.539957 7.164073 6.067123 1.773242 0.000000 46 H 3.523947 6.455651 6.093239 4.759040 4.400000 47 H 4.917065 6.926138 6.014924 4.912514 4.844433 48 H 3.562904 5.188876 4.586887 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970037602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426003299 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000013 -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 3.33D-15 for 990. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2566 458. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 990. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3117 1520. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000158 -0.000003065 -0.000001828 2 9 -0.000000490 -0.000001554 -0.000000966 3 9 0.000002194 0.000002693 0.000001280 4 8 0.000000649 0.000000851 0.000000210 5 7 -0.000002299 0.000000756 0.000000766 6 7 -0.000001992 0.000001249 0.000001342 7 7 -0.000002756 0.000001990 0.000001896 8 7 0.000000397 -0.000000941 -0.000000700 9 7 0.000000020 0.000001913 0.000001115 10 6 -0.000002758 0.000002532 0.000002022 11 6 -0.000002270 0.000001256 0.000001358 12 6 -0.000001461 -0.000000523 -0.000000008 13 6 0.000000212 -0.000000091 -0.000000117 14 6 0.000000747 -0.000001316 -0.000000948 15 6 0.000002299 -0.000001025 -0.000001073 16 6 0.000000286 -0.000001659 -0.000001210 17 6 -0.000000450 -0.000002541 -0.000001652 18 6 -0.000000042 -0.000001414 -0.000000756 19 6 0.000000304 0.000001224 0.000001012 20 6 0.000000014 -0.000000719 -0.000000387 21 6 -0.000000736 -0.000001077 -0.000000686 22 6 -0.000000653 -0.000000477 -0.000000165 23 6 -0.000000102 0.000000693 0.000000386 24 6 0.000000777 0.000001043 0.000000442 25 6 0.000000734 0.000000357 0.000000085 26 6 0.000000528 0.000000218 0.000000107 27 6 0.000001320 0.000001277 0.000000513 28 6 0.000001305 0.000001683 0.000000873 29 6 0.000001187 0.000000922 0.000000354 30 6 0.000000559 -0.000000182 -0.000000229 31 6 0.000000037 -0.000000405 -0.000000359 32 1 -0.000003029 0.000003032 0.000002498 33 1 -0.000002303 0.000000737 0.000000918 34 1 0.000000581 0.000000367 0.000000298 35 1 0.000000334 -0.000001964 -0.000001333 36 1 -0.000000643 -0.000003188 -0.000001919 37 1 -0.000001300 -0.000001933 -0.000000994 38 1 -0.000001237 -0.000000762 -0.000000231 39 1 0.000001369 0.000001862 0.000000962 40 1 0.000001315 0.000000688 0.000000155 41 1 0.000001462 0.000001874 0.000000938 42 1 0.000001374 0.000001221 0.000000549 43 1 0.000000161 -0.000000755 -0.000000504 44 1 -0.000001846 -0.000001009 -0.000000337 45 1 -0.000001703 -0.000000589 -0.000000010 46 1 0.000002728 -0.000000414 -0.000000795 47 1 0.000002726 -0.000001921 -0.000001761 48 1 0.000002609 -0.000000914 -0.000001114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003188 RMS 0.000001353 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 0.000000050 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 6.37D-12 DEPred=-1.14D-11 R=-5.56D-01 Trust test=-5.56D-01 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.89876964D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976484D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 -0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 -0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A59 2.09711 -0.00000 0.00000 0.00000 0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09289 A62 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A63 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A64 2.08247 -0.00000 0.00000 -0.00000 -0.00000 2.08247 A65 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A66 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A67 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A68 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 A69 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A70 2.08740 -0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A72 2.07060 -0.00000 0.00000 -0.00000 -0.00000 2.07060 A73 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A74 2.13564 0.00000 0.00000 0.00000 0.00000 2.13564 A75 2.06335 -0.00000 0.00000 -0.00000 -0.00000 2.06335 A76 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A77 2.11957 -0.00000 0.00000 0.00000 0.00000 2.11957 A78 2.08230 0.00000 0.00000 0.00000 0.00000 2.08230 A79 2.11936 -0.00000 0.00000 0.00000 0.00000 2.11936 A80 2.08153 -0.00000 0.00000 -0.00000 -0.00000 2.08153 A81 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A82 2.05433 -0.00000 0.00000 -0.00000 -0.00000 2.05433 A83 2.14549 -0.00000 0.00000 -0.00000 -0.00000 2.14549 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D2 3.14069 0.00000 0.00000 0.00001 0.00001 3.14069 D3 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D4 -3.10973 -0.00000 0.00000 0.00000 0.00000 -3.10973 D5 1.28137 -0.00000 0.00000 0.00000 0.00000 1.28137 D6 -0.82922 0.00000 0.00000 0.00000 0.00000 -0.82922 D7 -2.93627 -0.00000 0.00000 0.00000 0.00000 -2.93627 D8 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D9 3.06121 0.00000 0.00000 -0.00000 -0.00000 3.06120 D10 -0.01017 0.00000 0.00000 0.00000 0.00000 -0.01017 D11 3.13946 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3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000023 0.000004 NO Predicted change in Energy=-1.299913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995617 7.983399 6.705352 2 9 0 -2.015820 10.796381 2.824368 3 9 0 2.461929 9.478509 0.052756 4 8 0 1.049064 8.394231 4.505524 5 7 0 1.083577 11.158345 5.096594 6 7 0 2.107080 10.873413 5.928106 7 7 0 2.704406 12.485619 4.456991 8 7 0 -0.529294 7.361542 6.476197 9 7 0 3.815239 4.266414 11.913515 10 6 0 3.051364 11.696205 5.506302 11 6 0 1.457764 12.111907 4.225240 12 6 0 -0.144642 10.403711 5.144058 13 6 0 -0.084433 9.167515 4.203927 14 6 0 -1.387739 8.321463 4.371863 15 6 0 -1.376291 7.099201 3.446652 16 6 0 -1.519537 7.873709 5.799365 17 6 0 -2.201482 7.296361 8.061295 18 6 0 -0.888086 7.035865 7.764225 19 6 0 3.016496 4.738405 11.211701 20 6 0 0.111992 6.451372 8.664040 21 6 0 -0.089766 6.418194 10.052231 22 6 0 0.857436 5.854179 10.892031 23 6 0 2.034936 5.317644 10.349718 24 6 0 2.252398 5.352650 8.964996 25 6 0 1.295642 5.915963 8.134336 26 6 0 0.061842 9.644871 2.768036 27 6 0 1.202562 9.324518 2.032187 28 6 0 1.349025 9.801983 0.737679 29 6 0 0.392161 10.601100 0.127940 30 6 0 -0.751288 10.927086 0.851525 31 6 0 -0.895470 10.448473 2.144774 32 1 0 4.023668 11.731618 5.978882 33 1 0 0.798709 12.498516 3.461031 34 1 0 0.851651 7.943407 5.351503 35 1 0 -2.242821 8.955940 4.124737 36 1 0 -2.739594 7.103878 8.978930 37 1 0 -0.985762 6.852637 10.484254 38 1 0 0.697635 5.833830 11.965118 39 1 0 3.164646 4.936608 8.549743 40 1 0 1.455224 5.938295 7.061677 41 1 0 1.971932 8.707475 2.479595 42 1 0 0.541111 10.957485 -0.885608 43 1 0 -1.532111 11.548533 0.425907 44 1 0 -0.974368 11.057401 4.872957 45 1 0 -0.277737 10.078343 6.177004 46 1 0 -0.497664 6.482879 3.650291 47 1 0 -2.273071 6.493702 3.600654 48 1 0 -1.346251 7.412240 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892331 0.000000 3 F 8.733682 5.428523 0.000000 4 O 4.622497 4.241477 4.795726 0.000000 5 N 5.413706 3.860089 5.491995 2.826815 0.000000 6 N 5.915556 5.161146 6.049083 3.047865 1.349132 7 N 7.603643 5.272525 5.338427 4.413839 2.190396 8 N 2.553814 5.229123 7.395239 2.727859 4.349756 9 N 9.344982 12.619600 13.025935 8.920142 10.071301 10 C 7.196431 5.803344 5.916652 3.989209 2.080706 11 C 6.559583 3.969740 5.035152 3.750561 1.344824 12 C 4.052605 3.006070 5.794098 2.422947 1.442306 13 C 4.016746 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985707 5.900287 2.441551 3.831519 15 C 3.744749 3.803337 5.649033 2.946296 5.024929 16 C 1.735412 4.199871 7.172933 2.922787 4.249580 17 C 1.715008 6.301588 9.520813 4.941142 5.873329 18 C 2.541795 6.309949 8.755334 4.027015 5.291366 19 C 8.184294 11.505244 12.136647 7.887247 9.074489 20 C 3.980050 7.583433 9.425496 4.684662 5.985503 21 C 4.700578 8.667191 10.764115 5.997301 6.957306 22 C 6.075185 9.887777 11.541232 6.875759 7.859542 23 C 6.759742 10.151654 11.114070 6.677720 7.912913 24 C 6.290349 9.249822 9.823169 5.530472 7.073668 25 C 4.973046 7.935995 8.908642 4.401238 6.062625 26 C 5.254617 2.376096 3.627787 2.357450 2.959177 27 C 6.423533 3.626557 2.351142 2.646958 3.573187 28 C 7.602387 4.082313 1.346221 4.033410 4.572780 29 C 7.848041 3.620391 2.355802 4.946214 5.047386 30 C 6.926009 2.346963 3.614024 4.796700 4.630424 31 C 5.593396 1.355755 4.073021 3.684327 3.624057 32 H 7.990448 6.877575 6.529510 4.707144 3.122693 33 H 6.731182 3.350250 4.847998 4.242499 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233357 35 H 2.858690 2.264887 6.244100 3.361105 4.106095 36 H 2.451175 7.213671 10.600533 6.002525 6.791750 37 H 4.426989 8.676864 11.295925 6.500942 7.200567 38 H 6.776865 10.749096 12.581764 7.894600 8.699197 39 H 7.115726 9.692991 9.660303 5.725954 7.413845 40 H 4.911151 7.321470 7.916536 3.567984 5.590044 41 H 6.561848 4.514926 2.593094 2.248153 3.693863 42 H 8.886862 4.508634 2.599507 5.991042 6.010105 43 H 7.367731 2.559750 4.514045 5.766746 5.367438 44 H 4.110061 2.312892 6.126612 3.364782 2.072520 45 H 3.472004 3.844045 6.735873 2.718545 2.046184 46 H 4.221934 4.646853 5.538524 2.603278 5.143160 47 H 3.518582 4.379708 6.626981 3.932859 5.938334 48 H 4.645941 3.475777 4.927487 3.337078 5.216348 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425394 6.386719 0.000000 9 N 9.077189 11.152983 7.617034 0.000000 10 C 1.321581 1.358163 5.705358 9.840613 0.000000 11 C 2.203458 1.321926 5.619713 11.234723 2.086501 12 C 2.430145 3.594924 3.343253 9.958544 3.466441 13 C 3.268886 4.341830 2.936435 9.933075 4.233636 14 C 4.598706 5.838930 2.467103 10.019526 5.690471 15 C 5.704048 6.832744 3.156639 10.327847 6.706618 16 C 4.708201 6.396357 1.304223 8.880047 5.965777 17 C 5.992454 7.999197 2.304994 7.760226 7.312934 18 C 5.202800 7.317351 1.376159 6.856218 6.506631 19 C 8.147499 10.283134 6.471358 1.163318 8.997988 20 C 5.569574 7.799488 2.454855 5.389542 6.791133 21 C 6.456277 8.713653 3.724394 4.831521 7.641306 22 C 7.169022 9.423218 4.867726 3.508992 8.243098 23 C 7.100875 9.303348 5.075132 2.592301 8.073280 24 C 6.302590 8.450188 4.238818 3.509436 7.269223 25 C 5.486547 7.659495 2.858237 4.832346 6.587892 26 C 3.959590 4.231497 4.394711 11.254135 4.543490 27 C 4.288987 4.257672 5.157696 11.403996 4.594827 28 C 5.353796 4.782494 6.512636 12.713144 5.406088 29 C 6.054505 5.257241 7.186389 13.811064 6.098966 30 C 5.826218 5.231657 6.663281 13.696180 6.059591 31 C 4.848658 4.738716 5.331459 12.483466 5.332373 32 H 2.100572 2.150609 6.330431 9.539003 1.081648 33 H 3.230984 2.150299 6.102731 12.178318 3.146631 34 H 3.239368 4.986437 1.873637 8.084746 4.352722 35 H 5.084337 6.086386 3.317777 10.925054 6.119327 36 H 6.856177 8.890906 3.348953 7.721970 8.166014 37 H 6.818416 9.037462 4.065940 5.637459 8.033588 38 H 7.989333 10.229634 5.828166 3.489829 9.034588 39 H 6.575491 8.599419 4.881096 3.491045 7.414008 40 H 5.105417 7.156277 2.511321 5.648468 6.174170 41 H 4.074528 4.326776 4.903111 10.588657 4.388466 42 H 6.991854 5.963087 8.262732 14.809047 6.906778 43 H 6.631266 5.922487 7.425802 14.614669 6.844009 44 H 3.262287 3.968151 4.053127 10.891615 4.125010 45 H 2.526151 4.200786 2.744778 9.134469 3.761679 46 H 5.590162 6.851052 2.959526 9.580956 6.574126 47 H 6.616995 7.836560 3.473132 10.541916 7.684213 48 H 6.029465 6.810228 4.157804 11.271591 6.880550 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323894 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810790 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953079 2.505770 1.501871 2.481056 17 C 7.162044 4.732493 4.781464 3.914705 4.691987 18 C 6.617675 4.331325 4.226762 3.662040 4.345549 19 C 10.276615 8.882836 8.851084 8.889262 9.228539 20 C 7.318176 5.298784 5.225765 4.916219 5.464046 21 C 8.292589 6.322777 6.462310 6.129742 6.764066 22 C 9.163277 7.398756 7.523034 7.323994 7.872311 23 C 9.165389 7.597205 7.555394 7.514811 7.903337 24 C 8.293629 6.771896 6.533127 6.569727 6.831541 25 C 7.327826 5.581761 5.284441 5.209910 5.523917 26 C 3.187210 2.502790 1.520213 2.534750 3.001530 27 C 3.555860 3.558561 2.529320 3.631785 3.688256 28 C 4.184573 4.691406 3.804238 4.784257 4.697969 29 C 4.495099 5.048620 4.346950 5.135725 5.138538 30 C 4.203054 4.366667 3.844397 4.425734 4.666692 31 C 3.554302 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453659 5.157673 6.595073 7.551890 33 H 1.080665 2.847929 3.525252 4.801868 5.820948 34 H 4.360302 2.662467 1.921360 2.473356 3.050388 35 H 4.864623 2.745435 2.170178 1.093068 2.158276 36 H 8.080577 5.685852 5.840302 4.953290 5.697781 37 H 8.532642 6.468021 6.753781 6.299234 7.052740 38 H 9.994886 8.253490 8.482993 8.258003 8.858137 39 H 8.549835 7.241498 6.880640 7.045291 7.165086 40 H 6.794031 5.116324 4.578770 4.582251 4.736411 41 H 3.860285 3.802166 2.722791 3.875187 3.838273 42 H 5.319184 6.093751 5.431267 6.189514 6.109932 43 H 4.867409 5.049419 4.694513 5.099548 5.380124 44 H 2.728880 1.090528 2.193457 2.811996 4.226492 45 H 3.310095 1.091126 2.181745 2.752683 4.187712 46 H 5.986669 4.210568 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233667 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032219 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942847 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217453 5.715871 10.202885 6.705506 27 C 4.868912 7.214643 6.516518 10.420474 7.309294 28 C 6.129238 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976993 8.524247 12.810468 9.495459 30 C 5.864677 8.201586 7.933836 12.642358 9.045035 31 C 4.513857 6.829839 6.574511 11.406907 7.713146 32 H 6.755947 7.922149 7.025872 8.792146 7.098752 33 H 5.677228 7.564786 7.155650 11.189763 8.006924 34 H 2.414120 4.133191 3.109911 7.021432 3.707582 35 H 2.121024 4.272282 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824488 2.746925 2.727942 4.584455 2.163159 38 H 6.862468 5.077767 4.648322 2.672958 3.409025 39 H 6.175169 5.882376 4.631258 2.673435 3.409732 40 H 3.766758 4.026795 2.681293 4.593474 2.152925 41 H 4.889417 7.110837 6.237091 9.648540 6.840814 42 H 7.644921 10.048518 9.604235 13.825678 10.568111 43 H 6.509880 8.765168 8.638858 13.542564 9.826034 44 H 3.360258 5.081016 4.953749 9.799815 6.063661 45 H 2.558338 3.871792 3.485466 8.044569 4.414992 46 H 2.756293 4.798094 4.169254 8.518652 5.050777 47 H 2.703065 4.532847 4.421250 9.433378 5.597159 48 H 3.435157 5.726940 5.397136 10.189862 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968307 9.000089 8.949854 7.850096 6.650127 27 C 8.627742 9.521512 9.269801 8.058643 6.990217 28 C 10.014041 10.905855 10.628785 9.396882 8.355510 29 C 10.780562 11.773504 11.623182 10.445108 9.320363 30 C 10.267459 11.363720 11.377370 10.291981 9.074173 31 C 8.911800 10.034676 10.111073 9.077000 7.824288 32 H 7.857797 8.289050 8.012386 7.262610 6.775688 33 H 9.011305 9.968471 10.027322 9.136205 8.088061 34 H 5.030843 5.921347 5.768617 4.661700 3.471573 35 H 6.797866 8.064042 8.383722 7.524547 6.151347 36 H 2.940022 4.261493 5.278809 5.290272 4.290409 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150553 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175342 8.952792 8.569350 7.307116 6.342398 42 H 11.859152 12.839648 12.659853 11.461984 10.360775 43 H 11.003038 12.152175 12.248666 11.208368 9.957003 44 H 7.009253 8.164452 8.485024 7.726641 6.497994 45 H 5.333798 6.431458 6.739751 6.042074 4.861284 46 H 6.415248 7.394211 7.256319 6.089857 4.862510 47 H 6.811415 7.960731 8.092707 7.110418 5.798601 48 H 7.818390 8.910807 8.889410 7.764955 6.488746 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382791 2.726834 2.397688 1.386489 32 H 5.510001 5.415641 6.192529 6.978498 7.052465 33 H 3.027624 3.504133 3.871793 3.856807 3.417807 34 H 3.192660 3.612266 4.998905 5.878782 5.632190 35 H 2.761655 4.047874 5.008923 5.062022 4.101708 36 H 7.271856 8.290300 9.587220 10.018906 9.199184 37 H 8.272488 9.073940 10.447276 11.099679 10.461624 38 H 9.975699 10.540539 11.925851 12.764755 12.310670 39 H 8.076092 8.098275 9.380655 10.521402 10.511086 40 H 5.840853 6.068452 7.411634 8.423097 8.265756 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976415 4.906603 4.958911 4.029722 45 H 3.453155 4.465316 5.684100 6.108455 5.413441 46 H 3.330107 3.685640 4.786441 5.491674 5.258173 47 H 4.009356 4.749067 5.679870 6.002826 5.434006 48 H 2.665144 3.207548 3.967101 4.283931 3.886534 31 32 33 34 35 31 C 0.000000 32 H 6.367477 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980546 4.932110 0.000000 35 H 2.821926 7.100079 4.716063 3.479359 0.000000 36 H 7.828971 8.726853 8.489341 5.173014 5.219205 37 H 9.082132 8.318486 9.186182 5.559766 6.815243 38 H 10.966863 9.037777 10.804987 6.943626 8.936746 39 H 9.374904 7.315696 9.416746 4.961806 8.060795 40 H 7.074136 6.428992 7.512134 2.703603 5.604225 41 H 3.371227 5.059651 4.087989 3.175954 4.531266 42 H 3.392061 7.736195 4.618918 6.934166 6.071246 43 H 2.137743 7.857209 3.942989 6.552920 4.572526 44 H 2.796427 5.163139 2.685917 3.641471 2.566114 45 H 4.096032 4.612446 3.793743 2.552435 3.055020 46 H 4.260372 7.308491 6.156645 2.616852 3.063772 47 H 4.433687 8.528813 6.746341 3.864066 2.517577 48 H 3.080086 7.765512 5.621152 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324876 0.000000 38 H 4.727038 2.462672 0.000000 39 H 6.304071 4.963808 4.307660 0.000000 40 H 4.757199 4.302147 4.962720 2.477870 0.000000 41 H 8.186046 8.732865 9.992838 7.244909 5.378738 42 H 11.087038 12.184206 13.835371 11.496075 9.443898 43 H 9.714276 11.113967 13.068396 11.479276 9.188710 44 H 5.967024 7.011905 8.965491 8.253138 6.074426 45 H 4.770636 5.427603 7.243583 6.627015 4.574472 46 H 5.814317 6.861342 8.425340 6.309366 3.968362 47 H 5.432845 7.012128 8.900830 7.515769 5.117357 48 H 6.732160 8.111853 9.907823 8.018681 5.635092 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955480 4.508718 0.000000 45 H 4.539948 7.164070 6.067127 1.773242 0.000000 46 H 3.523955 6.455658 6.093240 4.759034 4.400001 47 H 4.917073 6.926148 6.014928 4.912507 4.844439 48 H 3.562912 5.188885 4.586889 4.420656 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327420 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8971057436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8427022710 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000013 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2780. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2499 512. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000282 -0.000002988 -0.000001967 2 9 -0.000000498 -0.000001557 -0.000000829 3 9 0.000002059 0.000002701 0.000001354 4 8 0.000000618 0.000000669 0.000000536 5 7 -0.000001802 0.000000633 0.000000908 6 7 -0.000002479 0.000001593 0.000001399 7 7 -0.000002888 0.000002337 0.000002019 8 7 0.000000488 -0.000000864 -0.000000616 9 7 0.000000150 0.000001866 0.000001237 10 6 -0.000002659 0.000002076 0.000001942 11 6 -0.000002424 0.000001080 0.000001029 12 6 -0.000001389 -0.000000185 0.000000107 13 6 0.000000052 -0.000000211 -0.000000118 14 6 0.000000784 -0.000001233 -0.000001001 15 6 0.000002300 -0.000001218 -0.000001265 16 6 0.000000429 -0.000001588 -0.000001025 17 6 -0.000000281 -0.000002620 -0.000001517 18 6 0.000000048 -0.000001423 -0.000001055 19 6 -0.000000020 0.000001343 0.000000761 20 6 0.000000017 -0.000000718 -0.000000541 21 6 -0.000000682 -0.000001163 -0.000000506 22 6 -0.000000804 -0.000000399 -0.000000121 23 6 0.000000158 0.000000606 0.000000341 24 6 0.000000797 0.000001048 0.000000520 25 6 0.000000744 0.000000403 0.000000109 26 6 0.000000495 0.000000210 -0.000000036 27 6 0.000001052 0.000001326 0.000000694 28 6 0.000001672 0.000001601 0.000000637 29 6 0.000001088 0.000000936 0.000000404 30 6 0.000000380 -0.000000132 -0.000000159 31 6 0.000000308 -0.000000579 -0.000000349 32 1 -0.000002975 0.000003041 0.000002578 33 1 -0.000002263 0.000000708 0.000000903 34 1 0.000000518 0.000000548 0.000000067 35 1 0.000000386 -0.000001959 -0.000001325 36 1 -0.000000780 -0.000003181 -0.000001898 37 1 -0.000001323 -0.000001971 -0.000000989 38 1 -0.000001263 -0.000000783 -0.000000249 39 1 0.000001366 0.000001901 0.000000938 40 1 0.000001332 0.000000675 0.000000215 41 1 0.000001467 0.000001886 0.000000905 42 1 0.000001402 0.000001228 0.000000480 43 1 0.000000187 -0.000000742 -0.000000523 44 1 -0.000001809 -0.000001013 -0.000000245 45 1 -0.000001708 -0.000000692 -0.000000141 46 1 0.000002699 -0.000000398 -0.000000784 47 1 0.000002736 -0.000001878 -0.000001744 48 1 0.000002601 -0.000000919 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003181 RMS 0.000001354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000049 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= -1.73D-11 DEPred=-1.30D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-3.98514239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976512D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 -0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.360363D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983389 6.705346 2 9 0 -2.015821 10.796392 2.824373 3 9 0 2.461905 9.478492 0.052736 4 8 0 1.049062 8.394236 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107067 10.873409 5.928143 7 7 0 2.704443 12.485586 4.457016 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815247 4.266436 11.913518 10 6 0 3.051368 11.696184 5.506347 11 6 0 1.457802 12.111880 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084436 9.167519 4.203922 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446649 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201484 7.296351 8.061288 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211703 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089775 6.418178 10.052226 22 6 0 0.857428 5.854167 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252416 5.352685 8.964999 25 6 0 1.295658 5.915993 8.134337 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202550 9.324513 2.032176 28 6 0 1.349008 9.801974 0.737666 29 6 0 0.392143 10.601094 0.127930 30 6 0 -0.751300 10.927087 0.851521 31 6 0 -0.895476 10.448478 2.144772 32 1 0 4.023661 11.731596 5.978950 33 1 0 0.798769 12.498482 3.461009 34 1 0 0.851650 7.943414 5.351499 35 1 0 -2.242823 8.955947 4.124738 36 1 0 -2.739598 7.103862 8.978921 37 1 0 -0.985782 6.852600 10.484247 38 1 0 0.697618 5.833801 11.965113 39 1 0 3.164674 4.936662 8.549747 40 1 0 1.455249 5.938341 7.061680 41 1 0 1.971919 8.707467 2.479581 42 1 0 0.541089 10.957475 -0.885620 43 1 0 -1.532122 11.548537 0.425907 44 1 0 -0.974360 11.057414 4.872949 45 1 0 -0.277747 10.078347 6.176999 46 1 0 -0.497671 6.482884 3.650286 47 1 0 -2.273078 6.493710 3.600654 48 1 0 -1.346260 7.412246 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892336 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622498 4.241476 4.795728 0.000000 5 N 5.413712 3.860098 5.492015 2.826805 0.000000 6 N 5.915545 5.161155 6.049141 3.047874 1.349132 7 N 7.603649 5.272551 5.338456 4.413817 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349740 9 N 9.344982 12.619597 13.025944 8.920144 10.071277 10 C 7.196423 5.803363 5.916713 3.989204 2.080706 11 C 6.559598 3.969760 5.035151 3.750533 1.344824 12 C 4.052616 3.006065 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900281 2.441551 3.831518 15 C 3.744741 3.803340 5.649022 2.946299 5.024929 16 C 1.735412 4.199871 7.172929 2.922786 4.249574 17 C 1.715008 6.301590 9.520811 4.941144 5.873328 18 C 2.541795 6.309949 8.755333 4.027015 5.291356 19 C 8.184294 11.505241 12.136654 7.887249 9.074466 20 C 3.980050 7.583431 9.425497 4.684663 5.985487 21 C 4.700577 8.667195 10.764125 5.997309 6.957305 22 C 6.075184 9.887780 11.541244 6.875766 7.859537 23 C 6.759742 10.151651 11.114075 6.677721 7.912891 24 C 6.290350 9.249815 9.823166 5.530466 7.073630 25 C 4.973048 7.935988 8.908637 4.401229 6.062588 26 C 5.254619 2.376095 3.627787 2.357451 2.959188 27 C 6.423532 3.626557 2.351142 2.646960 3.573202 28 C 7.602385 4.082314 1.346221 4.033412 4.572800 29 C 7.848039 3.620392 2.355802 4.946215 5.047407 30 C 6.926009 2.346963 3.614025 4.796701 4.630442 31 C 5.593398 1.355755 4.073021 3.684327 3.624071 32 H 7.990433 6.877595 6.529592 4.707145 3.122692 33 H 6.731209 3.350274 4.847957 4.242462 2.133606 34 H 4.078723 4.769511 5.746849 0.978721 3.233341 35 H 2.858691 2.264888 6.244095 3.361104 4.106098 36 H 2.451174 7.213674 10.600532 6.002527 6.791752 37 H 4.426988 8.676874 11.295940 6.500955 7.200581 38 H 6.776863 10.749102 12.581780 7.894611 8.699201 39 H 7.115727 9.692980 9.660295 5.725942 7.413796 40 H 4.911154 7.321459 7.916522 3.567964 5.589993 41 H 6.561846 4.514926 2.593094 2.248156 3.693873 42 H 8.886859 4.508634 2.599507 5.991044 6.010127 43 H 7.367732 2.559751 4.514045 5.766747 5.367456 44 H 4.110085 2.312885 6.126611 3.364782 2.072522 45 H 3.472007 3.844033 6.735882 2.718547 2.046182 46 H 4.221926 4.646855 5.538513 2.603281 5.143157 47 H 3.518569 4.379710 6.626968 3.932861 5.938333 48 H 4.645934 3.475781 4.927473 3.337081 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425369 6.386693 0.000000 9 N 9.077152 11.152925 7.617036 0.000000 10 C 1.321581 1.358163 5.705329 9.840555 0.000000 11 C 2.203459 1.321926 5.619694 11.234685 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268896 4.341827 2.936434 9.933076 4.233642 14 C 4.598706 5.838929 2.467103 10.019529 5.690470 15 C 5.704055 6.832742 3.156643 10.327855 6.706622 16 C 4.708186 6.396348 1.304223 8.880048 5.965762 17 C 5.992434 7.999191 2.304994 7.760226 7.312914 18 C 5.202774 7.317329 1.376159 6.856218 6.506601 19 C 8.147462 10.283079 6.471359 1.163318 8.997931 20 C 5.569542 7.799454 2.454855 5.389543 6.791092 21 C 6.456257 8.713637 3.724396 4.831521 7.641279 22 C 7.168998 9.423192 4.867727 3.508992 8.243063 23 C 7.100838 9.303298 5.075133 2.592301 8.073225 24 C 6.302540 8.450119 4.238818 3.509437 7.269152 25 C 5.486497 7.659433 2.858236 4.832347 6.587827 26 C 3.959619 4.231511 4.394710 11.254138 4.543518 27 C 4.289031 4.257688 5.157694 11.404002 4.594868 28 C 5.353848 4.782525 6.512634 12.713151 5.406144 29 C 6.054551 5.257283 7.186386 13.811068 6.099022 30 C 5.826254 5.231698 6.663280 13.696182 6.059637 31 C 4.848683 4.738744 5.331457 12.483467 5.332404 32 H 2.100572 2.150610 6.330397 9.538928 1.081648 33 H 3.230984 2.150300 6.102717 12.178285 3.146632 34 H 3.239361 4.986408 1.873634 8.084749 4.352703 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856157 8.890903 3.348953 7.721971 8.165995 37 H 6.818409 9.037466 4.065943 5.637458 8.033578 38 H 7.989318 10.229619 5.828168 3.489828 9.034563 39 H 6.575432 8.599332 4.881095 3.491046 7.413923 40 H 5.105357 7.156198 2.511319 5.648468 6.174093 41 H 4.074574 4.326779 4.903109 10.588664 4.388503 42 H 6.991904 5.963135 8.262730 14.809053 6.906839 43 H 6.631297 5.922532 7.425801 14.614670 6.844053 44 H 3.262281 3.968156 4.053133 10.891617 4.125010 45 H 2.526141 4.200784 2.744772 9.134471 3.761672 46 H 5.590170 6.851042 2.959531 9.580966 6.574127 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029480 6.810233 4.157808 11.271599 6.880564 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732502 4.781468 3.914705 4.691982 18 C 6.617665 4.331328 4.226764 3.662040 4.345549 19 C 10.276579 8.882834 8.851085 8.889264 9.228545 20 C 7.318156 5.298785 5.225766 4.916220 5.464049 21 C 8.292587 6.322790 6.462319 6.129745 6.764066 22 C 9.163267 7.398766 7.523042 7.323996 7.872313 23 C 9.165357 7.597204 7.555395 7.514812 7.903343 24 C 8.293577 6.771884 6.533122 6.569728 6.831550 25 C 7.327778 5.581748 5.284434 5.209910 5.523926 26 C 3.187209 2.502791 1.520213 2.534748 3.001528 27 C 3.555854 3.558566 2.529320 3.631781 3.688249 28 C 4.184577 4.691411 3.804238 4.784252 4.697961 29 C 4.495115 5.048623 4.346950 5.135721 5.138530 30 C 4.203076 4.366668 3.844396 4.425732 4.666689 31 C 3.554318 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595073 7.551897 33 H 1.080665 2.847931 3.525235 4.801866 5.820936 34 H 4.360273 2.662464 1.921359 2.473355 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080587 5.685863 5.840306 4.953290 5.697774 37 H 8.532660 6.468044 6.753795 6.299238 7.052737 38 H 9.994887 8.253506 8.483004 8.258007 8.858137 39 H 8.549767 7.241477 6.880629 7.045291 7.165098 40 H 6.793966 5.116299 4.578756 4.582250 4.736424 41 H 3.860268 3.802171 2.722792 3.875182 3.838265 42 H 5.319202 6.093754 5.431267 6.189509 6.109923 43 H 4.867437 5.049419 4.694512 5.099547 5.380122 44 H 2.728889 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986655 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760415 2.481901 3.717278 1.402952 26 C 3.850549 6.217455 5.715872 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420478 7.309295 28 C 6.129235 8.515843 7.875813 11.752683 8.693909 29 C 6.577102 8.976993 8.524247 12.810472 9.495459 30 C 5.864676 8.201587 7.933835 12.642360 9.045035 31 C 4.513857 6.829841 6.574511 11.406908 7.713147 32 H 6.755928 7.922119 7.025833 8.792073 7.098700 33 H 5.677229 7.564804 7.155648 11.189733 8.006912 34 H 2.414118 4.133192 3.109911 7.021435 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862469 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648546 6.840816 42 H 7.644918 10.048518 9.604234 13.825683 10.568112 43 H 6.509879 8.765169 8.638858 13.542564 9.826034 44 H 3.360270 5.081037 4.953762 9.799818 6.063670 45 H 2.558332 3.871798 3.485468 8.044571 4.414994 46 H 2.756293 4.798088 4.169254 8.518661 5.050780 47 H 2.703064 4.532838 4.421248 9.433385 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968316 9.000097 8.949856 7.850091 6.650121 27 C 8.627751 9.521522 9.269804 8.058639 6.990211 28 C 10.014051 10.905865 10.628789 9.396879 8.355504 29 C 10.780570 11.773512 11.623185 10.445103 9.320357 30 C 10.267466 11.363727 11.377372 10.291977 9.074167 31 C 8.911807 10.034682 10.111073 9.076994 7.824282 32 H 7.857757 8.289001 8.012317 7.262527 6.775613 33 H 9.011312 9.968470 10.027296 9.136159 8.088019 34 H 5.030851 5.921354 5.768619 4.661695 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261491 5.278810 5.290275 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175353 8.952802 8.569355 7.307112 6.342392 42 H 11.859160 12.839657 12.659856 11.461980 10.360769 43 H 11.003044 12.152180 12.248667 11.208363 9.956998 44 H 7.009274 8.164467 8.485028 7.726634 6.497987 45 H 5.333813 6.431471 6.739754 6.042065 4.861272 46 H 6.415248 7.394214 7.256326 6.089868 4.862521 47 H 6.811410 7.960729 8.092713 7.110431 5.798614 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510034 5.415695 6.192599 6.978567 7.052519 33 H 3.027602 3.504095 3.871759 3.856792 3.417809 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271858 8.290301 9.587220 10.018905 9.199185 37 H 8.272502 9.073955 10.447291 11.099693 10.461636 38 H 9.975711 10.540553 11.925866 12.764767 12.310680 39 H 8.076082 8.098265 9.380646 10.521393 10.511076 40 H 5.840840 6.068437 7.411620 8.423084 8.265744 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738550 3.976414 4.906601 4.958907 4.029717 45 H 3.453155 4.465322 5.684106 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491668 5.258171 47 H 4.009353 4.749059 5.679861 6.002817 5.434002 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367514 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980530 4.932078 0.000000 35 H 2.821924 7.100082 4.716076 3.479357 0.000000 36 H 7.828974 8.726822 8.489365 5.173016 5.219204 37 H 9.082144 8.318463 9.186211 5.559778 6.815246 38 H 10.966872 9.037737 10.804998 6.943635 8.936748 39 H 9.374894 7.315599 9.416681 4.961797 8.060793 40 H 7.074124 6.428908 7.512074 2.703585 5.604223 41 H 3.371227 5.059703 4.087943 3.175956 4.531262 42 H 3.392060 7.736271 4.618905 6.934167 6.071241 43 H 2.137743 7.857260 3.943006 6.552919 4.572524 44 H 2.796422 5.163136 2.685933 3.641471 2.566122 45 H 4.096027 4.612436 3.793750 2.552435 3.055009 46 H 4.260371 7.308496 6.156623 2.616857 3.063773 47 H 4.433686 8.528815 6.746335 3.864069 2.517577 48 H 3.080085 7.765531 5.621139 3.718297 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304076 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992853 7.244899 5.378722 42 H 11.087038 12.184219 13.835384 11.496066 9.443885 43 H 9.714277 11.113979 13.068406 11.479267 9.188699 44 H 5.967047 7.011936 8.965513 8.253123 6.074410 45 H 4.770644 5.427628 7.243602 6.626999 4.574450 46 H 5.814310 6.861338 8.425341 6.309381 3.968379 47 H 5.432834 7.012117 8.900825 7.515788 5.117378 48 H 6.732154 8.111852 9.907824 8.018693 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955475 4.508712 0.000000 45 H 4.539957 7.164073 6.067123 1.773242 0.000000 46 H 3.523946 6.455651 6.093239 4.759040 4.400000 47 H 4.917065 6.926138 6.014924 4.912514 4.844432 48 H 3.562903 5.188875 4.586887 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969912075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425877781 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000014 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3481. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2400 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3527. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3323 637. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000199 -0.000003052 -0.000001860 2 9 -0.000000474 -0.000001552 -0.000000984 3 9 0.000002215 0.000002686 0.000001261 4 8 0.000000619 0.000000869 0.000000207 5 7 -0.000002157 0.000000860 0.000000719 6 7 -0.000002033 0.000001282 0.000001278 7 7 -0.000002806 0.000002111 0.000001695 8 7 0.000000308 -0.000000926 -0.000000672 9 7 0.000000052 0.000001892 0.000001144 10 6 -0.000002795 0.000002345 0.000002253 11 6 -0.000002408 0.000001148 0.000001411 12 6 -0.000001426 -0.000000509 0.000000004 13 6 0.000000215 -0.000000069 -0.000000145 14 6 0.000000735 -0.000001311 -0.000000939 15 6 0.000002306 -0.000001013 -0.000001067 16 6 0.000000365 -0.000001692 -0.000001185 17 6 -0.000000436 -0.000002552 -0.000001631 18 6 0.000000039 -0.000001413 -0.000000825 19 6 0.000000159 0.000001313 0.000000882 20 6 0.000000006 -0.000000718 -0.000000399 21 6 -0.000000728 -0.000001083 -0.000000678 22 6 -0.000000558 -0.000000526 -0.000000186 23 6 -0.000000057 0.000000667 0.000000444 24 6 0.000000760 0.000001047 0.000000520 25 6 0.000000744 0.000000351 0.000000094 26 6 0.000000541 0.000000218 0.000000104 27 6 0.000001282 0.000001283 0.000000544 28 6 0.000001292 0.000001673 0.000000903 29 6 0.000001197 0.000000928 0.000000325 30 6 0.000000537 -0.000000176 -0.000000210 31 6 0.000000060 -0.000000434 -0.000000326 32 1 -0.000002977 0.000003060 0.000002505 33 1 -0.000002251 0.000000728 0.000000943 34 1 0.000000595 0.000000364 0.000000295 35 1 0.000000338 -0.000001976 -0.000001331 36 1 -0.000000657 -0.000003197 -0.000001896 37 1 -0.000001318 -0.000001933 -0.000000993 38 1 -0.000001251 -0.000000763 -0.000000253 39 1 0.000001356 0.000001880 0.000000959 40 1 0.000001314 0.000000698 0.000000157 41 1 0.000001460 0.000001876 0.000000930 42 1 0.000001373 0.000001222 0.000000545 43 1 0.000000159 -0.000000751 -0.000000509 44 1 -0.000001841 -0.000001018 -0.000000331 45 1 -0.000001704 -0.000000576 -0.000000028 46 1 0.000002721 -0.000000412 -0.000000798 47 1 0.000002722 -0.000001929 -0.000001764 48 1 0.000002608 -0.000000920 -0.000001110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003197 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000044 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= 3.09D-11 DEPred=-1.36D-11 R=-2.27D+00 Trust test=-2.27D+00 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.55522790D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976483D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 -0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 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0.00000 0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.277294D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983396 6.705351 2 9 0 -2.015820 10.796385 2.824369 3 9 0 2.461923 9.478502 0.052751 4 8 0 1.049064 8.394233 4.505523 5 7 0 1.083580 11.158344 5.096596 6 7 0 2.107078 10.873413 5.928114 7 7 0 2.704416 12.485611 4.456995 8 7 0 -0.529294 7.361545 6.476197 9 7 0 3.815241 4.266420 11.913516 10 6 0 3.051365 11.696200 5.506311 11 6 0 1.457773 12.111900 4.225239 12 6 0 -0.144641 10.403713 5.144057 13 6 0 -0.084434 9.167516 4.203926 14 6 0 -1.387740 8.321465 4.371864 15 6 0 -1.376294 7.099203 3.446652 16 6 0 -1.519537 7.873710 5.799365 17 6 0 -2.201483 7.296357 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016497 4.738409 11.211702 20 6 0 0.111993 6.451373 8.664039 21 6 0 -0.089769 6.418187 10.052230 22 6 0 0.857433 5.854173 10.892030 23 6 0 2.034938 5.317647 10.349718 24 6 0 2.252404 5.352662 8.964997 25 6 0 1.295647 5.915973 8.134337 26 6 0 0.061841 9.644871 2.768035 27 6 0 1.202559 9.324516 2.032185 28 6 0 1.349020 9.801980 0.737676 29 6 0 0.392157 10.601097 0.127937 30 6 0 -0.751291 10.927086 0.851524 31 6 0 -0.895472 10.448475 2.144773 32 1 0 4.023667 11.731613 5.978897 33 1 0 0.798724 12.498507 3.461024 34 1 0 0.851651 7.943409 5.351502 35 1 0 -2.242822 8.955943 4.124738 36 1 0 -2.739595 7.103872 8.978927 37 1 0 -0.985769 6.852623 10.484252 38 1 0 0.697629 5.833817 11.965116 39 1 0 3.164656 4.936627 8.549744 40 1 0 1.455233 5.938311 7.061679 41 1 0 1.971928 8.707472 2.479592 42 1 0 0.541106 10.957481 -0.885611 43 1 0 -1.532113 11.548534 0.425907 44 1 0 -0.974366 11.057404 4.872956 45 1 0 -0.277738 10.078345 6.177003 46 1 0 -0.497667 6.482881 3.650290 47 1 0 -2.273074 6.493705 3.600655 48 1 0 -1.346255 7.412243 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892334 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622497 4.241477 4.795726 0.000000 5 N 5.413709 3.860091 5.492000 2.826813 0.000000 6 N 5.915556 5.161148 6.049098 3.047867 1.349132 7 N 7.603646 5.272531 5.338433 4.413833 2.190396 8 N 2.553814 5.229123 7.395238 2.727859 4.349752 9 N 9.344982 12.619600 13.025936 8.920142 10.071295 10 C 7.196431 5.803348 5.916667 3.989208 2.080706 11 C 6.559588 3.969744 5.035152 3.750554 1.344824 12 C 4.052609 3.006070 5.794100 2.422946 1.442306 13 C 4.016748 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744746 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199872 7.172932 2.922787 4.249579 17 C 1.715008 6.301590 9.520812 4.941143 5.873331 18 C 2.541795 6.309950 8.755333 4.027015 5.291365 19 C 8.184294 11.505244 12.136648 7.887248 9.074484 20 C 3.980050 7.583433 9.425496 4.684663 5.985500 21 C 4.700578 8.667194 10.764118 5.997304 6.957309 22 C 6.075185 9.887780 11.541235 6.875762 7.859544 23 C 6.759742 10.151654 11.114070 6.677720 7.912908 24 C 6.290349 9.249820 9.823166 5.530470 7.073657 25 C 4.973047 7.935993 8.908639 4.401235 6.062615 26 C 5.254618 2.376096 3.627787 2.357450 2.959180 27 C 6.423533 3.626557 2.351142 2.646958 3.573191 28 C 7.602386 4.082313 1.346221 4.033410 4.572785 29 C 7.848041 3.620391 2.355802 4.946214 5.047391 30 C 6.926010 2.346963 3.614024 4.796700 4.630428 31 C 5.593398 1.355755 4.073021 3.684327 3.624060 32 H 7.990447 6.877580 6.529530 4.707145 3.122693 33 H 6.731190 3.350255 4.847988 4.242489 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233353 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213674 10.600532 6.002526 6.791753 37 H 4.426989 8.676870 11.295930 6.500947 7.200575 38 H 6.776864 10.749099 12.581769 7.894604 8.699202 39 H 7.115726 9.692988 9.660298 5.725950 7.413830 40 H 4.911152 7.321467 7.916530 3.567976 5.590028 41 H 6.561847 4.514926 2.593094 2.248153 3.693866 42 H 8.886862 4.508634 2.599507 5.991042 6.010110 43 H 7.367732 2.559751 4.514045 5.766746 5.367442 44 H 4.110069 2.312891 6.126612 3.364782 2.072521 45 H 3.472007 3.844043 6.735876 2.718545 2.046183 46 H 4.221931 4.646853 5.538519 2.603279 5.143160 47 H 3.518577 4.379709 6.626977 3.932860 5.938334 48 H 4.645938 3.475777 4.927483 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425389 6.386713 0.000000 9 N 9.077181 11.152970 7.617035 0.000000 10 C 1.321581 1.358163 5.705351 9.840600 0.000000 11 C 2.203459 1.321926 5.619708 11.234714 2.086501 12 C 2.430144 3.594924 3.343253 9.958544 3.466441 13 C 3.268888 4.341829 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704050 6.832743 3.156640 10.327850 6.706619 16 C 4.708198 6.396356 1.304223 8.880048 5.965774 17 C 5.992452 7.999198 2.304994 7.760226 7.312932 18 C 5.202796 7.317347 1.376159 6.856218 6.506626 19 C 8.147491 10.283122 6.471358 1.163318 8.997975 20 C 5.569568 7.799481 2.454855 5.389542 6.791124 21 C 6.456276 8.713653 3.724395 4.831521 7.641304 22 C 7.169019 9.423215 4.867726 3.508992 8.243093 23 C 7.100867 9.303337 5.075132 2.592301 8.073268 24 C 6.302576 8.450169 4.238818 3.509436 7.269204 25 C 5.486533 7.659478 2.858236 4.832346 6.587874 26 C 3.959597 4.231500 4.394711 11.254136 4.543497 27 C 4.288998 4.257675 5.157695 11.403997 4.594837 28 C 5.353809 4.782500 6.512635 12.713145 5.406102 29 C 6.054516 5.257250 7.186388 13.811065 6.098979 30 C 5.826227 5.231666 6.663281 13.696180 6.059602 31 C 4.848664 4.738722 5.331459 12.483467 5.332380 32 H 2.100572 2.150610 6.330423 9.538986 1.081648 33 H 3.230984 2.150299 6.102727 12.178311 3.146632 34 H 3.239367 4.986429 1.873636 8.084747 4.352718 35 H 5.084337 6.086387 3.317777 10.925054 6.119328 36 H 6.856175 8.890908 3.348953 7.721970 8.166013 37 H 6.818420 9.037469 4.065941 5.637459 8.033591 38 H 7.989334 10.229635 5.828166 3.489829 9.034587 39 H 6.575473 8.599394 4.881095 3.491045 7.413984 40 H 5.105399 7.156253 2.511320 5.648467 6.174147 41 H 4.074539 4.326776 4.903110 10.588658 4.388475 42 H 6.991866 5.963098 8.262732 14.809048 6.906793 43 H 6.631273 5.922497 7.425802 14.614669 6.844019 44 H 3.262285 3.968152 4.053129 10.891616 4.125010 45 H 2.526149 4.200786 2.744777 9.134469 3.761677 46 H 5.590165 6.851049 2.959527 9.580959 6.574126 47 H 6.616995 7.836559 3.473133 10.541918 7.684213 48 H 6.029469 6.810229 4.157805 11.271593 6.880554 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413363 2.953080 2.505770 1.501871 2.481056 17 C 7.162047 4.732496 4.781466 3.914705 4.691985 18 C 6.617674 4.331326 4.226763 3.662040 4.345549 19 C 10.276607 8.882836 8.851084 8.889262 9.228541 20 C 7.318172 5.298785 5.225766 4.916219 5.464047 21 C 8.292591 6.322783 6.462314 6.129743 6.764066 22 C 9.163277 7.398760 7.523037 7.323995 7.872311 23 C 9.165382 7.597205 7.555395 7.514811 7.903339 24 C 8.293615 6.771892 6.533125 6.569727 6.831544 25 C 7.327813 5.581757 5.284438 5.209910 5.523920 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555859 3.558562 2.529320 3.631784 3.688254 28 C 4.184574 4.691408 3.804238 4.784255 4.697966 29 C 4.495103 5.048621 4.346950 5.135724 5.138535 30 C 4.203059 4.366668 3.844396 4.425734 4.666691 31 C 3.554305 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157675 6.595073 7.551892 33 H 1.080665 2.847929 3.525248 4.801867 5.820944 34 H 4.360295 2.662466 1.921360 2.473356 3.050390 35 H 4.864624 2.745434 2.170178 1.093068 2.158276 36 H 8.080581 5.685856 5.840304 4.953290 5.697779 37 H 8.532651 6.468030 6.753787 6.299236 7.052739 38 H 9.994891 8.253497 8.482997 8.258005 8.858137 39 H 8.549815 7.241490 6.880636 7.045291 7.165090 40 H 6.794011 5.116315 4.578765 4.582250 4.736415 41 H 3.860281 3.802167 2.722791 3.875185 3.838271 42 H 5.319188 6.093752 5.431267 6.189513 6.109929 43 H 4.867415 5.049420 4.694513 5.099548 5.380123 44 H 2.728882 1.090528 2.193458 2.811998 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187711 46 H 5.986665 4.210568 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769032 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217454 5.715872 10.202886 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752678 8.693908 29 C 6.577105 8.976994 8.524247 12.810469 9.495459 30 C 5.864677 8.201587 7.933836 12.642359 9.045035 31 C 4.513858 6.829840 6.574511 11.406908 7.713147 32 H 6.755943 7.922144 7.025864 8.792130 7.098741 33 H 5.677228 7.564792 7.155650 11.189756 8.006922 34 H 2.414120 4.133191 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746924 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409026 39 H 6.175169 5.882377 4.631258 2.673436 3.409732 40 H 3.766757 4.026796 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648540 6.840814 42 H 7.644920 10.048519 9.604235 13.825679 10.568111 43 H 6.509880 8.765169 8.638858 13.542564 9.826035 44 H 3.360261 5.081023 4.953753 9.799816 6.063664 45 H 2.558337 3.871795 3.485468 8.044569 4.414993 46 H 2.756293 4.798092 4.169254 8.518655 5.050778 47 H 2.703064 4.532843 4.421249 9.433380 5.597159 48 H 3.435157 5.726938 5.397136 10.189864 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968310 9.000092 8.949855 7.850094 6.650125 27 C 8.627745 9.521515 9.269801 8.058641 6.990214 28 C 10.014044 10.905858 10.628785 9.396880 8.355507 29 C 10.780565 11.773507 11.623183 10.445105 9.320361 30 C 10.267462 11.363723 11.377371 10.291979 9.074171 31 C 8.911804 10.034679 10.111073 9.076998 7.824286 32 H 7.857792 8.289042 8.012371 7.262589 6.775669 33 H 9.011310 9.968474 10.027316 9.136192 8.088049 34 H 5.030846 5.921350 5.768618 4.661698 3.471570 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261493 5.278810 5.290273 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175345 8.952795 8.569351 7.307113 6.342394 42 H 11.859155 12.839651 12.659853 11.461982 10.360772 43 H 11.003041 12.152177 12.248667 11.208366 9.957001 44 H 7.009260 8.164457 8.485025 7.726638 6.497991 45 H 5.333804 6.431463 6.739752 6.042070 4.861279 46 H 6.415248 7.394212 7.256321 6.089861 4.862514 47 H 6.811412 7.960730 8.092708 7.110422 5.798605 48 H 7.818390 8.910807 8.889412 7.764958 6.488749 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510009 5.415654 6.192546 6.978515 7.052478 33 H 3.027617 3.504124 3.871784 3.856803 3.417807 34 H 3.192660 3.612266 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008922 5.062022 4.101708 36 H 7.271857 8.290300 9.587220 10.018906 9.199185 37 H 8.272493 9.073945 10.447282 11.099685 10.461629 38 H 9.975704 10.540544 11.925856 12.764759 12.310674 39 H 8.076088 8.098271 9.380651 10.521398 10.511082 40 H 5.840848 6.068446 7.411628 8.423092 8.265751 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906603 4.958911 4.029722 45 H 3.453155 4.465317 5.684101 6.108456 5.413441 46 H 3.330105 3.685637 4.786438 5.491671 5.258172 47 H 4.009355 4.749064 5.679867 6.002824 5.434005 48 H 2.665144 3.207546 3.967098 4.283928 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367486 0.000000 33 H 2.967397 4.162700 0.000000 34 H 4.428420 4.980542 4.932102 0.000000 35 H 2.821926 7.100080 4.716066 3.479359 0.000000 36 H 7.828973 8.726849 8.489349 5.173015 5.219205 37 H 9.082137 8.318487 9.186194 5.559770 6.815244 38 H 10.966867 9.037774 10.804994 6.943629 8.936747 39 H 9.374900 7.315668 9.416727 4.961802 8.060794 40 H 7.074132 6.428967 7.512116 2.703596 5.604224 41 H 3.371227 5.059664 4.087978 3.175954 4.531265 42 H 3.392061 7.736213 4.618915 6.934166 6.071245 43 H 2.137743 7.857221 3.942992 6.552919 4.572526 44 H 2.796426 5.163138 2.685921 3.641471 2.566116 45 H 4.096031 4.612443 3.793745 2.552435 3.055017 46 H 4.260371 7.308492 6.156639 2.616854 3.063772 47 H 4.433687 8.528814 6.746338 3.864067 2.517577 48 H 3.080086 7.765517 5.621148 3.718295 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324873 0.000000 38 H 4.727036 2.462672 0.000000 39 H 6.304073 4.963808 4.307660 0.000000 40 H 4.757201 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732870 9.992843 7.244904 5.378731 42 H 11.087039 12.184211 13.835376 11.496071 9.443893 43 H 9.714278 11.113973 13.068401 11.479273 9.188705 44 H 5.967031 7.011916 8.965499 8.253133 6.074419 45 H 4.770640 5.427613 7.243591 6.627009 4.574464 46 H 5.814315 6.861341 8.425340 6.309371 3.968368 47 H 5.432841 7.012124 8.900828 7.515775 5.117364 48 H 6.732158 8.111853 9.907823 8.018685 5.635096 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955479 4.508718 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523952 6.455655 6.093239 4.759035 4.400001 47 H 4.917071 6.926145 6.014927 4.912509 4.844438 48 H 3.562910 5.188882 4.586888 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970306853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426272246 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000009 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 4.00D-15 for 1849. 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 3.77D-15 for 1849. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2790 2671. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000235 -0.000003016 -0.000001926 2 9 -0.000000492 -0.000001566 -0.000000834 3 9 0.000002073 0.000002702 0.000001348 4 8 0.000000635 0.000000674 0.000000485 5 7 -0.000001997 0.000000532 0.000000948 6 7 -0.000002376 0.000001564 0.000001374 7 7 -0.000002767 0.000002231 0.000002122 8 7 0.000000519 -0.000000869 -0.000000659 9 7 0.000000127 0.000001876 0.000001215 10 6 -0.000002670 0.000002243 0.000001845 11 6 -0.000002313 0.000001147 0.000001087 12 6 -0.000001420 -0.000000246 0.000000082 13 6 0.000000108 -0.000000190 -0.000000097 14 6 0.000000771 -0.000001259 -0.000000990 15 6 0.000002304 -0.000001181 -0.000001231 16 6 0.000000378 -0.000001582 -0.000001066 17 6 -0.000000353 -0.000002591 -0.000001540 18 6 -0.000000018 -0.000001420 -0.000000996 19 6 0.000000023 0.000001328 0.000000793 20 6 0.000000019 -0.000000724 -0.000000489 21 6 -0.000000712 -0.000001139 -0.000000506 22 6 -0.000000772 -0.000000418 -0.000000138 23 6 0.000000141 0.000000606 0.000000367 24 6 0.000000801 0.000001045 0.000000519 25 6 0.000000780 0.000000378 0.000000081 26 6 0.000000471 0.000000220 -0.000000010 27 6 0.000001124 0.000001315 0.000000638 28 6 0.000001626 0.000001612 0.000000673 29 6 0.000001087 0.000000939 0.000000403 30 6 0.000000425 -0.000000145 -0.000000181 31 6 0.000000243 -0.000000535 -0.000000356 32 1 -0.000003029 0.000003032 0.000002546 33 1 -0.000002318 0.000000728 0.000000858 34 1 0.000000525 0.000000517 0.000000112 35 1 0.000000372 -0.000001948 -0.000001333 36 1 -0.000000740 -0.000003181 -0.000001914 37 1 -0.000001315 -0.000001963 -0.000000998 38 1 -0.000001265 -0.000000776 -0.000000244 39 1 0.000001361 0.000001897 0.000000937 40 1 0.000001323 0.000000682 0.000000196 41 1 0.000001468 0.000001883 0.000000912 42 1 0.000001398 0.000001227 0.000000492 43 1 0.000000186 -0.000000748 -0.000000516 44 1 -0.000001828 -0.000001000 -0.000000275 45 1 -0.000001712 -0.000000677 -0.000000112 46 1 0.000002706 -0.000000402 -0.000000785 47 1 0.000002735 -0.000001884 -0.000001747 48 1 0.000002603 -0.000000917 -0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003181 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000036 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= -1.68D-11 DEPred=-7.28D-12 R= 2.31D+00 Trust test= 2.31D+00 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.92679198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976505D-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 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 -0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 -0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 -0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 -0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 -0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 -0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 -0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 -0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06121 -0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 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-0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.162043D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983389 6.705347 2 9 0 -2.015821 10.796391 2.824372 3 9 0 2.461907 9.478493 0.052738 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107067 10.873409 5.928141 7 7 0 2.704441 12.485586 4.457014 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815247 4.266436 11.913518 10 6 0 3.051368 11.696184 5.506344 11 6 0 1.457801 12.111881 4.225241 12 6 0 -0.144642 10.403716 5.144054 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446650 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201484 7.296351 8.061289 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211702 20 6 0 0.111995 6.451376 8.664037 21 6 0 -0.089775 6.418178 10.052227 22 6 0 0.857428 5.854166 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252416 5.352685 8.964998 25 6 0 1.295658 5.915993 8.134337 26 6 0 0.061837 9.644873 2.768031 27 6 0 1.202551 9.324513 2.032177 28 6 0 1.349009 9.801974 0.737667 29 6 0 0.392145 10.601094 0.127931 30 6 0 -0.751299 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144772 32 1 0 4.023662 11.731596 5.978946 33 1 0 0.798766 12.498484 3.461010 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955947 4.124738 36 1 0 -2.739598 7.103862 8.978921 37 1 0 -0.985782 6.852600 10.484247 38 1 0 0.697618 5.833800 11.965113 39 1 0 3.164674 4.936662 8.549747 40 1 0 1.455249 5.938341 7.061680 41 1 0 1.971920 8.707468 2.479582 42 1 0 0.541091 10.957475 -0.885619 43 1 0 -1.532122 11.548537 0.425907 44 1 0 -0.974360 11.057413 4.872949 45 1 0 -0.277747 10.078348 6.176999 46 1 0 -0.497671 6.482884 3.650286 47 1 0 -2.273078 6.493710 3.600654 48 1 0 -1.346260 7.412247 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892336 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622498 4.241476 4.795728 0.000000 5 N 5.413712 3.860098 5.492014 2.826806 0.000000 6 N 5.915546 5.161155 6.049138 3.047873 1.349132 7 N 7.603649 5.272549 5.338454 4.413818 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349740 9 N 9.344982 12.619597 13.025942 8.920143 10.071277 10 C 7.196425 5.803362 5.916709 3.989204 2.080706 11 C 6.559598 3.969760 5.035151 3.750535 1.344824 12 C 4.052616 3.006066 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744742 3.803339 5.649022 2.946299 5.024929 16 C 1.735412 4.199871 7.172930 2.922786 4.249574 17 C 1.715008 6.301591 9.520811 4.941144 5.873329 18 C 2.541795 6.309949 8.755333 4.027015 5.291357 19 C 8.184294 11.505241 12.136653 7.887248 9.074466 20 C 3.980050 7.583431 9.425497 4.684663 5.985488 21 C 4.700577 8.667196 10.764125 5.997309 6.957306 22 C 6.075184 9.887780 11.541243 6.875766 7.859538 23 C 6.759742 10.151651 11.114074 6.677720 7.912891 24 C 6.290350 9.249815 9.823165 5.530465 7.073631 25 C 4.973048 7.935988 8.908636 4.401229 6.062589 26 C 5.254619 2.376095 3.627787 2.357451 2.959187 27 C 6.423533 3.626557 2.351142 2.646960 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848040 3.620392 2.355802 4.946215 5.047406 30 C 6.926009 2.346963 3.614025 4.796701 4.630441 31 C 5.593399 1.355755 4.073021 3.684327 3.624070 32 H 7.990434 6.877594 6.529587 4.707145 3.122692 33 H 6.731209 3.350273 4.847959 4.242464 2.133606 34 H 4.078723 4.769512 5.746849 0.978721 3.233342 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213674 10.600532 6.002527 6.791753 37 H 4.426988 8.676875 11.295940 6.500955 7.200582 38 H 6.776863 10.749102 12.581779 7.894610 8.699201 39 H 7.115727 9.692980 9.660294 5.725941 7.413797 40 H 4.911154 7.321459 7.916521 3.567964 5.589994 41 H 6.561847 4.514926 2.593094 2.248155 3.693873 42 H 8.886860 4.508634 2.599507 5.991044 6.010126 43 H 7.367732 2.559751 4.514045 5.766747 5.367455 44 H 4.110085 2.312885 6.126610 3.364782 2.072522 45 H 3.472008 3.844034 6.735882 2.718548 2.046182 46 H 4.221926 4.646854 5.538513 2.603281 5.143157 47 H 3.518569 4.379710 6.626969 3.932861 5.938333 48 H 4.645934 3.475780 4.927474 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425370 6.386695 0.000000 9 N 9.077153 11.152927 7.617035 0.000000 10 C 1.321581 1.358163 5.705330 9.840556 0.000000 11 C 2.203459 1.321926 5.619695 11.234686 2.086501 12 C 2.430143 3.594925 3.343251 9.958542 3.466440 13 C 3.268895 4.341827 2.936434 9.933076 4.233641 14 C 4.598705 5.838928 2.467103 10.019528 5.690470 15 C 5.704054 6.832742 3.156643 10.327855 6.706622 16 C 4.708187 6.396349 1.304223 8.880048 5.965763 17 C 5.992435 7.999192 2.304994 7.760226 7.312916 18 C 5.202775 7.317331 1.376160 6.856218 6.506603 19 C 8.147463 10.283081 6.471359 1.163318 8.997932 20 C 5.569543 7.799456 2.454855 5.389543 6.791094 21 C 6.456259 8.713638 3.724396 4.831521 7.641281 22 C 7.169000 9.423194 4.867727 3.508992 8.243065 23 C 7.100839 9.303300 5.075133 2.592301 8.073227 24 C 6.302541 8.450120 4.238818 3.509436 7.269154 25 C 5.486498 7.659434 2.858236 4.832347 6.587828 26 C 3.959617 4.231510 4.394710 11.254137 4.543516 27 C 4.289028 4.257687 5.157694 11.404000 4.594866 28 C 5.353845 4.782522 6.512634 12.713149 5.406140 29 C 6.054548 5.257280 7.186387 13.811067 6.099019 30 C 5.826252 5.231696 6.663280 13.696181 6.059634 31 C 4.848682 4.738742 5.331457 12.483467 5.332403 32 H 2.100572 2.150610 6.330399 9.538931 1.081648 33 H 3.230984 2.150299 6.102718 12.178286 3.146632 34 H 3.239361 4.986409 1.873634 8.084748 4.352703 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856159 8.890904 3.348953 7.721971 8.165997 37 H 6.818411 9.037468 4.065943 5.637458 8.033580 38 H 7.989319 10.229621 5.828168 3.489828 9.034565 39 H 6.575432 8.599333 4.881095 3.491046 7.413925 40 H 5.105358 7.156200 2.511319 5.648468 6.174094 41 H 4.074571 4.326778 4.903109 10.588662 4.388500 42 H 6.991901 5.963132 8.262730 14.809052 6.906836 43 H 6.631295 5.922529 7.425801 14.614669 6.844050 44 H 3.262282 3.968156 4.053133 10.891617 4.125010 45 H 2.526142 4.200785 2.744773 9.134471 3.761673 46 H 5.590170 6.851042 2.959531 9.580966 6.574126 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029479 6.810233 4.157808 11.271599 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732502 4.781468 3.914705 4.691982 18 C 6.617666 4.331328 4.226764 3.662040 4.345549 19 C 10.276580 8.882834 8.851084 8.889264 9.228545 20 C 7.318156 5.298785 5.225766 4.916220 5.464049 21 C 8.292588 6.322790 6.462319 6.129745 6.764066 22 C 9.163268 7.398766 7.523041 7.323996 7.872313 23 C 9.165358 7.597204 7.555395 7.514812 7.903343 24 C 8.293578 6.771884 6.533121 6.569728 6.831550 25 C 7.327779 5.581748 5.284434 5.209910 5.523926 26 C 3.187209 2.502791 1.520213 2.534748 3.001528 27 C 3.555854 3.558565 2.529320 3.631781 3.688249 28 C 4.184576 4.691411 3.804238 4.784252 4.697961 29 C 4.495114 5.048623 4.346950 5.135721 5.138530 30 C 4.203075 4.366668 3.844396 4.425732 4.666689 31 C 3.554317 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551896 33 H 1.080665 2.847931 3.525236 4.801866 5.820936 34 H 4.360275 2.662464 1.921360 2.473356 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080587 5.685863 5.840306 4.953290 5.697775 37 H 8.532660 6.468045 6.753795 6.299238 7.052737 38 H 9.994888 8.253506 8.483004 8.258007 8.858137 39 H 8.549768 7.241477 6.880629 7.045291 7.165098 40 H 6.793967 5.116299 4.578755 4.582250 4.736424 41 H 3.860269 3.802171 2.722792 3.875183 3.838266 42 H 5.319201 6.093754 5.431267 6.189510 6.109924 43 H 4.867436 5.049419 4.694512 5.099547 5.380122 44 H 2.728888 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715872 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420477 7.309295 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577103 8.976993 8.524247 12.810471 9.495459 30 C 5.864676 8.201587 7.933836 12.642360 9.045035 31 C 4.513857 6.829841 6.574511 11.406907 7.713146 32 H 6.755929 7.922121 7.025835 8.792076 7.098703 33 H 5.677229 7.564804 7.155648 11.189734 8.006912 34 H 2.414119 4.133192 3.109911 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648544 6.840815 42 H 7.644918 10.048518 9.604234 13.825682 10.568111 43 H 6.509879 8.765169 8.638858 13.542564 9.826034 44 H 3.360270 5.081037 4.953762 9.799818 6.063670 45 H 2.558333 3.871798 3.485468 8.044571 4.414994 46 H 2.756293 4.798088 4.169254 8.518661 5.050780 47 H 2.703064 4.532838 4.421248 9.433385 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968315 9.000096 8.949855 7.850090 6.650120 27 C 8.627751 9.521521 9.269803 8.058638 6.990211 28 C 10.014050 10.905864 10.628788 9.396878 8.355503 29 C 10.780569 11.773512 11.623184 10.445103 9.320357 30 C 10.267466 11.363727 11.377371 10.291976 9.074167 31 C 8.911807 10.034682 10.111073 9.076994 7.824281 32 H 7.857760 8.289004 8.012320 7.262529 6.775615 33 H 9.011313 9.968471 10.027297 9.136160 8.088020 34 H 5.030850 5.921354 5.768619 4.661694 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261492 5.278811 5.290275 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175352 8.952802 8.569354 7.307111 6.342391 42 H 11.859160 12.839657 12.659855 11.461979 10.360769 43 H 11.003044 12.152180 12.248666 11.208363 9.956997 44 H 7.009274 8.164468 8.485028 7.726634 6.497987 45 H 5.333813 6.431471 6.739754 6.042065 4.861273 46 H 6.415248 7.394214 7.256326 6.089868 4.862521 47 H 6.811410 7.960729 8.092713 7.110431 5.798613 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510032 5.415691 6.192595 6.978563 7.052516 33 H 3.027603 3.504097 3.871761 3.856792 3.417809 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047871 5.008919 5.062019 4.101705 36 H 7.271859 8.290301 9.587220 10.018906 9.199185 37 H 8.272502 9.073954 10.447291 11.099693 10.461636 38 H 9.975710 10.540552 11.925865 12.764767 12.310680 39 H 8.076081 8.098264 9.380645 10.521392 10.511076 40 H 5.840839 6.068437 7.411619 8.423084 8.265744 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958907 4.029717 45 H 3.453155 4.465322 5.684105 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491667 5.258170 47 H 4.009354 4.749059 5.679861 6.002818 5.434002 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367512 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980530 4.932080 0.000000 35 H 2.821925 7.100081 4.716075 3.479358 0.000000 36 H 7.828974 8.726824 8.489364 5.173016 5.219205 37 H 9.082144 8.318466 9.186211 5.559777 6.815246 38 H 10.966872 9.037740 10.804998 6.943635 8.936748 39 H 9.374894 7.315600 9.416682 4.961796 8.060793 40 H 7.074124 6.428909 7.512075 2.703584 5.604223 41 H 3.371227 5.059699 4.087945 3.175956 4.531262 42 H 3.392060 7.736267 4.618906 6.934167 6.071241 43 H 2.137743 7.857257 3.943005 6.552919 4.572524 44 H 2.796421 5.163137 2.685932 3.641472 2.566121 45 H 4.096027 4.612437 3.793749 2.552436 3.055009 46 H 4.260370 7.308495 6.156624 2.616857 3.063773 47 H 4.433686 8.528814 6.746335 3.864069 2.517577 48 H 3.080085 7.765530 5.621139 3.718297 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304076 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992853 7.244898 5.378721 42 H 11.087038 12.184219 13.835384 11.496065 9.443885 43 H 9.714278 11.113979 13.068406 11.479266 9.188698 44 H 5.967047 7.011937 8.965514 8.253123 6.074409 45 H 4.770644 5.427628 7.243603 6.626999 4.574450 46 H 5.814310 6.861339 8.425341 6.309381 3.968379 47 H 5.432834 7.012117 8.900825 7.515788 5.117378 48 H 6.732154 8.111852 9.907824 8.018693 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955475 4.508712 0.000000 45 H 4.539957 7.164072 6.067123 1.773242 0.000000 46 H 3.523947 6.455651 6.093238 4.759039 4.400000 47 H 4.917066 6.926139 6.014924 4.912514 4.844433 48 H 3.562904 5.188876 4.586886 4.420659 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970144318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426109984 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000008 -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 3.00D-15 for 2726. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2988 2517. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2726. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2837 2430. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000183 -0.000003047 -0.000001866 2 9 -0.000000491 -0.000001549 -0.000000972 3 9 0.000002185 0.000002694 0.000001282 4 8 0.000000615 0.000000851 0.000000236 5 7 -0.000002107 0.000000764 0.000000803 6 7 -0.000002133 0.000001307 0.000001303 7 7 -0.000002758 0.000002080 0.000001876 8 7 0.000000375 -0.000000927 -0.000000698 9 7 0.000000101 0.000001868 0.000001189 10 6 -0.000002744 0.000002408 0.000002068 11 6 -0.000002431 0.000001187 0.000001312 12 6 -0.000001419 -0.000000445 0.000000022 13 6 0.000000196 -0.000000099 -0.000000135 14 6 0.000000743 -0.000001324 -0.000000942 15 6 0.000002301 -0.000001048 -0.000001098 16 6 0.000000337 -0.000001655 -0.000001164 17 6 -0.000000444 -0.000002551 -0.000001627 18 6 0.000000006 -0.000001406 -0.000000833 19 6 -0.000000050 0.000001424 0.000000703 20 6 0.000000018 -0.000000720 -0.000000417 21 6 -0.000000718 -0.000001099 -0.000000597 22 6 -0.000000490 -0.000000552 -0.000000220 23 6 0.000000045 0.000000616 0.000000483 24 6 0.000000756 0.000001036 0.000000650 25 6 0.000000794 0.000000333 0.000000087 26 6 0.000000547 0.000000214 0.000000077 27 6 0.000001249 0.000001290 0.000000565 28 6 0.000001358 0.000001661 0.000000859 29 6 0.000001174 0.000000931 0.000000351 30 6 0.000000518 -0.000000173 -0.000000205 31 6 0.000000096 -0.000000450 -0.000000343 32 1 -0.000002995 0.000003038 0.000002518 33 1 -0.000002280 0.000000735 0.000000927 34 1 0.000000571 0.000000393 0.000000263 35 1 0.000000348 -0.000001975 -0.000001328 36 1 -0.000000671 -0.000003195 -0.000001895 37 1 -0.000001324 -0.000001928 -0.000000998 38 1 -0.000001264 -0.000000751 -0.000000270 39 1 0.000001331 0.000001888 0.000000944 40 1 0.000001306 0.000000692 0.000000154 41 1 0.000001461 0.000001877 0.000000930 42 1 0.000001379 0.000001224 0.000000534 43 1 0.000000163 -0.000000751 -0.000000512 44 1 -0.000001823 -0.000001025 -0.000000312 45 1 -0.000001701 -0.000000592 -0.000000038 46 1 0.000002719 -0.000000410 -0.000000795 47 1 0.000002728 -0.000001919 -0.000001762 48 1 0.000002608 -0.000000918 -0.000001106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003195 RMS 0.000001352 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 0.000000040 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -3.41D-11 DEPred=-6.16D-12 R= 5.53D+00 Trust test= 5.53D+00 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.41654021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976485D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 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 0.000018 0.000004 NO Predicted change in Energy=-8.057822D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983396 6.705351 2 9 0 -2.015820 10.796383 2.824369 3 9 0 2.461925 9.478505 0.052753 4 8 0 1.049064 8.394232 4.505523 5 7 0 1.083579 11.158344 5.096595 6 7 0 2.107079 10.873411 5.928111 7 7 0 2.704413 12.485613 4.456994 8 7 0 -0.529294 7.361544 6.476197 9 7 0 3.815241 4.266419 11.913515 10 6 0 3.051365 11.696200 5.506308 11 6 0 1.457770 12.111902 4.225240 12 6 0 -0.144641 10.403712 5.144058 13 6 0 -0.084434 9.167516 4.203926 14 6 0 -1.387740 8.321465 4.371864 15 6 0 -1.376293 7.099203 3.446652 16 6 0 -1.519538 7.873710 5.799365 17 6 0 -2.201483 7.296358 8.061294 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016497 4.738408 11.211701 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089768 6.418189 10.052230 22 6 0 0.857434 5.854175 10.892030 23 6 0 2.034937 5.317647 10.349718 24 6 0 2.252402 5.352659 8.964997 25 6 0 1.295646 5.915970 8.134337 26 6 0 0.061841 9.644871 2.768035 27 6 0 1.202560 9.324517 2.032186 28 6 0 1.349022 9.801981 0.737677 29 6 0 0.392158 10.601098 0.127938 30 6 0 -0.751290 10.927086 0.851524 31 6 0 -0.895471 10.448474 2.144774 32 1 0 4.023668 11.731613 5.978892 33 1 0 0.798719 12.498511 3.461027 34 1 0 0.851651 7.943408 5.351502 35 1 0 -2.242822 8.955942 4.124738 36 1 0 -2.739595 7.103874 8.978928 37 1 0 -0.985767 6.852627 10.484252 38 1 0 0.697631 5.833821 11.965117 39 1 0 3.164653 4.936621 8.549744 40 1 0 1.455230 5.938307 7.061678 41 1 0 1.971929 8.707473 2.479593 42 1 0 0.541108 10.957482 -0.885610 43 1 0 -1.532113 11.548534 0.425907 44 1 0 -0.974366 11.057403 4.872956 45 1 0 -0.277738 10.078344 6.177004 46 1 0 -0.497666 6.482881 3.650290 47 1 0 -2.273073 6.493704 3.600655 48 1 0 -1.346254 7.412242 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892333 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622497 4.241477 4.795726 0.000000 5 N 5.413708 3.860091 5.491998 2.826813 0.000000 6 N 5.915556 5.161148 6.049092 3.047866 1.349132 7 N 7.603645 5.272529 5.338431 4.413835 2.190396 8 N 2.553814 5.229123 7.395238 2.727859 4.349753 9 N 9.344982 12.619599 13.025935 8.920142 10.071296 10 C 7.196431 5.803347 5.916661 3.989208 2.080706 11 C 6.559587 3.969743 5.035152 3.750556 1.344824 12 C 4.052608 3.006070 5.794099 2.422946 1.442306 13 C 4.016747 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985707 5.900286 2.441551 3.831519 15 C 3.744747 3.803338 5.649031 2.946297 5.024929 16 C 1.735412 4.199871 7.172933 2.922787 4.249579 17 C 1.715008 6.301589 9.520812 4.941142 5.873330 18 C 2.541795 6.309950 8.755334 4.027015 5.291365 19 C 8.184293 11.505243 12.136647 7.887247 9.074484 20 C 3.980050 7.583433 9.425496 4.684663 5.985500 21 C 4.700578 8.667193 10.764117 5.997303 6.957307 22 C 6.075185 9.887779 11.541234 6.875761 7.859543 23 C 6.759742 10.151654 11.114070 6.677720 7.912909 24 C 6.290349 9.249820 9.823167 5.530470 7.073660 25 C 4.973047 7.935994 8.908640 4.401236 6.062617 26 C 5.254618 2.376096 3.627787 2.357450 2.959179 27 C 6.423533 3.626557 2.351142 2.646958 3.573190 28 C 7.602386 4.082313 1.346221 4.033410 4.572784 29 C 7.848041 3.620391 2.355802 4.946214 5.047389 30 C 6.926010 2.346963 3.614024 4.796700 4.630427 31 C 5.593397 1.355755 4.073021 3.684327 3.624059 32 H 7.990447 6.877579 6.529522 4.707144 3.122693 33 H 6.731187 3.350254 4.847992 4.242493 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233354 35 H 2.858691 2.264887 6.244099 3.361105 4.106096 36 H 2.451175 7.213673 10.600532 6.002526 6.791752 37 H 4.426989 8.676868 11.295928 6.500945 7.200572 38 H 6.776864 10.749098 12.581767 7.894603 8.699200 39 H 7.115726 9.692989 9.660300 5.725951 7.413834 40 H 4.911151 7.321468 7.916532 3.567978 5.590033 41 H 6.561848 4.514926 2.593094 2.248153 3.693864 42 H 8.886862 4.508634 2.599507 5.991042 6.010109 43 H 7.367732 2.559750 4.514045 5.766746 5.367441 44 H 4.110067 2.312891 6.126612 3.364782 2.072521 45 H 3.472006 3.844043 6.735875 2.718545 2.046183 46 H 4.221932 4.646853 5.538521 2.603278 5.143160 47 H 3.518579 4.379709 6.626979 3.932859 5.938334 48 H 4.645939 3.475777 4.927484 3.337078 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425390 6.386715 0.000000 9 N 9.077182 11.152972 7.617034 0.000000 10 C 1.321581 1.358163 5.705353 9.840603 0.000000 11 C 2.203459 1.321926 5.619709 11.234716 2.086501 12 C 2.430144 3.594924 3.343253 9.958543 3.466441 13 C 3.268887 4.341829 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019526 5.690471 15 C 5.704049 6.832743 3.156640 10.327849 6.706618 16 C 4.708198 6.396356 1.304223 8.880047 5.965775 17 C 5.992452 7.999197 2.304994 7.760226 7.312932 18 C 5.202797 7.317348 1.376159 6.856217 6.506627 19 C 8.147492 10.283124 6.471358 1.163318 8.997977 20 C 5.569569 7.799483 2.454855 5.389542 6.791126 21 C 6.456276 8.713653 3.724395 4.831521 7.641304 22 C 7.169019 9.423215 4.867726 3.508992 8.243094 23 C 7.100869 9.303340 5.075132 2.592301 8.073270 24 C 6.302579 8.450174 4.238818 3.509436 7.269208 25 C 5.486536 7.659483 2.858237 4.832346 6.587879 26 C 3.959594 4.231499 4.394711 11.254135 4.543495 27 C 4.288993 4.257674 5.157695 11.403996 4.594833 28 C 5.353804 4.782498 6.512635 12.713144 5.406097 29 C 6.054512 5.257247 7.186388 13.811064 6.098975 30 C 5.826224 5.231664 6.663281 13.696180 6.059599 31 C 4.848662 4.738720 5.331459 12.483466 5.332378 32 H 2.100572 2.150609 6.330425 9.538989 1.081648 33 H 3.230984 2.150299 6.102728 12.178312 3.146632 34 H 3.239367 4.986432 1.873636 8.084746 4.352718 35 H 5.084337 6.086387 3.317777 10.925054 6.119327 36 H 6.856176 8.890907 3.348953 7.721970 8.166013 37 H 6.818418 9.037466 4.065941 5.637459 8.033590 38 H 7.989333 10.229634 5.828166 3.489829 9.034587 39 H 6.575477 8.599401 4.881095 3.491045 7.413990 40 H 5.105403 7.156260 2.511320 5.648467 6.174153 41 H 4.074535 4.326776 4.903110 10.588657 4.388471 42 H 6.991862 5.963095 8.262732 14.809048 6.906788 43 H 6.631271 5.922494 7.425802 14.614668 6.844016 44 H 3.262286 3.968151 4.053128 10.891615 4.125010 45 H 2.526149 4.200786 2.744777 9.134468 3.761678 46 H 5.590163 6.851049 2.959527 9.580958 6.574126 47 H 6.616995 7.836559 3.473133 10.541917 7.684213 48 H 6.029467 6.810229 4.157805 11.271592 6.880552 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323892 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810789 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953079 2.505770 1.501871 2.481056 17 C 7.162046 4.732495 4.781466 3.914705 4.691985 18 C 6.617674 4.331326 4.226762 3.662040 4.345549 19 C 10.276608 8.882835 8.851083 8.889262 9.228540 20 C 7.318172 5.298784 5.225765 4.916219 5.464047 21 C 8.292590 6.322781 6.462313 6.129743 6.764066 22 C 9.163277 7.398759 7.523036 7.323994 7.872311 23 C 9.165383 7.597205 7.555394 7.514811 7.903338 24 C 8.293618 6.771893 6.533126 6.569727 6.831543 25 C 7.327816 5.581758 5.284439 5.209910 5.523919 26 C 3.187210 2.502790 1.520213 2.534749 3.001530 27 C 3.555859 3.558562 2.529320 3.631784 3.688255 28 C 4.184574 4.691407 3.804238 4.784256 4.697968 29 C 4.495102 5.048621 4.346950 5.135725 5.138536 30 C 4.203058 4.366668 3.844396 4.425734 4.666692 31 C 3.554304 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157674 6.595073 7.551890 33 H 1.080665 2.847929 3.525250 4.801868 5.820946 34 H 4.360297 2.662466 1.921360 2.473356 3.050389 35 H 4.864624 2.745435 2.170178 1.093068 2.158276 36 H 8.080580 5.685855 5.840303 4.953290 5.697780 37 H 8.532648 6.468027 6.753785 6.299235 7.052739 38 H 9.994889 8.253494 8.482996 8.258004 8.858137 39 H 8.549821 7.241492 6.880637 7.045291 7.165089 40 H 6.794017 5.116317 4.578766 4.582251 4.736414 41 H 3.860282 3.802166 2.722791 3.875186 3.838272 42 H 5.319187 6.093752 5.431267 6.189513 6.109930 43 H 4.867414 5.049420 4.694513 5.099548 5.380124 44 H 2.728881 1.090528 2.193458 2.811998 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986667 4.210568 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410208 3.771789 2.451260 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451290 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217454 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524247 12.810468 9.495459 30 C 5.864677 8.201587 7.933836 12.642358 9.045035 31 C 4.513858 6.829840 6.574511 11.406907 7.713147 32 H 6.755944 7.922146 7.025866 8.792133 7.098744 33 H 5.677228 7.564790 7.155650 11.189757 8.006922 34 H 2.414120 4.133191 3.109912 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746924 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766758 4.026796 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648540 6.840814 42 H 7.644920 10.048519 9.604235 13.825678 10.568111 43 H 6.509880 8.765169 8.638858 13.542563 9.826035 44 H 3.360260 5.081021 4.953751 9.799815 6.063663 45 H 2.558337 3.871794 3.485467 8.044568 4.414992 46 H 2.756293 4.798093 4.169254 8.518654 5.050778 47 H 2.703065 4.532845 4.421249 9.433379 5.597159 48 H 3.435157 5.726939 5.397136 10.189863 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968309 9.000091 8.949854 7.850094 6.650125 27 C 8.627744 9.521514 9.269801 8.058642 6.990215 28 C 10.014043 10.905857 10.628785 9.396880 8.355508 29 C 10.780564 11.773506 11.623182 10.445106 9.320361 30 C 10.267461 11.363722 11.377370 10.291980 9.074172 31 C 8.911803 10.034678 10.111073 9.076998 7.824286 32 H 7.857793 8.289044 8.012374 7.262594 6.775673 33 H 9.011308 9.968473 10.027318 9.136196 8.088053 34 H 5.030845 5.921349 5.768618 4.661698 3.471571 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940021 4.261493 5.278809 5.290273 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175344 8.952794 8.569350 7.307114 6.342395 42 H 11.859154 12.839650 12.659853 11.461983 10.360773 43 H 11.003040 12.152176 12.248666 11.208367 9.957002 44 H 7.009258 8.164455 8.485024 7.726639 6.497991 45 H 5.333802 6.431461 6.739752 6.042071 4.861280 46 H 6.415248 7.394212 7.256320 6.089860 4.862513 47 H 6.811413 7.960730 8.092708 7.110421 5.798604 48 H 7.818390 8.910807 8.889411 7.764958 6.488748 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510006 5.415649 6.192539 6.978509 7.052474 33 H 3.027620 3.504128 3.871788 3.856805 3.417807 34 H 3.192660 3.612266 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062022 4.101708 36 H 7.271857 8.290300 9.587220 10.018906 9.199185 37 H 8.272492 9.073943 10.447280 11.099683 10.461627 38 H 9.975702 10.540542 11.925854 12.764758 12.310672 39 H 8.076089 8.098272 9.380652 10.521399 10.511083 40 H 5.840849 6.068448 7.411629 8.423093 8.265752 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976415 4.906603 4.958911 4.029722 45 H 3.453155 4.465317 5.684101 6.108455 5.413441 46 H 3.330106 3.685638 4.786439 5.491672 5.258172 47 H 4.009356 4.749065 5.679869 6.002824 5.434006 48 H 2.665144 3.207547 3.967099 4.283929 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367483 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980543 4.932105 0.000000 35 H 2.821926 7.100080 4.716066 3.479359 0.000000 36 H 7.828973 8.726850 8.489346 5.173015 5.219205 37 H 9.082135 8.318487 9.186190 5.559769 6.815243 38 H 10.966865 9.037774 10.804991 6.943628 8.936746 39 H 9.374901 7.315675 9.416732 4.961803 8.060794 40 H 7.074133 6.428973 7.512121 2.703598 5.604224 41 H 3.371227 5.059659 4.087982 3.175954 4.531265 42 H 3.392061 7.736207 4.618917 6.934166 6.071245 43 H 2.137743 7.857217 3.942992 6.552919 4.572526 44 H 2.796426 5.163139 2.685920 3.641471 2.566116 45 H 4.096031 4.612444 3.793744 2.552435 3.055018 46 H 4.260371 7.308491 6.156642 2.616853 3.063772 47 H 4.433687 8.528813 6.746340 3.864066 2.517577 48 H 3.080086 7.765515 5.621150 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757200 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732869 9.992841 7.244905 5.378733 42 H 11.087039 12.184210 13.835374 11.496072 9.443894 43 H 9.714277 11.113971 13.068399 11.479274 9.188707 44 H 5.967029 7.011913 8.965496 8.253134 6.074421 45 H 4.770639 5.427610 7.243588 6.627010 4.574466 46 H 5.814315 6.861341 8.425340 6.309370 3.968367 47 H 5.432842 7.012125 8.900829 7.515774 5.117362 48 H 6.732159 8.111853 9.907823 8.018684 5.635095 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508718 0.000000 45 H 4.539949 7.164071 6.067127 1.773242 0.000000 46 H 3.523953 6.455656 6.093240 4.759035 4.400001 47 H 4.917072 6.926146 6.014927 4.912508 4.844438 48 H 3.562911 5.188883 4.586888 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970952045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426917399 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000010 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 4.88D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1454 575. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2837 2430. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000253 -0.000003004 -0.000001946 2 9 -0.000000494 -0.000001561 -0.000000830 3 9 0.000002068 0.000002703 0.000001351 4 8 0.000000633 0.000000671 0.000000509 5 7 -0.000001883 0.000000620 0.000000912 6 7 -0.000002426 0.000001546 0.000001386 7 7 -0.000002862 0.000002287 0.000002029 8 7 0.000000492 -0.000000872 -0.000000623 9 7 0.000000126 0.000001878 0.000001212 10 6 -0.000002671 0.000002169 0.000001916 11 6 -0.000002357 0.000001113 0.000001067 12 6 -0.000001416 -0.000000237 0.000000089 13 6 0.000000076 -0.000000205 -0.000000117 14 6 0.000000784 -0.000001238 -0.000000994 15 6 0.000002304 -0.000001194 -0.000001243 16 6 0.000000401 -0.000001591 -0.000001053 17 6 -0.000000303 -0.000002608 -0.000001527 18 6 0.000000018 -0.000001426 -0.000001008 19 6 0.000000103 0.000001276 0.000000870 20 6 0.000000009 -0.000000718 -0.000000525 21 6 -0.000000706 -0.000001144 -0.000000519 22 6 -0.000000853 -0.000000375 -0.000000116 23 6 0.000000131 0.000000615 0.000000344 24 6 0.000000795 0.000001054 0.000000443 25 6 0.000000742 0.000000402 0.000000087 26 6 0.000000482 0.000000217 -0.000000010 27 6 0.000001102 0.000001320 0.000000658 28 6 0.000001633 0.000001613 0.000000657 29 6 0.000001098 0.000000935 0.000000401 30 6 0.000000409 -0.000000140 -0.000000177 31 6 0.000000264 -0.000000550 -0.000000350 32 1 -0.000002992 0.000003039 0.000002564 33 1 -0.000002273 0.000000710 0.000000902 34 1 0.000000525 0.000000530 0.000000099 35 1 0.000000375 -0.000001950 -0.000001330 36 1 -0.000000756 -0.000003179 -0.000001912 37 1 -0.000001313 -0.000001969 -0.000000994 38 1 -0.000001263 -0.000000780 -0.000000236 39 1 0.000001376 0.000001891 0.000000934 40 1 0.000001328 0.000000677 0.000000209 41 1 0.000001468 0.000001885 0.000000908 42 1 0.000001398 0.000001226 0.000000492 43 1 0.000000186 -0.000000745 -0.000000520 44 1 -0.000001824 -0.000001003 -0.000000269 45 1 -0.000001715 -0.000000688 -0.000000119 46 1 0.000002702 -0.000000400 -0.000000784 47 1 0.000002733 -0.000001882 -0.000001745 48 1 0.000002602 -0.000000918 -0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003179 RMS 0.000001353 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 0.000000040 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= 1.00D-11 DEPred=-8.06D-12 R=-1.24D+00 Trust test=-1.24D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.46078799D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976507D-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 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000018 0.000004 NO Predicted change in Energy=-8.032761D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983389 6.705347 2 9 0 -2.015821 10.796391 2.824373 3 9 0 2.461907 9.478493 0.052737 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107068 10.873409 5.928141 7 7 0 2.704441 12.485587 4.457015 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815247 4.266435 11.913518 10 6 0 3.051368 11.696185 5.506345 11 6 0 1.457801 12.111881 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446650 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201484 7.296351 8.061289 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211703 20 6 0 0.111995 6.451376 8.664037 21 6 0 -0.089774 6.418178 10.052227 22 6 0 0.857428 5.854167 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252415 5.352684 8.964999 25 6 0 1.295657 5.915993 8.134337 26 6 0 0.061837 9.644873 2.768031 27 6 0 1.202551 9.324513 2.032177 28 6 0 1.349008 9.801974 0.737666 29 6 0 0.392144 10.601094 0.127931 30 6 0 -0.751299 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144772 32 1 0 4.023662 11.731597 5.978947 33 1 0 0.798766 12.498484 3.461011 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955947 4.124738 36 1 0 -2.739598 7.103862 8.978921 37 1 0 -0.985781 6.852601 10.484247 38 1 0 0.697619 5.833801 11.965113 39 1 0 3.164674 4.936662 8.549747 40 1 0 1.455249 5.938340 7.061680 41 1 0 1.971920 8.707468 2.479581 42 1 0 0.541091 10.957475 -0.885619 43 1 0 -1.532122 11.548537 0.425907 44 1 0 -0.974360 11.057413 4.872949 45 1 0 -0.277746 10.078347 6.176999 46 1 0 -0.497671 6.482884 3.650286 47 1 0 -2.273078 6.493710 3.600654 48 1 0 -1.346260 7.412246 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892336 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622498 4.241476 4.795728 0.000000 5 N 5.413712 3.860098 5.492014 2.826806 0.000000 6 N 5.915546 5.161155 6.049138 3.047873 1.349132 7 N 7.603649 5.272549 5.338454 4.413818 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349740 9 N 9.344982 12.619597 13.025943 8.920143 10.071277 10 C 7.196424 5.803362 5.916710 3.989204 2.080706 11 C 6.559598 3.969760 5.035151 3.750535 1.344824 12 C 4.052616 3.006066 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744742 3.803339 5.649022 2.946299 5.024929 16 C 1.735412 4.199871 7.172930 2.922786 4.249574 17 C 1.715008 6.301591 9.520811 4.941144 5.873329 18 C 2.541795 6.309949 8.755333 4.027015 5.291357 19 C 8.184294 11.505241 12.136653 7.887248 9.074466 20 C 3.980050 7.583431 9.425497 4.684663 5.985488 21 C 4.700577 8.667195 10.764125 5.997309 6.957305 22 C 6.075184 9.887780 11.541243 6.875766 7.859537 23 C 6.759742 10.151651 11.114075 6.677720 7.912891 24 C 6.290350 9.249815 9.823165 5.530465 7.073631 25 C 4.973048 7.935988 8.908636 4.401229 6.062589 26 C 5.254619 2.376095 3.627787 2.357451 2.959187 27 C 6.423532 3.626557 2.351142 2.646960 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848040 3.620392 2.355802 4.946215 5.047406 30 C 6.926009 2.346963 3.614025 4.796701 4.630441 31 C 5.593399 1.355755 4.073021 3.684327 3.624070 32 H 7.990434 6.877594 6.529587 4.707145 3.122692 33 H 6.731208 3.350273 4.847959 4.242464 2.133606 34 H 4.078723 4.769511 5.746849 0.978721 3.233342 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213674 10.600532 6.002527 6.791753 37 H 4.426988 8.676874 11.295940 6.500955 7.200581 38 H 6.776863 10.749101 12.581779 7.894610 8.699201 39 H 7.115727 9.692980 9.660294 5.725942 7.413797 40 H 4.911154 7.321459 7.916522 3.567964 5.589994 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886860 4.508634 2.599507 5.991044 6.010126 43 H 7.367732 2.559751 4.514045 5.766747 5.367455 44 H 4.110085 2.312885 6.126610 3.364782 2.072522 45 H 3.472008 3.844033 6.735882 2.718547 2.046182 46 H 4.221926 4.646855 5.538513 2.603281 5.143157 47 H 3.518569 4.379710 6.626969 3.932861 5.938333 48 H 4.645934 3.475780 4.927474 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425370 6.386694 0.000000 9 N 9.077153 11.152927 7.617035 0.000000 10 C 1.321581 1.358163 5.705330 9.840556 0.000000 11 C 2.203459 1.321926 5.619695 11.234686 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268895 4.341827 2.936434 9.933076 4.233641 14 C 4.598705 5.838929 2.467103 10.019528 5.690470 15 C 5.704054 6.832742 3.156643 10.327855 6.706622 16 C 4.708187 6.396349 1.304223 8.880048 5.965763 17 C 5.992435 7.999192 2.304994 7.760226 7.312916 18 C 5.202775 7.317331 1.376159 6.856218 6.506603 19 C 8.147463 10.283081 6.471359 1.163318 8.997932 20 C 5.569543 7.799456 2.454855 5.389543 6.791093 21 C 6.456259 8.713638 3.724396 4.831521 7.641281 22 C 7.168999 9.423193 4.867727 3.508992 8.243065 23 C 7.100839 9.303300 5.075133 2.592301 8.073227 24 C 6.302541 8.450121 4.238818 3.509436 7.269154 25 C 5.486498 7.659435 2.858236 4.832346 6.587829 26 C 3.959617 4.231510 4.394710 11.254137 4.543516 27 C 4.289029 4.257687 5.157694 11.404001 4.594866 28 C 5.353845 4.782523 6.512634 12.713150 5.406140 29 C 6.054548 5.257280 7.186387 13.811068 6.099019 30 C 5.826252 5.231696 6.663280 13.696181 6.059634 31 C 4.848682 4.738743 5.331457 12.483467 5.332403 32 H 2.100572 2.150610 6.330399 9.538931 1.081648 33 H 3.230984 2.150299 6.102717 12.178286 3.146632 34 H 3.239361 4.986409 1.873634 8.084748 4.352703 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856158 8.890903 3.348953 7.721971 8.165997 37 H 6.818410 9.037467 4.065943 5.637458 8.033579 38 H 7.989319 10.229620 5.828168 3.489828 9.034565 39 H 6.575433 8.599334 4.881095 3.491046 7.413925 40 H 5.105358 7.156200 2.511319 5.648467 6.174094 41 H 4.074571 4.326779 4.903109 10.588663 4.388500 42 H 6.991901 5.963132 8.262730 14.809052 6.906836 43 H 6.631295 5.922530 7.425801 14.614669 6.844051 44 H 3.262282 3.968155 4.053133 10.891617 4.125010 45 H 2.526141 4.200785 2.744773 9.134471 3.761672 46 H 5.590170 6.851042 2.959531 9.580966 6.574126 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029479 6.810233 4.157808 11.271598 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732502 4.781468 3.914705 4.691982 18 C 6.617666 4.331328 4.226764 3.662040 4.345549 19 C 10.276580 8.882834 8.851084 8.889263 9.228545 20 C 7.318156 5.298785 5.225766 4.916220 5.464049 21 C 8.292587 6.322790 6.462319 6.129745 6.764066 22 C 9.163268 7.398766 7.523041 7.323996 7.872313 23 C 9.165358 7.597204 7.555395 7.514812 7.903343 24 C 8.293579 6.771884 6.533122 6.569728 6.831550 25 C 7.327780 5.581748 5.284434 5.209910 5.523926 26 C 3.187210 2.502791 1.520213 2.534748 3.001528 27 C 3.555854 3.558565 2.529320 3.631781 3.688249 28 C 4.184577 4.691411 3.804238 4.784252 4.697961 29 C 4.495114 5.048623 4.346950 5.135721 5.138531 30 C 4.203075 4.366668 3.844396 4.425732 4.666689 31 C 3.554317 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551896 33 H 1.080665 2.847930 3.525236 4.801866 5.820937 34 H 4.360275 2.662464 1.921360 2.473355 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080587 5.685863 5.840306 4.953290 5.697775 37 H 8.532660 6.468044 6.753795 6.299238 7.052737 38 H 9.994888 8.253506 8.483004 8.258007 8.858137 39 H 8.549768 7.241477 6.880629 7.045291 7.165098 40 H 6.793968 5.116299 4.578755 4.582250 4.736424 41 H 3.860269 3.802171 2.722792 3.875183 3.838266 42 H 5.319201 6.093754 5.431267 6.189510 6.109924 43 H 4.867436 5.049419 4.694512 5.099547 5.380122 44 H 2.728888 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217455 5.715872 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420477 7.309295 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577103 8.976993 8.524247 12.810471 9.495459 30 C 5.864676 8.201587 7.933835 12.642360 9.045035 31 C 4.513857 6.829841 6.574511 11.406907 7.713146 32 H 6.755929 7.922121 7.025835 8.792076 7.098703 33 H 5.677229 7.564803 7.155648 11.189734 8.006912 34 H 2.414119 4.133192 3.109911 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862469 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648545 6.840816 42 H 7.644918 10.048518 9.604234 13.825682 10.568111 43 H 6.509879 8.765169 8.638858 13.542564 9.826034 44 H 3.360269 5.081037 4.953761 9.799818 6.063670 45 H 2.558333 3.871798 3.485468 8.044571 4.414994 46 H 2.756293 4.798088 4.169254 8.518661 5.050780 47 H 2.703064 4.532838 4.421248 9.433385 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968315 9.000096 8.949855 7.850091 6.650121 27 C 8.627751 9.521521 9.269804 8.058639 6.990211 28 C 10.014050 10.905864 10.628788 9.396878 8.355504 29 C 10.780569 11.773512 11.623184 10.445103 9.320357 30 C 10.267466 11.363727 11.377371 10.291976 9.074167 31 C 8.911807 10.034682 10.111073 9.076994 7.824281 32 H 7.857760 8.289003 8.012320 7.262530 6.775616 33 H 9.011312 9.968470 10.027297 9.136160 8.088021 34 H 5.030850 5.921354 5.768619 4.661695 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261492 5.278810 5.290275 4.290412 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175352 8.952802 8.569354 7.307112 6.342391 42 H 11.859160 12.839657 12.659855 11.461980 10.360769 43 H 11.003044 12.152180 12.248667 11.208363 9.956997 44 H 7.009273 8.164467 8.485028 7.726634 6.497987 45 H 5.333813 6.431471 6.739754 6.042065 4.861273 46 H 6.415248 7.394214 7.256326 6.089868 4.862521 47 H 6.811410 7.960729 8.092713 7.110431 5.798613 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510032 5.415691 6.192595 6.978563 7.052516 33 H 3.027603 3.504097 3.871761 3.856793 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271858 8.290301 9.587220 10.018906 9.199185 37 H 8.272501 9.073954 10.447291 11.099692 10.461636 38 H 9.975710 10.540552 11.925865 12.764767 12.310680 39 H 8.076081 8.098265 9.380646 10.521393 10.511076 40 H 5.840839 6.068437 7.411620 8.423084 8.265744 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958907 4.029717 45 H 3.453155 4.465322 5.684105 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491668 5.258170 47 H 4.009354 4.749059 5.679861 6.002818 5.434002 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367512 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980530 4.932080 0.000000 35 H 2.821924 7.100082 4.716075 3.479358 0.000000 36 H 7.828974 8.726824 8.489364 5.173016 5.219205 37 H 9.082143 8.318465 9.186210 5.559777 6.815246 38 H 10.966872 9.037740 10.804998 6.943635 8.936748 39 H 9.374894 7.315601 9.416683 4.961796 8.060793 40 H 7.074124 6.428910 7.512076 2.703585 5.604223 41 H 3.371227 5.059700 4.087945 3.175956 4.531262 42 H 3.392060 7.736267 4.618906 6.934167 6.071241 43 H 2.137743 7.857258 3.943005 6.552919 4.572524 44 H 2.796421 5.163136 2.685932 3.641472 2.566121 45 H 4.096027 4.612437 3.793749 2.552435 3.055010 46 H 4.260371 7.308495 6.156624 2.616857 3.063773 47 H 4.433686 8.528814 6.746335 3.864069 2.517577 48 H 3.080085 7.765530 5.621139 3.718297 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304075 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992853 7.244898 5.378722 42 H 11.087038 12.184219 13.835384 11.496066 9.443885 43 H 9.714278 11.113979 13.068405 11.479267 9.188699 44 H 5.967046 7.011936 8.965513 8.253123 6.074410 45 H 4.770644 5.427628 7.243602 6.626999 4.574450 46 H 5.814310 6.861339 8.425341 6.309381 3.968379 47 H 5.432834 7.012118 8.900825 7.515788 5.117378 48 H 6.732154 8.111852 9.907824 8.018692 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955475 4.508712 0.000000 45 H 4.539957 7.164072 6.067123 1.773242 0.000000 46 H 3.523947 6.455651 6.093238 4.759039 4.400000 47 H 4.917066 6.926139 6.014924 4.912514 4.844433 48 H 3.562904 5.188876 4.586887 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970195718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426161392 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000010 -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 3.55D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2387 567. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000170 -0.000003057 -0.000001842 2 9 -0.000000504 -0.000001545 -0.000000967 3 9 0.000002180 0.000002695 0.000001289 4 8 0.000000639 0.000000852 0.000000217 5 7 -0.000002227 0.000000770 0.000000750 6 7 -0.000002029 0.000001268 0.000001374 7 7 -0.000002801 0.000002011 0.000001894 8 7 0.000000403 -0.000000944 -0.000000686 9 7 0.000000037 0.000001905 0.000001132 10 6 -0.000002743 0.000002480 0.000002024 11 6 -0.000002304 0.000001256 0.000001323 12 6 -0.000001453 -0.000000495 0.000000009 13 6 0.000000197 -0.000000105 -0.000000113 14 6 0.000000750 -0.000001319 -0.000000948 15 6 0.000002298 -0.000001041 -0.000001089 16 6 0.000000297 -0.000001648 -0.000001193 17 6 -0.000000432 -0.000002551 -0.000001644 18 6 -0.000000027 -0.000001411 -0.000000777 19 6 0.000000254 0.000001247 0.000000968 20 6 0.000000014 -0.000000717 -0.000000404 21 6 -0.000000729 -0.000001085 -0.000000671 22 6 -0.000000654 -0.000000476 -0.000000166 23 6 -0.000000072 0.000000681 0.000000391 24 6 0.000000777 0.000001043 0.000000462 25 6 0.000000733 0.000000362 0.000000089 26 6 0.000000545 0.000000211 0.000000098 27 6 0.000001294 0.000001281 0.000000530 28 6 0.000001331 0.000001678 0.000000853 29 6 0.000001182 0.000000920 0.000000364 30 6 0.000000544 -0.000000178 -0.000000224 31 6 0.000000066 -0.000000420 -0.000000370 32 1 -0.000003021 0.000003031 0.000002508 33 1 -0.000002292 0.000000730 0.000000927 34 1 0.000000568 0.000000385 0.000000276 35 1 0.000000342 -0.000001970 -0.000001329 36 1 -0.000000657 -0.000003189 -0.000001915 37 1 -0.000001304 -0.000001936 -0.000000993 38 1 -0.000001241 -0.000000763 -0.000000236 39 1 0.000001367 0.000001867 0.000000959 40 1 0.000001316 0.000000687 0.000000160 41 1 0.000001462 0.000001873 0.000000938 42 1 0.000001376 0.000001222 0.000000544 43 1 0.000000163 -0.000000754 -0.000000506 44 1 -0.000001834 -0.000001013 -0.000000321 45 1 -0.000001699 -0.000000593 -0.000000018 46 1 0.000002726 -0.000000412 -0.000000794 47 1 0.000002728 -0.000001918 -0.000001760 48 1 0.000002608 -0.000000915 -0.000001111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003189 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000044 Search for a local minimum. Step number 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= 4.27D-11 DEPred=-8.03D-12 R=-5.32D+00 Trust test=-5.32D+00 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.90705594D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976485D-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 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 -0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 -0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 -0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 -0.00000 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D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000020 0.000004 NO Predicted change in Energy=-9.612577D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995617 7.983398 6.705352 2 9 0 -2.015820 10.796383 2.824369 3 9 0 2.461926 9.478506 0.052754 4 8 0 1.049064 8.394231 4.505523 5 7 0 1.083578 11.158345 5.096594 6 7 0 2.107080 10.873412 5.928108 7 7 0 2.704410 12.485616 4.456992 8 7 0 -0.529294 7.361543 6.476197 9 7 0 3.815240 4.266417 11.913515 10 6 0 3.051365 11.696203 5.506304 11 6 0 1.457767 12.111904 4.225240 12 6 0 -0.144641 10.403712 5.144058 13 6 0 -0.084433 9.167515 4.203926 14 6 0 -1.387739 8.321464 4.371864 15 6 0 -1.376293 7.099202 3.446652 16 6 0 -1.519537 7.873709 5.799365 17 6 0 -2.201483 7.296359 8.061294 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016496 4.738406 11.211702 20 6 0 0.111992 6.451372 8.664039 21 6 0 -0.089768 6.418191 10.052231 22 6 0 0.857434 5.854176 10.892030 23 6 0 2.034937 5.317645 10.349718 24 6 0 2.252401 5.352656 8.964997 25 6 0 1.295644 5.915968 8.134337 26 6 0 0.061842 9.644871 2.768036 27 6 0 1.202561 9.324518 2.032186 28 6 0 1.349023 9.801982 0.737678 29 6 0 0.392159 10.601099 0.127939 30 6 0 -0.751289 10.927086 0.851525 31 6 0 -0.895471 10.448474 2.144774 32 1 0 4.023668 11.731616 5.978886 33 1 0 0.798714 12.498513 3.461028 34 1 0 0.851651 7.943407 5.351503 35 1 0 -2.242822 8.955941 4.124738 36 1 0 -2.739594 7.103876 8.978929 37 1 0 -0.985765 6.852630 10.484253 38 1 0 0.697632 5.833824 11.965117 39 1 0 3.164651 4.936616 8.549744 40 1 0 1.455228 5.938303 7.061678 41 1 0 1.971930 8.707474 2.479594 42 1 0 0.541109 10.957483 -0.885609 43 1 0 -1.532112 11.548534 0.425907 44 1 0 -0.974367 11.057402 4.872957 45 1 0 -0.277737 10.078344 6.177004 46 1 0 -0.497665 6.482880 3.650290 47 1 0 -2.273072 6.493704 3.600655 48 1 0 -1.346253 7.412241 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892333 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622497 4.241477 4.795726 0.000000 5 N 5.413707 3.860090 5.491997 2.826814 0.000000 6 N 5.915557 5.161147 6.049088 3.047866 1.349132 7 N 7.603644 5.272527 5.338429 4.413837 2.190396 8 N 2.553814 5.229123 7.395239 2.727859 4.349754 9 N 9.344982 12.619600 13.025935 8.920142 10.071299 10 C 7.196432 5.803345 5.916657 3.989209 2.080706 11 C 6.559585 3.969741 5.035152 3.750558 1.344824 12 C 4.052607 3.006070 5.794098 2.422947 1.442306 13 C 4.016747 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985707 5.900286 2.441551 3.831519 15 C 3.744748 3.803338 5.649032 2.946296 5.024929 16 C 1.735412 4.199871 7.172933 2.922787 4.249580 17 C 1.715008 6.301589 9.520812 4.941142 5.873330 18 C 2.541795 6.309950 8.755334 4.027015 5.291366 19 C 8.184294 11.505244 12.136647 7.887248 9.074487 20 C 3.980050 7.583433 9.425496 4.684663 5.985502 21 C 4.700578 8.667193 10.764117 5.997303 6.957308 22 C 6.075185 9.887779 11.541234 6.875760 7.859544 23 C 6.759742 10.151654 11.114070 6.677720 7.912911 24 C 6.290349 9.249821 9.823167 5.530471 7.073663 25 C 4.973046 7.935994 8.908641 4.401236 6.062621 26 C 5.254618 2.376096 3.627787 2.357450 2.959178 27 C 6.423533 3.626557 2.351142 2.646958 3.573189 28 C 7.602387 4.082313 1.346221 4.033410 4.572782 29 C 7.848041 3.620391 2.355802 4.946214 5.047388 30 C 6.926009 2.346963 3.614024 4.796700 4.630425 31 C 5.593397 1.355755 4.073021 3.684327 3.624058 32 H 7.990448 6.877577 6.529516 4.707144 3.122693 33 H 6.731185 3.350251 4.847994 4.242496 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233356 35 H 2.858690 2.264887 6.244100 3.361105 4.106096 36 H 2.451175 7.213672 10.600532 6.002525 6.791752 37 H 4.426989 8.676867 11.295927 6.500944 7.200571 38 H 6.776864 10.749098 12.581766 7.894602 8.699200 39 H 7.115726 9.692990 9.660301 5.725952 7.413839 40 H 4.911151 7.321469 7.916533 3.567980 5.590037 41 H 6.561848 4.514926 2.593094 2.248153 3.693864 42 H 8.886862 4.508634 2.599507 5.991042 6.010107 43 H 7.367732 2.559750 4.514045 5.766746 5.367439 44 H 4.110064 2.312892 6.126612 3.364782 2.072521 45 H 3.472006 3.844044 6.735874 2.718545 2.046183 46 H 4.221933 4.646853 5.538522 2.603278 5.143160 47 H 3.518580 4.379708 6.626980 3.932859 5.938334 48 H 4.645940 3.475777 4.927485 3.337078 5.216348 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425392 6.386717 0.000000 9 N 9.077186 11.152978 7.617034 0.000000 10 C 1.321581 1.358163 5.705356 9.840609 0.000000 11 C 2.203459 1.321926 5.619711 11.234720 2.086501 12 C 2.430145 3.594924 3.343253 9.958544 3.466441 13 C 3.268886 4.341830 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704049 6.832743 3.156639 10.327848 6.706618 16 C 4.708200 6.396357 1.304223 8.880047 5.965776 17 C 5.992454 7.999198 2.304994 7.760226 7.312934 18 C 5.202799 7.317350 1.376159 6.856218 6.506630 19 C 8.147496 10.283130 6.471358 1.163318 8.997983 20 C 5.569572 7.799486 2.454855 5.389542 6.791130 21 C 6.456278 8.713654 3.724394 4.831521 7.641307 22 C 7.169022 9.423218 4.867726 3.508992 8.243097 23 C 7.100872 9.303345 5.075132 2.592301 8.073276 24 C 6.302584 8.450180 4.238818 3.509436 7.269215 25 C 5.486541 7.659489 2.858237 4.832346 6.587885 26 C 3.959592 4.231498 4.394711 11.254136 4.543493 27 C 4.288990 4.257673 5.157695 11.403997 4.594830 28 C 5.353801 4.782496 6.512635 12.713145 5.406093 29 C 6.054508 5.257244 7.186388 13.811064 6.098971 30 C 5.826221 5.231660 6.663281 13.696180 6.059595 31 C 4.848660 4.738718 5.331459 12.483467 5.332375 32 H 2.100572 2.150609 6.330428 9.538997 1.081648 33 H 3.230984 2.150299 6.102729 12.178316 3.146632 34 H 3.239368 4.986434 1.873636 8.084747 4.352720 35 H 5.084337 6.086386 3.317777 10.925054 6.119327 36 H 6.856177 8.890907 3.348953 7.721970 8.166015 37 H 6.818419 9.037466 4.065940 5.637459 8.033591 38 H 7.989335 10.229636 5.828166 3.489829 9.034590 39 H 6.575483 8.599409 4.881095 3.491045 7.413998 40 H 5.105409 7.156267 2.511320 5.648468 6.174160 41 H 4.074531 4.326776 4.903110 10.588657 4.388468 42 H 6.991858 5.963091 8.262732 14.809048 6.906783 43 H 6.631269 5.922490 7.425802 14.614669 6.844012 44 H 3.262286 3.968151 4.053127 10.891615 4.125010 45 H 2.526150 4.200786 2.744777 9.134469 3.761678 46 H 5.590163 6.851051 2.959526 9.580958 6.574126 47 H 6.616995 7.836559 3.473133 10.541917 7.684213 48 H 6.029466 6.810228 4.157805 11.271592 6.880551 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323893 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810790 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953079 2.505770 1.501871 2.481056 17 C 7.162046 4.732494 4.781465 3.914705 4.691986 18 C 6.617675 4.331325 4.226762 3.662040 4.345549 19 C 10.276612 8.882836 8.851084 8.889262 9.228539 20 C 7.318174 5.298784 5.225765 4.916219 5.464047 21 C 8.292591 6.322780 6.462312 6.129743 6.764066 22 C 9.163278 7.398758 7.523036 7.323994 7.872311 23 C 9.165387 7.597205 7.555394 7.514811 7.903338 24 C 8.293623 6.771894 6.533126 6.569727 6.831542 25 C 7.327820 5.581759 5.284440 5.209910 5.523919 26 C 3.187210 2.502790 1.520213 2.534749 3.001530 27 C 3.555860 3.558561 2.529320 3.631785 3.688255 28 C 4.184573 4.691407 3.804238 4.784256 4.697968 29 C 4.495100 5.048620 4.346950 5.135725 5.138537 30 C 4.203056 4.366668 3.844397 4.425734 4.666692 31 C 3.554303 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453659 5.157673 6.595073 7.551890 33 H 1.080665 2.847929 3.525251 4.801868 5.820946 34 H 4.360299 2.662467 1.921360 2.473356 3.050389 35 H 4.864623 2.745435 2.170178 1.093068 2.158276 36 H 8.080579 5.685854 5.840303 4.953290 5.697780 37 H 8.532647 6.468025 6.753784 6.299235 7.052740 38 H 9.994889 8.253493 8.482995 8.258004 8.858137 39 H 8.549827 7.241494 6.880638 7.045291 7.165088 40 H 6.794023 5.116319 4.578768 4.582251 4.736413 41 H 3.860283 3.802166 2.722791 3.875186 3.838272 42 H 5.319185 6.093751 5.431267 6.189513 6.109931 43 H 4.867411 5.049420 4.694513 5.099548 5.380124 44 H 2.728881 1.090528 2.193457 2.811997 4.226492 45 H 3.310095 1.091126 2.181745 2.752683 4.187712 46 H 5.986668 4.210568 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217454 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752678 8.693908 29 C 6.577105 8.976993 8.524247 12.810469 9.495459 30 C 5.864677 8.201586 7.933836 12.642359 9.045035 31 C 4.513858 6.829840 6.574511 11.406908 7.713147 32 H 6.755946 7.922148 7.025870 8.792140 7.098749 33 H 5.677228 7.564789 7.155650 11.189761 8.006923 34 H 2.414120 4.133191 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746924 2.727942 4.584455 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766757 4.026796 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648540 6.840814 42 H 7.644921 10.048519 9.604235 13.825679 10.568111 43 H 6.509880 8.765169 8.638858 13.542564 9.826035 44 H 3.360259 5.081019 4.953750 9.799815 6.063662 45 H 2.558338 3.871794 3.485467 8.044569 4.414992 46 H 2.756293 4.798093 4.169254 8.518654 5.050778 47 H 2.703065 4.532845 4.421249 9.433379 5.597159 48 H 3.435157 5.726939 5.397136 10.189863 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968309 9.000090 8.949854 7.850095 6.650126 27 C 8.627744 9.521514 9.269801 8.058642 6.990216 28 C 10.014043 10.905857 10.628785 9.396881 8.355508 29 C 10.780563 11.773505 11.623182 10.445106 9.320362 30 C 10.267460 11.363722 11.377371 10.291981 9.074172 31 C 8.911802 10.034677 10.111073 9.076999 7.824287 32 H 7.857797 8.289049 8.012381 7.262601 6.775681 33 H 9.011307 9.968473 10.027320 9.136200 8.088056 34 H 5.030845 5.921349 5.768618 4.661699 3.471571 35 H 6.797867 8.064043 8.383722 7.524546 6.151347 36 H 2.940021 4.261493 5.278809 5.290272 4.290409 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175344 8.952793 8.569350 7.307115 6.342396 42 H 11.859154 12.839650 12.659853 11.461983 10.360774 43 H 11.003040 12.152176 12.248666 11.208367 9.957002 44 H 7.009256 8.164454 8.485024 7.726639 6.497992 45 H 5.333801 6.431460 6.739752 6.042072 4.861281 46 H 6.415248 7.394211 7.256320 6.089858 4.862512 47 H 6.811414 7.960730 8.092707 7.110419 5.798602 48 H 7.818390 8.910807 8.889411 7.764957 6.488747 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382791 2.726834 2.397688 1.386489 32 H 5.510003 5.415645 6.192534 6.978504 7.052469 33 H 3.027621 3.504130 3.871790 3.856806 3.417807 34 H 3.192660 3.612266 4.998905 5.878782 5.632190 35 H 2.761655 4.047874 5.008923 5.062022 4.101708 36 H 7.271856 8.290300 9.587220 10.018906 9.199185 37 H 8.272490 9.073942 10.447279 11.099682 10.461626 38 H 9.975701 10.540541 11.925854 12.764757 12.310672 39 H 8.076090 8.098273 9.380653 10.521400 10.511084 40 H 5.840851 6.068449 7.411631 8.423094 8.265754 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906603 4.958912 4.029723 45 H 3.453155 4.465316 5.684100 6.108455 5.413441 46 H 3.330106 3.685639 4.786440 5.491673 5.258173 47 H 4.009356 4.749066 5.679869 6.002825 5.434006 48 H 2.665144 3.207547 3.967100 4.283930 3.886534 31 32 33 34 35 31 C 0.000000 32 H 6.367480 0.000000 33 H 2.967397 4.162700 0.000000 34 H 4.428420 4.980545 4.932107 0.000000 35 H 2.821926 7.100080 4.716064 3.479359 0.000000 36 H 7.828972 8.726853 8.489344 5.173015 5.219205 37 H 9.082134 8.318489 9.186187 5.559768 6.815243 38 H 10.966865 9.037778 10.804991 6.943628 8.936746 39 H 9.374903 7.315684 9.416738 4.961804 8.060794 40 H 7.074134 6.428981 7.512126 2.703599 5.604224 41 H 3.371227 5.059655 4.087985 3.175954 4.531265 42 H 3.392061 7.736201 4.618917 6.934166 6.071245 43 H 2.137743 7.857213 3.942990 6.552919 4.572526 44 H 2.796427 5.163139 2.685919 3.641471 2.566115 45 H 4.096031 4.612445 3.793743 2.552435 3.055019 46 H 4.260371 7.308491 6.156643 2.616853 3.063772 47 H 4.433687 8.528813 6.746340 3.864066 2.517577 48 H 3.080086 7.765513 5.621150 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757199 4.302147 4.962720 2.477870 0.000000 41 H 8.186046 8.732868 9.992840 7.244906 5.378735 42 H 11.087039 12.184208 13.835374 11.496073 9.443895 43 H 9.714277 11.113970 13.068398 11.479275 9.188708 44 H 5.967026 7.011910 8.965494 8.253135 6.074423 45 H 4.770638 5.427608 7.243587 6.627012 4.574468 46 H 5.814316 6.861341 8.425340 6.309368 3.968365 47 H 5.432843 7.012126 8.900829 7.515772 5.117360 48 H 6.732159 8.111853 9.907823 8.018683 5.635093 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955480 4.508718 0.000000 45 H 4.539948 7.164071 6.067127 1.773242 0.000000 46 H 3.523954 6.455657 6.093240 4.759034 4.400001 47 H 4.917072 6.926147 6.014927 4.912508 4.844439 48 H 3.562911 5.188884 4.586889 4.420656 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970682982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426648303 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000011 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 2386. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2771 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2790 2671. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000268 -0.000002997 -0.000001955 2 9 -0.000000488 -0.000001564 -0.000000827 3 9 0.000002069 0.000002701 0.000001349 4 8 0.000000627 0.000000668 0.000000528 5 7 -0.000001864 0.000000622 0.000000919 6 7 -0.000002445 0.000001570 0.000001373 7 7 -0.000002856 0.000002312 0.000002025 8 7 0.000000485 -0.000000863 -0.000000630 9 7 0.000000141 0.000001869 0.000001226 10 6 -0.000002668 0.000002130 0.000001936 11 6 -0.000002390 0.000001087 0.000001059 12 6 -0.000001399 -0.000000212 0.000000093 13 6 0.000000064 -0.000000200 -0.000000122 14 6 0.000000783 -0.000001231 -0.000000999 15 6 0.000002301 -0.000001205 -0.000001252 16 6 0.000000415 -0.000001596 -0.000001039 17 6 -0.000000298 -0.000002611 -0.000001525 18 6 0.000000032 -0.000001425 -0.000001033 19 6 0.000000004 0.000001333 0.000000783 20 6 0.000000017 -0.000000719 -0.000000528 21 6 -0.000000688 -0.000001157 -0.000000512 22 6 -0.000000796 -0.000000403 -0.000000124 23 6 0.000000143 0.000000610 0.000000344 24 6 0.000000796 0.000001046 0.000000514 25 6 0.000000749 0.000000398 0.000000104 26 6 0.000000481 0.000000217 -0.000000026 27 6 0.000001076 0.000001323 0.000000678 28 6 0.000001651 0.000001605 0.000000653 29 6 0.000001092 0.000000938 0.000000397 30 6 0.000000394 -0.000000136 -0.000000165 31 6 0.000000284 -0.000000567 -0.000000341 32 1 -0.000002983 0.000003041 0.000002571 33 1 -0.000002273 0.000000713 0.000000897 34 1 0.000000529 0.000000533 0.000000088 35 1 0.000000379 -0.000001954 -0.000001329 36 1 -0.000000768 -0.000003180 -0.000001902 37 1 -0.000001320 -0.000001968 -0.000000990 38 1 -0.000001262 -0.000000780 -0.000000248 39 1 0.000001365 0.000001898 0.000000938 40 1 0.000001330 0.000000676 0.000000210 41 1 0.000001466 0.000001887 0.000000905 42 1 0.000001400 0.000001228 0.000000485 43 1 0.000000186 -0.000000743 -0.000000522 44 1 -0.000001819 -0.000001008 -0.000000261 45 1 -0.000001712 -0.000000689 -0.000000134 46 1 0.000002700 -0.000000399 -0.000000785 47 1 0.000002735 -0.000001881 -0.000001745 48 1 0.000002602 -0.000000919 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003180 RMS 0.000001353 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 0.000000043 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= -4.50D-11 DEPred=-9.61D-12 R= 4.68D+00 Trust test= 4.68D+00 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.98480300D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.927801D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983389 6.705347 2 9 0 -2.015821 10.796391 2.824373 3 9 0 2.461906 9.478493 0.052737 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107067 10.873409 5.928142 7 7 0 2.704442 12.485587 4.457015 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815247 4.266435 11.913518 10 6 0 3.051368 11.696185 5.506345 11 6 0 1.457801 12.111881 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446650 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201484 7.296351 8.061289 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211703 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089775 6.418178 10.052226 22 6 0 0.857428 5.854167 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252416 5.352685 8.964999 25 6 0 1.295658 5.915993 8.134337 26 6 0 0.061837 9.644873 2.768031 27 6 0 1.202550 9.324513 2.032176 28 6 0 1.349008 9.801974 0.737666 29 6 0 0.392144 10.601094 0.127931 30 6 0 -0.751299 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144772 32 1 0 4.023662 11.731597 5.978948 33 1 0 0.798767 12.498483 3.461010 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955947 4.124738 36 1 0 -2.739598 7.103862 8.978921 37 1 0 -0.985781 6.852601 10.484247 38 1 0 0.697618 5.833801 11.965113 39 1 0 3.164674 4.936662 8.549747 40 1 0 1.455249 5.938340 7.061680 41 1 0 1.971919 8.707468 2.479581 42 1 0 0.541090 10.957475 -0.885619 43 1 0 -1.532122 11.548537 0.425907 44 1 0 -0.974360 11.057413 4.872949 45 1 0 -0.277746 10.078347 6.176999 46 1 0 -0.497671 6.482884 3.650286 47 1 0 -2.273078 6.493710 3.600654 48 1 0 -1.346260 7.412246 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622498 4.241476 4.795728 0.000000 5 N 5.413712 3.860098 5.492014 2.826806 0.000000 6 N 5.915546 5.161155 6.049139 3.047873 1.349132 7 N 7.603649 5.272550 5.338455 4.413818 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349740 9 N 9.344982 12.619597 13.025943 8.920143 10.071277 10 C 7.196424 5.803362 5.916711 3.989204 2.080706 11 C 6.559598 3.969760 5.035151 3.750535 1.344824 12 C 4.052616 3.006065 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744742 3.803340 5.649022 2.946299 5.024929 16 C 1.735412 4.199871 7.172930 2.922786 4.249574 17 C 1.715008 6.301590 9.520811 4.941144 5.873329 18 C 2.541795 6.309949 8.755334 4.027015 5.291357 19 C 8.184294 11.505241 12.136654 7.887249 9.074466 20 C 3.980050 7.583431 9.425497 4.684663 5.985487 21 C 4.700577 8.667195 10.764125 5.997309 6.957305 22 C 6.075184 9.887780 11.541243 6.875766 7.859537 23 C 6.759742 10.151651 11.114075 6.677721 7.912891 24 C 6.290350 9.249815 9.823166 5.530465 7.073631 25 C 4.973048 7.935988 8.908637 4.401229 6.062589 26 C 5.254619 2.376095 3.627787 2.357451 2.959187 27 C 6.423532 3.626557 2.351142 2.646960 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848039 3.620392 2.355802 4.946215 5.047406 30 C 6.926009 2.346963 3.614025 4.796701 4.630441 31 C 5.593398 1.355755 4.073021 3.684327 3.624070 32 H 7.990434 6.877594 6.529589 4.707145 3.122692 33 H 6.731208 3.350273 4.847959 4.242464 2.133606 34 H 4.078723 4.769511 5.746849 0.978721 3.233342 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213674 10.600532 6.002527 6.791753 37 H 4.426988 8.676874 11.295940 6.500955 7.200581 38 H 6.776863 10.749101 12.581780 7.894610 8.699201 39 H 7.115727 9.692980 9.660295 5.725942 7.413797 40 H 4.911154 7.321459 7.916522 3.567964 5.589994 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886859 4.508634 2.599507 5.991044 6.010126 43 H 7.367732 2.559751 4.514045 5.766747 5.367455 44 H 4.110085 2.312885 6.126610 3.364782 2.072522 45 H 3.472008 3.844033 6.735882 2.718547 2.046182 46 H 4.221926 4.646855 5.538513 2.603281 5.143157 47 H 3.518569 4.379710 6.626969 3.932861 5.938333 48 H 4.645934 3.475780 4.927474 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425370 6.386694 0.000000 9 N 9.077153 11.152927 7.617036 0.000000 10 C 1.321581 1.358163 5.705330 9.840556 0.000000 11 C 2.203459 1.321926 5.619695 11.234686 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268895 4.341827 2.936434 9.933076 4.233641 14 C 4.598705 5.838929 2.467103 10.019529 5.690470 15 C 5.704055 6.832742 3.156643 10.327855 6.706622 16 C 4.708187 6.396348 1.304223 8.880048 5.965763 17 C 5.992435 7.999191 2.304994 7.760226 7.312915 18 C 5.202775 7.317330 1.376159 6.856218 6.506602 19 C 8.147463 10.283081 6.471359 1.163318 8.997932 20 C 5.569543 7.799455 2.454855 5.389543 6.791093 21 C 6.456258 8.713638 3.724396 4.831521 7.641281 22 C 7.168999 9.423193 4.867727 3.508992 8.243065 23 C 7.100839 9.303300 5.075133 2.592301 8.073227 24 C 6.302541 8.450120 4.238818 3.509437 7.269154 25 C 5.486498 7.659435 2.858236 4.832347 6.587828 26 C 3.959617 4.231511 4.394710 11.254137 4.543517 27 C 4.289029 4.257688 5.157694 11.404001 4.594867 28 C 5.353846 4.782524 6.512634 12.713150 5.406141 29 C 6.054549 5.257281 7.186386 13.811068 6.099020 30 C 5.826252 5.231697 6.663280 13.696182 6.059635 31 C 4.848682 4.738743 5.331457 12.483467 5.332403 32 H 2.100572 2.150610 6.330398 9.538931 1.081648 33 H 3.230984 2.150300 6.102717 12.178286 3.146632 34 H 3.239361 4.986409 1.873634 8.084749 4.352703 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856158 8.890903 3.348953 7.721971 8.165996 37 H 6.818410 9.037467 4.065943 5.637458 8.033579 38 H 7.989319 10.229620 5.828168 3.489828 9.034565 39 H 6.575433 8.599334 4.881095 3.491046 7.413925 40 H 5.105358 7.156200 2.511319 5.648468 6.174094 41 H 4.074572 4.326779 4.903109 10.588663 4.388501 42 H 6.991902 5.963133 8.262730 14.809052 6.906837 43 H 6.631296 5.922530 7.425801 14.614670 6.844051 44 H 3.262282 3.968156 4.053133 10.891617 4.125010 45 H 2.526141 4.200785 2.744772 9.134471 3.761672 46 H 5.590170 6.851042 2.959531 9.580966 6.574127 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029479 6.810233 4.157808 11.271599 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732502 4.781468 3.914705 4.691982 18 C 6.617666 4.331328 4.226764 3.662040 4.345549 19 C 10.276580 8.882834 8.851085 8.889264 9.228545 20 C 7.318156 5.298785 5.225766 4.916220 5.464049 21 C 8.292587 6.322790 6.462319 6.129745 6.764066 22 C 9.163267 7.398766 7.523041 7.323996 7.872313 23 C 9.165358 7.597204 7.555395 7.514812 7.903343 24 C 8.293579 6.771884 6.533122 6.569728 6.831550 25 C 7.327780 5.581748 5.284434 5.209910 5.523926 26 C 3.187210 2.502791 1.520213 2.534748 3.001528 27 C 3.555854 3.558565 2.529320 3.631781 3.688249 28 C 4.184577 4.691411 3.804238 4.784252 4.697961 29 C 4.495114 5.048623 4.346950 5.135721 5.138530 30 C 4.203075 4.366668 3.844396 4.425732 4.666689 31 C 3.554317 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551896 33 H 1.080665 2.847930 3.525236 4.801866 5.820936 34 H 4.360274 2.662464 1.921359 2.473355 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080587 5.685863 5.840306 4.953290 5.697775 37 H 8.532660 6.468044 6.753795 6.299238 7.052737 38 H 9.994888 8.253506 8.483004 8.258007 8.858137 39 H 8.549768 7.241477 6.880629 7.045291 7.165098 40 H 6.793968 5.116299 4.578756 4.582250 4.736424 41 H 3.860269 3.802171 2.722792 3.875182 3.838266 42 H 5.319201 6.093754 5.431267 6.189509 6.109924 43 H 4.867436 5.049419 4.694512 5.099547 5.380122 44 H 2.728889 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760415 2.481901 3.717278 1.402952 26 C 3.850549 6.217455 5.715872 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420478 7.309295 28 C 6.129235 8.515843 7.875813 11.752682 8.693909 29 C 6.577103 8.976993 8.524247 12.810472 9.495459 30 C 5.864676 8.201587 7.933835 12.642360 9.045035 31 C 4.513857 6.829841 6.574511 11.406908 7.713146 32 H 6.755929 7.922121 7.025835 8.792076 7.098702 33 H 5.677229 7.564803 7.155648 11.189734 8.006912 34 H 2.414118 4.133192 3.109911 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862469 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648545 6.840816 42 H 7.644918 10.048518 9.604234 13.825682 10.568112 43 H 6.509879 8.765169 8.638858 13.542564 9.826034 44 H 3.360269 5.081037 4.953761 9.799818 6.063670 45 H 2.558333 3.871798 3.485468 8.044571 4.414994 46 H 2.756293 4.798088 4.169254 8.518661 5.050780 47 H 2.703064 4.532838 4.421248 9.433385 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968315 9.000096 8.949856 7.850091 6.650121 27 C 8.627751 9.521521 9.269804 8.058639 6.990211 28 C 10.014050 10.905865 10.628788 9.396878 8.355504 29 C 10.780569 11.773512 11.623185 10.445103 9.320357 30 C 10.267466 11.363727 11.377371 10.291976 9.074167 31 C 8.911807 10.034682 10.111073 9.076994 7.824282 32 H 7.857759 8.289003 8.012319 7.262530 6.775615 33 H 9.011312 9.968470 10.027297 9.136160 8.088020 34 H 5.030851 5.921354 5.768619 4.661695 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261492 5.278810 5.290275 4.290412 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175352 8.952802 8.569355 7.307112 6.342392 42 H 11.859160 12.839657 12.659856 11.461980 10.360769 43 H 11.003044 12.152180 12.248667 11.208363 9.956997 44 H 7.009273 8.164467 8.485028 7.726634 6.497987 45 H 5.333813 6.431471 6.739754 6.042065 4.861273 46 H 6.415248 7.394214 7.256326 6.089868 4.862521 47 H 6.811410 7.960729 8.092713 7.110431 5.798613 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510033 5.415692 6.192596 6.978564 7.052517 33 H 3.027603 3.504096 3.871761 3.856792 3.417809 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271858 8.290301 9.587220 10.018905 9.199185 37 H 8.272501 9.073954 10.447291 11.099692 10.461636 38 H 9.975710 10.540553 11.925865 12.764767 12.310680 39 H 8.076082 8.098265 9.380646 10.521393 10.511076 40 H 5.840840 6.068437 7.411620 8.423084 8.265744 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906601 4.958907 4.029717 45 H 3.453155 4.465322 5.684105 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491668 5.258170 47 H 4.009354 4.749059 5.679861 6.002818 5.434002 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367512 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980530 4.932079 0.000000 35 H 2.821924 7.100082 4.716075 3.479358 0.000000 36 H 7.828974 8.726824 8.489364 5.173016 5.219205 37 H 9.082143 8.318464 9.186210 5.559777 6.815246 38 H 10.966872 9.037739 10.804998 6.943635 8.936748 39 H 9.374894 7.315601 9.416682 4.961797 8.060793 40 H 7.074124 6.428910 7.512075 2.703585 5.604223 41 H 3.371227 5.059701 4.087945 3.175956 4.531262 42 H 3.392060 7.736268 4.618906 6.934167 6.071241 43 H 2.137743 7.857258 3.943005 6.552919 4.572524 44 H 2.796421 5.163136 2.685932 3.641471 2.566121 45 H 4.096027 4.612437 3.793749 2.552435 3.055009 46 H 4.260371 7.308496 6.156624 2.616857 3.063773 47 H 4.433686 8.528815 6.746335 3.864069 2.517577 48 H 3.080085 7.765530 5.621139 3.718297 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304075 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992853 7.244899 5.378722 42 H 11.087038 12.184219 13.835384 11.496066 9.443885 43 H 9.714277 11.113978 13.068405 11.479267 9.188699 44 H 5.967046 7.011936 8.965513 8.253123 6.074410 45 H 4.770644 5.427628 7.243602 6.627000 4.574450 46 H 5.814310 6.861339 8.425341 6.309381 3.968379 47 H 5.432834 7.012117 8.900825 7.515788 5.117378 48 H 6.732154 8.111852 9.907824 8.018693 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955475 4.508712 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523947 6.455651 6.093239 4.759040 4.400000 47 H 4.917065 6.926138 6.014924 4.912514 4.844433 48 H 3.562904 5.188876 4.586887 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970026634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425992317 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000011 -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 3149. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3149. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2392 71. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000168 -0.000003055 -0.000001847 2 9 -0.000000492 -0.000001548 -0.000000983 3 9 0.000002198 0.000002692 0.000001276 4 8 0.000000626 0.000000858 0.000000212 5 7 -0.000002196 0.000000738 0.000000808 6 7 -0.000002084 0.000001292 0.000001285 7 7 -0.000002711 0.000002053 0.000001872 8 7 0.000000365 -0.000000925 -0.000000725 9 7 0.000000097 0.000001868 0.000001184 10 6 -0.000002758 0.000002462 0.000002066 11 6 -0.000002384 0.000001196 0.000001366 12 6 -0.000001425 -0.000000476 0.000000009 13 6 0.000000199 -0.000000085 -0.000000129 14 6 0.000000743 -0.000001322 -0.000000937 15 6 0.000002299 -0.000001030 -0.000001081 16 6 0.000000331 -0.000001671 -0.000001186 17 6 -0.000000469 -0.000002544 -0.000001632 18 6 -0.000000016 -0.000001405 -0.000000799 19 6 -0.000000068 0.000001441 0.000000684 20 6 0.000000018 -0.000000720 -0.000000403 21 6 -0.000000721 -0.000001095 -0.000000597 22 6 -0.000000453 -0.000000572 -0.000000231 23 6 0.000000044 0.000000612 0.000000497 24 6 0.000000757 0.000001029 0.000000679 25 6 0.000000805 0.000000324 0.000000085 26 6 0.000000552 0.000000208 0.000000092 27 6 0.000001278 0.000001283 0.000000546 28 6 0.000001323 0.000001670 0.000000877 29 6 0.000001183 0.000000929 0.000000346 30 6 0.000000533 -0.000000177 -0.000000210 31 6 0.000000064 -0.000000428 -0.000000351 32 1 -0.000003013 0.000003038 0.000002500 33 1 -0.000002295 0.000000745 0.000000913 34 1 0.000000578 0.000000379 0.000000278 35 1 0.000000343 -0.000001975 -0.000001329 36 1 -0.000000657 -0.000003193 -0.000001902 37 1 -0.000001322 -0.000001923 -0.000000999 38 1 -0.000001263 -0.000000747 -0.000000275 39 1 0.000001324 0.000001888 0.000000946 40 1 0.000001304 0.000000694 0.000000142 41 1 0.000001463 0.000001875 0.000000933 42 1 0.000001376 0.000001223 0.000000541 43 1 0.000000162 -0.000000753 -0.000000509 44 1 -0.000001832 -0.000001021 -0.000000320 45 1 -0.000001701 -0.000000585 -0.000000027 46 1 0.000002724 -0.000000412 -0.000000796 47 1 0.000002728 -0.000001922 -0.000001763 48 1 0.000002608 -0.000000917 -0.000001110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003193 RMS 0.000001352 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 0.000000049 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= 7.00D-11 DEPred=-9.93D-12 R=-7.05D+00 Trust test=-7.05D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-3.61177389D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976485D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 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R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 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0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.157894D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995617 7.983398 6.705352 2 9 0 -2.015820 10.796382 2.824368 3 9 0 2.461928 9.478508 0.052755 4 8 0 1.049064 8.394231 4.505523 5 7 0 1.083578 11.158345 5.096595 6 7 0 2.107080 10.873412 5.928107 7 7 0 2.704409 12.485617 4.456992 8 7 0 -0.529294 7.361542 6.476197 9 7 0 3.815240 4.266417 11.913515 10 6 0 3.051364 11.696203 5.506303 11 6 0 1.457766 12.111905 4.225241 12 6 0 -0.144642 10.403711 5.144058 13 6 0 -0.084434 9.167515 4.203927 14 6 0 -1.387739 8.321464 4.371863 15 6 0 -1.376292 7.099201 3.446652 16 6 0 -1.519538 7.873709 5.799365 17 6 0 -2.201483 7.296360 8.061294 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016496 4.738406 11.211701 20 6 0 0.111992 6.451372 8.664039 21 6 0 -0.089766 6.418193 10.052231 22 6 0 0.857435 5.854178 10.892030 23 6 0 2.034936 5.317645 10.349718 24 6 0 2.252400 5.352653 8.964997 25 6 0 1.295643 5.915965 8.134337 26 6 0 0.061842 9.644871 2.768036 27 6 0 1.202561 9.324518 2.032187 28 6 0 1.349024 9.801983 0.737679 29 6 0 0.392160 10.601099 0.127939 30 6 0 -0.751289 10.927086 0.851525 31 6 0 -0.895471 10.448474 2.144774 32 1 0 4.023669 11.731615 5.978884 33 1 0 0.798711 12.498515 3.461030 34 1 0 0.851651 7.943407 5.351503 35 1 0 -2.242822 8.955941 4.124738 36 1 0 -2.739594 7.103877 8.978929 37 1 0 -0.985764 6.852634 10.484253 38 1 0 0.697634 5.833827 11.965117 39 1 0 3.164649 4.936613 8.549743 40 1 0 1.455226 5.938299 7.061677 41 1 0 1.971931 8.707475 2.479594 42 1 0 0.541110 10.957484 -0.885609 43 1 0 -1.532112 11.548534 0.425907 44 1 0 -0.974368 11.057401 4.872957 45 1 0 -0.277737 10.078343 6.177004 46 1 0 -0.497665 6.482880 3.650290 47 1 0 -2.273072 6.493703 3.600654 48 1 0 -1.346252 7.412241 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892332 0.000000 3 F 8.733682 5.428523 0.000000 4 O 4.622497 4.241477 4.795725 0.000000 5 N 5.413706 3.860090 5.491996 2.826815 0.000000 6 N 5.915557 5.161146 6.049085 3.047865 1.349132 7 N 7.603643 5.272526 5.338428 4.413838 2.190396 8 N 2.553814 5.229123 7.395239 2.727859 4.349755 9 N 9.344982 12.619599 13.025934 8.920141 10.071299 10 C 7.196431 5.803345 5.916654 3.989209 2.080706 11 C 6.559584 3.969741 5.035152 3.750560 1.344824 12 C 4.052606 3.006071 5.794098 2.422947 1.442306 13 C 4.016746 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985707 5.900287 2.441551 3.831519 15 C 3.744749 3.803337 5.649032 2.946296 5.024929 16 C 1.735412 4.199871 7.172933 2.922787 4.249580 17 C 1.715008 6.301589 9.520812 4.941142 5.873329 18 C 2.541795 6.309949 8.755334 4.027015 5.291366 19 C 8.184293 11.505243 12.136646 7.887247 9.074487 20 C 3.980050 7.583433 9.425496 4.684662 5.985502 21 C 4.700578 8.667192 10.764116 5.997302 6.957306 22 C 6.075185 9.887778 11.541233 6.875760 7.859542 23 C 6.759742 10.151654 11.114070 6.677720 7.912911 24 C 6.290349 9.249821 9.823168 5.530472 7.073665 25 C 4.973046 7.935995 8.908641 4.401237 6.062622 26 C 5.254618 2.376096 3.627787 2.357450 2.959178 27 C 6.423533 3.626557 2.351142 2.646958 3.573188 28 C 7.602387 4.082313 1.346221 4.033410 4.572781 29 C 7.848041 3.620391 2.355802 4.946214 5.047387 30 C 6.926009 2.346963 3.614024 4.796700 4.630425 31 C 5.593397 1.355755 4.073021 3.684327 3.624058 32 H 7.990448 6.877576 6.529512 4.707143 3.122693 33 H 6.731183 3.350251 4.847997 4.242498 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233356 35 H 2.858690 2.264887 6.244100 3.361105 4.106096 36 H 2.451175 7.213672 10.600532 6.002525 6.791751 37 H 4.426989 8.676866 11.295926 6.500943 7.200568 38 H 6.776864 10.749096 12.581765 7.894601 8.699198 39 H 7.115726 9.692991 9.660302 5.725953 7.413841 40 H 4.911151 7.321470 7.916534 3.567982 5.590040 41 H 6.561848 4.514926 2.593094 2.248153 3.693863 42 H 8.886862 4.508634 2.599507 5.991042 6.010106 43 H 7.367731 2.559750 4.514045 5.766746 5.367439 44 H 4.110063 2.312892 6.126612 3.364782 2.072521 45 H 3.472005 3.844045 6.735874 2.718545 2.046183 46 H 4.221933 4.646853 5.538523 2.603278 5.143160 47 H 3.518581 4.379708 6.626980 3.932859 5.938334 48 H 4.645940 3.475777 4.927486 3.337078 5.216348 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425393 6.386718 0.000000 9 N 9.077186 11.152979 7.617034 0.000000 10 C 1.321581 1.358163 5.705356 9.840609 0.000000 11 C 2.203458 1.321926 5.619712 11.234720 2.086501 12 C 2.430145 3.594924 3.343253 9.958543 3.466441 13 C 3.268886 4.341830 2.936435 9.933074 4.233636 14 C 4.598706 5.838930 2.467103 10.019526 5.690471 15 C 5.704048 6.832743 3.156639 10.327848 6.706618 16 C 4.708200 6.396357 1.304223 8.880047 5.965776 17 C 5.992454 7.999197 2.304994 7.760226 7.312934 18 C 5.202799 7.317350 1.376159 6.856217 6.506630 19 C 8.147496 10.283130 6.471358 1.163318 8.997984 20 C 5.569573 7.799486 2.454855 5.389542 6.791131 21 C 6.456277 8.713653 3.724394 4.831521 7.641306 22 C 7.169021 9.423217 4.867726 3.508992 8.243097 23 C 7.100873 9.303345 5.075132 2.592301 8.073276 24 C 6.302586 8.450183 4.238818 3.509436 7.269218 25 C 5.486543 7.659491 2.858237 4.832346 6.587887 26 C 3.959591 4.231498 4.394711 11.254135 4.543491 27 C 4.288988 4.257672 5.157695 11.403996 4.594828 28 C 5.353798 4.782495 6.512635 12.713144 5.406090 29 C 6.054506 5.257242 7.186389 13.811063 6.098968 30 C 5.826220 5.231659 6.663281 13.696179 6.059593 31 C 4.848659 4.738717 5.331459 12.483466 5.332374 32 H 2.100572 2.150609 6.330429 9.538998 1.081648 33 H 3.230984 2.150299 6.102730 12.178316 3.146632 34 H 3.239368 4.986435 1.873637 8.084746 4.352721 35 H 5.084337 6.086386 3.317777 10.925054 6.119327 36 H 6.856177 8.890906 3.348953 7.721970 8.166014 37 H 6.818417 9.037464 4.065940 5.637459 8.033589 38 H 7.989333 10.229634 5.828166 3.489829 9.034588 39 H 6.575486 8.599413 4.881096 3.491044 7.414002 40 H 5.105412 7.156271 2.511321 5.648467 6.174164 41 H 4.074529 4.326776 4.903110 10.588656 4.388466 42 H 6.991856 5.963089 8.262732 14.809047 6.906780 43 H 6.631267 5.922489 7.425802 14.614668 6.844010 44 H 3.262286 3.968151 4.053127 10.891614 4.125010 45 H 2.526151 4.200786 2.744778 9.134468 3.761679 46 H 5.590162 6.851051 2.959526 9.580957 6.574126 47 H 6.616994 7.836559 3.473133 10.541916 7.684213 48 H 6.029465 6.810228 4.157804 11.271591 6.880551 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323893 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810790 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953079 2.505770 1.501871 2.481056 17 C 7.162045 4.732493 4.781465 3.914705 4.691986 18 C 6.617675 4.331325 4.226762 3.662040 4.345549 19 C 10.276612 8.882835 8.851083 8.889261 9.228539 20 C 7.318175 5.298784 5.225765 4.916219 5.464047 21 C 8.292589 6.322778 6.462311 6.129743 6.764066 22 C 9.163277 7.398756 7.523035 7.323994 7.872311 23 C 9.165387 7.597205 7.555394 7.514811 7.903337 24 C 8.293625 6.771895 6.533127 6.569727 6.831542 25 C 7.327823 5.581760 5.284440 5.209910 5.523918 26 C 3.187210 2.502790 1.520213 2.534750 3.001530 27 C 3.555860 3.558561 2.529320 3.631785 3.688256 28 C 4.184574 4.691407 3.804238 4.784256 4.697969 29 C 4.495100 5.048620 4.346950 5.135725 5.138537 30 C 4.203055 4.366668 3.844397 4.425734 4.666692 31 C 3.554303 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453659 5.157673 6.595073 7.551889 33 H 1.080665 2.847929 3.525252 4.801868 5.820948 34 H 4.360300 2.662467 1.921360 2.473356 3.050389 35 H 4.864623 2.745435 2.170178 1.093068 2.158276 36 H 8.080578 5.685853 5.840302 4.953290 5.697781 37 H 8.532644 6.468023 6.753782 6.299234 7.052740 38 H 9.994887 8.253491 8.482994 8.258004 8.858137 39 H 8.549830 7.241495 6.880639 7.045291 7.165087 40 H 6.794026 5.116321 4.578769 4.582251 4.736412 41 H 3.860284 3.802166 2.722791 3.875186 3.838273 42 H 5.319185 6.093751 5.431267 6.189514 6.109931 43 H 4.867411 5.049420 4.694513 5.099549 5.380124 44 H 2.728880 1.090528 2.193457 2.811997 4.226492 45 H 3.310095 1.091126 2.181745 2.752683 4.187712 46 H 5.986669 4.210568 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032219 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451260 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942847 3.760013 2.451290 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850549 6.217454 5.715871 10.202885 6.705506 27 C 4.868912 7.214643 6.516518 10.420473 7.309294 28 C 6.129238 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976993 8.524247 12.810468 9.495459 30 C 5.864677 8.201586 7.933836 12.642358 9.045035 31 C 4.513858 6.829839 6.574511 11.406907 7.713146 32 H 6.755946 7.922148 7.025870 8.792141 7.098750 33 H 5.677228 7.564787 7.155650 11.189761 8.006923 34 H 2.414120 4.133191 3.109911 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824488 2.746925 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766758 4.026796 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648539 6.840814 42 H 7.644921 10.048519 9.604235 13.825678 10.568111 43 H 6.509880 8.765168 8.638858 13.542563 9.826035 44 H 3.360259 5.081017 4.953750 9.799814 6.063661 45 H 2.558338 3.871793 3.485466 8.044568 4.414992 46 H 2.756293 4.798094 4.169254 8.518653 5.050778 47 H 2.703065 4.532846 4.421250 9.433378 5.597159 48 H 3.435157 5.726939 5.397136 10.189862 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968308 9.000090 8.949854 7.850095 6.650127 27 C 8.627743 9.521513 9.269800 8.058643 6.990216 28 C 10.014042 10.905856 10.628784 9.396881 8.355509 29 C 10.780562 11.773504 11.623182 10.445107 9.320363 30 C 10.267459 11.363721 11.377370 10.291981 9.074173 31 C 8.911801 10.034677 10.111073 9.076999 7.824287 32 H 7.857796 8.289048 8.012382 7.262604 6.775683 33 H 9.011306 9.968472 10.027321 9.136202 8.088058 34 H 5.030844 5.921348 5.768617 4.661699 3.471572 35 H 6.797866 8.064042 8.383722 7.524547 6.151347 36 H 2.940021 4.261493 5.278809 5.290272 4.290409 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175343 8.952792 8.569350 7.307115 6.342397 42 H 11.859153 12.839649 12.659852 11.461983 10.360774 43 H 11.003039 12.152175 12.248666 11.208368 9.957003 44 H 7.009255 8.164452 8.485023 7.726640 6.497992 45 H 5.333799 6.431459 6.739751 6.042072 4.861282 46 H 6.415248 7.394212 7.256319 6.089858 4.862511 47 H 6.811414 7.960731 8.092707 7.110419 5.798602 48 H 7.818390 8.910807 8.889411 7.764956 6.488747 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382791 2.726834 2.397688 1.386489 32 H 5.510002 5.415642 6.192531 6.978501 7.052467 33 H 3.027623 3.504133 3.871792 3.856808 3.417807 34 H 3.192660 3.612266 4.998905 5.878782 5.632190 35 H 2.761655 4.047874 5.008923 5.062022 4.101708 36 H 7.271856 8.290300 9.587220 10.018906 9.199184 37 H 8.272489 9.073941 10.447278 11.099680 10.461625 38 H 9.975700 10.540540 11.925852 12.764756 12.310670 39 H 8.076091 8.098274 9.380654 10.521401 10.511085 40 H 5.840852 6.068451 7.411632 8.423096 8.265755 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906603 4.958912 4.029723 45 H 3.453155 4.465316 5.684100 6.108455 5.413441 46 H 3.330106 3.685639 4.786440 5.491673 5.258173 47 H 4.009356 4.749066 5.679870 6.002826 5.434006 48 H 2.665144 3.207548 3.967101 4.283930 3.886534 31 32 33 34 35 31 C 0.000000 32 H 6.367479 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980545 4.932109 0.000000 35 H 2.821926 7.100079 4.716064 3.479359 0.000000 36 H 7.828972 8.726853 8.489342 5.173015 5.219205 37 H 9.082133 8.318487 9.186184 5.559767 6.815243 38 H 10.966863 9.037777 10.804988 6.943627 8.936746 39 H 9.374903 7.315688 9.416741 4.961805 8.060794 40 H 7.074135 6.428985 7.512130 2.703601 5.604225 41 H 3.371227 5.059652 4.087988 3.175954 4.531266 42 H 3.392061 7.736197 4.618918 6.934166 6.071246 43 H 2.137743 7.857211 3.942990 6.552919 4.572526 44 H 2.796427 5.163139 2.685918 3.641471 2.566115 45 H 4.096032 4.612445 3.793743 2.552435 3.055019 46 H 4.260371 7.308490 6.156645 2.616852 3.063772 47 H 4.433687 8.528813 6.746341 3.864066 2.517577 48 H 3.080086 7.765512 5.621152 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324875 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304071 4.963808 4.307660 0.000000 40 H 4.757199 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732866 9.992839 7.244907 5.378736 42 H 11.087038 12.184207 13.835372 11.496074 9.443897 43 H 9.714277 11.113968 13.068397 11.479275 9.188709 44 H 5.967025 7.011907 8.965492 8.253137 6.074424 45 H 4.770637 5.427605 7.243585 6.627013 4.574470 46 H 5.814317 6.861342 8.425340 6.309368 3.968364 47 H 5.432844 7.012127 8.900830 7.515771 5.117359 48 H 6.732160 8.111853 9.907823 8.018683 5.635093 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955480 4.508719 0.000000 45 H 4.539948 7.164070 6.067127 1.773242 0.000000 46 H 3.523954 6.455658 6.093240 4.759034 4.400001 47 H 4.917073 6.926147 6.014928 4.912508 4.844439 48 H 3.562912 5.188885 4.586889 4.420656 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327420 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8971278339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8427243639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000013 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 3.33D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2768 396. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2771 368. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000274 -0.000002994 -0.000001961 2 9 -0.000000492 -0.000001561 -0.000000818 3 9 0.000002061 0.000002701 0.000001353 4 8 0.000000628 0.000000658 0.000000538 5 7 -0.000001814 0.000000651 0.000000904 6 7 -0.000002457 0.000001571 0.000001397 7 7 -0.000002901 0.000002326 0.000002015 8 7 0.000000493 -0.000000868 -0.000000607 9 7 0.000000136 0.000001874 0.000001222 10 6 -0.000002661 0.000002097 0.000001947 11 6 -0.000002403 0.000001083 0.000001028 12 6 -0.000001404 -0.000000206 0.000000098 13 6 0.000000061 -0.000000214 -0.000000122 14 6 0.000000788 -0.000001233 -0.000001000 15 6 0.000002303 -0.000001209 -0.000001259 16 6 0.000000420 -0.000001586 -0.000001032 17 6 -0.000000278 -0.000002616 -0.000001520 18 6 0.000000039 -0.000001429 -0.000001035 19 6 0.000000095 0.000001275 0.000000865 20 6 0.000000007 -0.000000715 -0.000000543 21 6 -0.000000704 -0.000001149 -0.000000517 22 6 -0.000000880 -0.000000361 -0.000000107 23 6 0.000000150 0.000000609 0.000000340 24 6 0.000000796 0.000001057 0.000000429 25 6 0.000000731 0.000000410 0.000000088 26 6 0.000000483 0.000000216 -0.000000028 27 6 0.000001074 0.000001326 0.000000676 28 6 0.000001655 0.000001607 0.000000645 29 6 0.000001095 0.000000935 0.000000402 30 6 0.000000392 -0.000000135 -0.000000168 31 6 0.000000289 -0.000000570 -0.000000347 32 1 -0.000002980 0.000003042 0.000002574 33 1 -0.000002258 0.000000705 0.000000909 34 1 0.000000520 0.000000544 0.000000079 35 1 0.000000379 -0.000001951 -0.000001329 36 1 -0.000000771 -0.000003180 -0.000001907 37 1 -0.000001315 -0.000001973 -0.000000993 38 1 -0.000001265 -0.000000783 -0.000000234 39 1 0.000001379 0.000001893 0.000000932 40 1 0.000001330 0.000000675 0.000000218 41 1 0.000001467 0.000001887 0.000000903 42 1 0.000001400 0.000001227 0.000000486 43 1 0.000000187 -0.000000743 -0.000000522 44 1 -0.000001819 -0.000001005 -0.000000258 45 1 -0.000001713 -0.000000695 -0.000000131 46 1 0.000002699 -0.000000398 -0.000000784 47 1 0.000002733 -0.000001880 -0.000001744 48 1 0.000002601 -0.000000919 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003180 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000049 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= -6.59D-11 DEPred=-1.16D-11 R= 5.69D+00 Trust test= 5.69D+00 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-3.76672677D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976511D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 -0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 -0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 -0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 -0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 -0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06120 0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05364 -0.00000 0.00000 -0.00000 -0.00000 -3.05365 D13 0.09598 -0.00000 0.00000 -0.00000 -0.00000 0.09598 D14 -1.55611 -0.00000 0.00000 -0.00002 -0.00002 -1.55613 D15 2.58757 -0.00000 0.00000 -0.00003 -0.00003 2.58754 D16 0.53858 -0.00000 0.00000 -0.00003 -0.00003 0.53855 D17 1.47770 -0.00000 0.00000 -0.00002 -0.00002 1.47768 D18 -0.66181 -0.00000 0.00000 -0.00002 -0.00002 -0.66183 D19 -2.71080 -0.00000 0.00000 -0.00002 -0.00002 -2.71082 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00877 D27 3.13441 0.00000 0.00000 0.00001 0.00001 3.13441 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 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-0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000022 0.000004 NO Predicted change in Energy=-1.223979D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983389 6.705346 2 9 0 -2.015821 10.796391 2.824373 3 9 0 2.461905 9.478492 0.052736 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107067 10.873409 5.928143 7 7 0 2.704443 12.485586 4.457016 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815247 4.266436 11.913518 10 6 0 3.051368 11.696184 5.506347 11 6 0 1.457802 12.111880 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084436 9.167519 4.203922 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446649 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201484 7.296351 8.061288 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211703 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089775 6.418178 10.052226 22 6 0 0.857428 5.854167 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252416 5.352685 8.964999 25 6 0 1.295658 5.915993 8.134337 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202550 9.324513 2.032176 28 6 0 1.349008 9.801974 0.737666 29 6 0 0.392143 10.601094 0.127930 30 6 0 -0.751300 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144772 32 1 0 4.023662 11.731596 5.978950 33 1 0 0.798769 12.498482 3.461010 34 1 0 0.851650 7.943414 5.351499 35 1 0 -2.242823 8.955947 4.124738 36 1 0 -2.739598 7.103862 8.978921 37 1 0 -0.985782 6.852600 10.484247 38 1 0 0.697618 5.833801 11.965112 39 1 0 3.164674 4.936663 8.549747 40 1 0 1.455249 5.938341 7.061680 41 1 0 1.971919 8.707467 2.479581 42 1 0 0.541089 10.957475 -0.885620 43 1 0 -1.532123 11.548537 0.425907 44 1 0 -0.974359 11.057414 4.872949 45 1 0 -0.277747 10.078347 6.176999 46 1 0 -0.497671 6.482884 3.650286 47 1 0 -2.273078 6.493710 3.600654 48 1 0 -1.346260 7.412246 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622498 4.241475 4.795728 0.000000 5 N 5.413712 3.860098 5.492015 2.826805 0.000000 6 N 5.915545 5.161155 6.049141 3.047874 1.349132 7 N 7.603649 5.272550 5.338456 4.413817 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349740 9 N 9.344982 12.619597 13.025944 8.920143 10.071276 10 C 7.196424 5.803363 5.916713 3.989204 2.080706 11 C 6.559598 3.969760 5.035151 3.750534 1.344824 12 C 4.052616 3.006065 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744741 3.803340 5.649022 2.946299 5.024929 16 C 1.735412 4.199871 7.172930 2.922786 4.249574 17 C 1.715008 6.301590 9.520811 4.941144 5.873328 18 C 2.541795 6.309949 8.755334 4.027015 5.291356 19 C 8.184294 11.505241 12.136654 7.887249 9.074465 20 C 3.980050 7.583431 9.425497 4.684663 5.985487 21 C 4.700577 8.667195 10.764125 5.997309 6.957305 22 C 6.075184 9.887780 11.541244 6.875766 7.859537 23 C 6.759742 10.151651 11.114075 6.677721 7.912891 24 C 6.290350 9.249814 9.823166 5.530466 7.073630 25 C 4.973048 7.935988 8.908637 4.401229 6.062588 26 C 5.254619 2.376095 3.627787 2.357451 2.959188 27 C 6.423532 3.626557 2.351142 2.646960 3.573202 28 C 7.602385 4.082314 1.346221 4.033412 4.572800 29 C 7.848039 3.620392 2.355802 4.946215 5.047407 30 C 6.926009 2.346963 3.614025 4.796701 4.630442 31 C 5.593398 1.355755 4.073021 3.684327 3.624071 32 H 7.990433 6.877595 6.529592 4.707145 3.122692 33 H 6.731209 3.350274 4.847957 4.242463 2.133606 34 H 4.078723 4.769511 5.746849 0.978721 3.233341 35 H 2.858691 2.264887 6.244095 3.361104 4.106098 36 H 2.451174 7.213674 10.600532 6.002527 6.791752 37 H 4.426988 8.676874 11.295940 6.500955 7.200581 38 H 6.776863 10.749101 12.581780 7.894611 8.699200 39 H 7.115727 9.692980 9.660295 5.725942 7.413796 40 H 4.911154 7.321459 7.916522 3.567964 5.589993 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886859 4.508634 2.599507 5.991044 6.010127 43 H 7.367732 2.559751 4.514045 5.766747 5.367456 44 H 4.110086 2.312885 6.126610 3.364782 2.072522 45 H 3.472007 3.844033 6.735882 2.718547 2.046182 46 H 4.221926 4.646855 5.538513 2.603281 5.143157 47 H 3.518569 4.379710 6.626969 3.932861 5.938333 48 H 4.645934 3.475780 4.927473 3.337081 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425369 6.386693 0.000000 9 N 9.077152 11.152925 7.617035 0.000000 10 C 1.321581 1.358163 5.705329 9.840554 0.000000 11 C 2.203459 1.321926 5.619694 11.234685 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268896 4.341827 2.936434 9.933076 4.233642 14 C 4.598705 5.838929 2.467103 10.019529 5.690470 15 C 5.704055 6.832742 3.156643 10.327855 6.706622 16 C 4.708186 6.396348 1.304223 8.880048 5.965762 17 C 5.992434 7.999191 2.304994 7.760226 7.312914 18 C 5.202774 7.317330 1.376159 6.856218 6.506601 19 C 8.147462 10.283079 6.471359 1.163318 8.997930 20 C 5.569542 7.799454 2.454855 5.389543 6.791092 21 C 6.456257 8.713637 3.724396 4.831520 7.641279 22 C 7.168998 9.423192 4.867727 3.508992 8.243063 23 C 7.100838 9.303298 5.075133 2.592301 8.073225 24 C 6.302540 8.450119 4.238818 3.509436 7.269152 25 C 5.486497 7.659433 2.858236 4.832346 6.587827 26 C 3.959618 4.231511 4.394710 11.254137 4.543518 27 C 4.289031 4.257688 5.157694 11.404001 4.594868 28 C 5.353847 4.782525 6.512634 12.713150 5.406143 29 C 6.054551 5.257283 7.186386 13.811068 6.099022 30 C 5.826253 5.231698 6.663280 13.696182 6.059637 31 C 4.848683 4.738744 5.331457 12.483467 5.332404 32 H 2.100572 2.150610 6.330397 9.538928 1.081648 33 H 3.230984 2.150300 6.102717 12.178285 3.146632 34 H 3.239361 4.986408 1.873634 8.084749 4.352703 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856157 8.890903 3.348953 7.721971 8.165995 37 H 6.818409 9.037466 4.065943 5.637458 8.033578 38 H 7.989318 10.229619 5.828168 3.489828 9.034563 39 H 6.575432 8.599332 4.881095 3.491046 7.413923 40 H 5.105357 7.156198 2.511319 5.648467 6.174093 41 H 4.074574 4.326779 4.903109 10.588663 4.388502 42 H 6.991903 5.963135 8.262730 14.809053 6.906839 43 H 6.631297 5.922532 7.425801 14.614670 6.844053 44 H 3.262281 3.968156 4.053133 10.891617 4.125010 45 H 2.526141 4.200784 2.744772 9.134471 3.761672 46 H 5.590170 6.851042 2.959531 9.580966 6.574127 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029479 6.810233 4.157808 11.271599 6.880564 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732502 4.781468 3.914705 4.691982 18 C 6.617665 4.331328 4.226764 3.662040 4.345549 19 C 10.276579 8.882834 8.851085 8.889264 9.228545 20 C 7.318156 5.298785 5.225766 4.916220 5.464049 21 C 8.292587 6.322790 6.462319 6.129745 6.764066 22 C 9.163267 7.398766 7.523042 7.323996 7.872313 23 C 9.165357 7.597204 7.555395 7.514812 7.903343 24 C 8.293577 6.771884 6.533122 6.569728 6.831550 25 C 7.327778 5.581748 5.284434 5.209910 5.523926 26 C 3.187210 2.502791 1.520213 2.534748 3.001528 27 C 3.555854 3.558565 2.529320 3.631781 3.688249 28 C 4.184577 4.691411 3.804238 4.784252 4.697961 29 C 4.495115 5.048623 4.346950 5.135721 5.138530 30 C 4.203076 4.366668 3.844396 4.425732 4.666689 31 C 3.554318 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551897 33 H 1.080665 2.847931 3.525236 4.801866 5.820936 34 H 4.360274 2.662464 1.921359 2.473355 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080587 5.685863 5.840306 4.953290 5.697774 37 H 8.532659 6.468044 6.753795 6.299238 7.052737 38 H 9.994887 8.253506 8.483004 8.258007 8.858137 39 H 8.549767 7.241477 6.880629 7.045291 7.165098 40 H 6.793966 5.116299 4.578756 4.582250 4.736424 41 H 3.860268 3.802171 2.722792 3.875182 3.838265 42 H 5.319202 6.093754 5.431267 6.189509 6.109923 43 H 4.867437 5.049419 4.694512 5.099547 5.380122 44 H 2.728889 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217455 5.715872 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420478 7.309296 28 C 6.129235 8.515843 7.875813 11.752683 8.693910 29 C 6.577102 8.976993 8.524247 12.810472 9.495459 30 C 5.864676 8.201587 7.933835 12.642360 9.045035 31 C 4.513857 6.829841 6.574511 11.406908 7.713146 32 H 6.755928 7.922119 7.025833 8.792073 7.098700 33 H 5.677229 7.564804 7.155648 11.189733 8.006912 34 H 2.414118 4.133192 3.109911 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862469 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648546 6.840816 42 H 7.644917 10.048518 9.604234 13.825682 10.568112 43 H 6.509879 8.765169 8.638857 13.542564 9.826034 44 H 3.360270 5.081037 4.953762 9.799818 6.063670 45 H 2.558332 3.871798 3.485468 8.044571 4.414994 46 H 2.756293 4.798088 4.169254 8.518661 5.050780 47 H 2.703064 4.532838 4.421248 9.433385 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968315 9.000096 8.949856 7.850091 6.650121 27 C 8.627751 9.521522 9.269804 8.058639 6.990211 28 C 10.014051 10.905865 10.628789 9.396879 8.355504 29 C 10.780570 11.773512 11.623185 10.445103 9.320357 30 C 10.267466 11.363727 11.377371 10.291977 9.074167 31 C 8.911807 10.034682 10.111073 9.076994 7.824281 32 H 7.857757 8.289001 8.012317 7.262527 6.775613 33 H 9.011312 9.968470 10.027296 9.136159 8.088019 34 H 5.030851 5.921354 5.768619 4.661695 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261491 5.278810 5.290275 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175353 8.952802 8.569355 7.307112 6.342392 42 H 11.859160 12.839657 12.659856 11.461980 10.360769 43 H 11.003044 12.152180 12.248667 11.208363 9.956997 44 H 7.009274 8.164468 8.485028 7.726635 6.497988 45 H 5.333813 6.431471 6.739754 6.042065 4.861272 46 H 6.415248 7.394214 7.256326 6.089868 4.862521 47 H 6.811410 7.960729 8.092713 7.110431 5.798614 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510034 5.415694 6.192599 6.978567 7.052519 33 H 3.027602 3.504095 3.871760 3.856792 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271858 8.290301 9.587220 10.018905 9.199185 37 H 8.272502 9.073955 10.447291 11.099693 10.461636 38 H 9.975711 10.540553 11.925866 12.764767 12.310680 39 H 8.076082 8.098265 9.380646 10.521393 10.511076 40 H 5.840839 6.068437 7.411620 8.423084 8.265744 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906601 4.958907 4.029717 45 H 3.453155 4.465322 5.684106 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491668 5.258170 47 H 4.009353 4.749059 5.679861 6.002817 5.434002 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367514 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980530 4.932078 0.000000 35 H 2.821924 7.100082 4.716076 3.479358 0.000000 36 H 7.828974 8.726822 8.489365 5.173016 5.219205 37 H 9.082144 8.318463 9.186211 5.559778 6.815246 38 H 10.966872 9.037737 10.804998 6.943635 8.936748 39 H 9.374894 7.315599 9.416681 4.961797 8.060793 40 H 7.074124 6.428908 7.512074 2.703585 5.604223 41 H 3.371227 5.059703 4.087943 3.175956 4.531262 42 H 3.392060 7.736271 4.618905 6.934167 6.071241 43 H 2.137743 7.857260 3.943006 6.552919 4.572523 44 H 2.796421 5.163136 2.685933 3.641471 2.566122 45 H 4.096027 4.612436 3.793750 2.552435 3.055009 46 H 4.260371 7.308496 6.156623 2.616857 3.063773 47 H 4.433686 8.528815 6.746335 3.864069 2.517577 48 H 3.080085 7.765531 5.621139 3.718297 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304075 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992853 7.244899 5.378722 42 H 11.087038 12.184219 13.835384 11.496066 9.443885 43 H 9.714277 11.113978 13.068406 11.479267 9.188699 44 H 5.967047 7.011937 8.965513 8.253123 6.074410 45 H 4.770644 5.427628 7.243602 6.626999 4.574450 46 H 5.814310 6.861338 8.425341 6.309381 3.968379 47 H 5.432834 7.012117 8.900825 7.515788 5.117379 48 H 6.732154 8.111852 9.907824 8.018693 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955475 4.508712 0.000000 45 H 4.539957 7.164073 6.067122 1.773242 0.000000 46 H 3.523947 6.455651 6.093239 4.759040 4.400000 47 H 4.917065 6.926138 6.014924 4.912514 4.844432 48 H 3.562903 5.188875 4.586887 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970097066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426062766 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000013 -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 877. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1346 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 877. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1610 1394. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000208 -0.000003047 -0.000001863 2 9 -0.000000487 -0.000001545 -0.000000989 3 9 0.000002210 0.000002686 0.000001264 4 8 0.000000614 0.000000877 0.000000205 5 7 -0.000002139 0.000000831 0.000000729 6 7 -0.000002058 0.000001305 0.000001280 7 7 -0.000002793 0.000002118 0.000001702 8 7 0.000000307 -0.000000925 -0.000000673 9 7 0.000000051 0.000001893 0.000001144 10 6 -0.000002792 0.000002332 0.000002243 11 6 -0.000002422 0.000001150 0.000001410 12 6 -0.000001414 -0.000000494 0.000000011 13 6 0.000000205 -0.000000072 -0.000000141 14 6 0.000000734 -0.000001312 -0.000000942 15 6 0.000002304 -0.000001020 -0.000001072 16 6 0.000000376 -0.000001693 -0.000001179 17 6 -0.000000434 -0.000002557 -0.000001627 18 6 0.000000044 -0.000001408 -0.000000838 19 6 0.000000135 0.000001325 0.000000859 20 6 0.000000007 -0.000000716 -0.000000404 21 6 -0.000000720 -0.000001091 -0.000000666 22 6 -0.000000536 -0.000000536 -0.000000199 23 6 -0.000000054 0.000000667 0.000000435 24 6 0.000000754 0.000001047 0.000000556 25 6 0.000000752 0.000000348 0.000000101 26 6 0.000000553 0.000000210 0.000000104 27 6 0.000001268 0.000001283 0.000000557 28 6 0.000001306 0.000001671 0.000000893 29 6 0.000001193 0.000000928 0.000000329 30 6 0.000000528 -0.000000173 -0.000000206 31 6 0.000000078 -0.000000438 -0.000000336 32 1 -0.000002977 0.000003059 0.000002505 33 1 -0.000002255 0.000000731 0.000000937 34 1 0.000000590 0.000000371 0.000000284 35 1 0.000000341 -0.000001981 -0.000001328 36 1 -0.000000664 -0.000003197 -0.000001893 37 1 -0.000001321 -0.000001934 -0.000000992 38 1 -0.000001253 -0.000000763 -0.000000254 39 1 0.000001355 0.000001882 0.000000958 40 1 0.000001314 0.000000697 0.000000158 41 1 0.000001462 0.000001875 0.000000931 42 1 0.000001374 0.000001222 0.000000543 43 1 0.000000160 -0.000000750 -0.000000510 44 1 -0.000001835 -0.000001022 -0.000000321 45 1 -0.000001701 -0.000000576 -0.000000035 46 1 0.000002721 -0.000000412 -0.000000798 47 1 0.000002723 -0.000001928 -0.000001764 48 1 0.000002608 -0.000000920 -0.000001109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003197 RMS 0.000001353 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 0.000000044 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -1.00D-11 DEPred=-1.22D-11 R= 8.17D-01 Trust test= 8.17D-01 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.42552710D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976484D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 -0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 -0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 0.00000 0.00000 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D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.305847D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983395 6.705351 2 9 0 -2.015820 10.796386 2.824369 3 9 0 2.461922 9.478502 0.052750 4 8 0 1.049063 8.394233 4.505522 5 7 0 1.083580 11.158343 5.096596 6 7 0 2.107077 10.873412 5.928116 7 7 0 2.704418 12.485608 4.456997 8 7 0 -0.529294 7.361545 6.476197 9 7 0 3.815242 4.266422 11.913516 10 6 0 3.051366 11.696198 5.506314 11 6 0 1.457776 12.111898 4.225240 12 6 0 -0.144641 10.403713 5.144057 13 6 0 -0.084434 9.167517 4.203926 14 6 0 -1.387740 8.321466 4.371864 15 6 0 -1.376295 7.099204 3.446652 16 6 0 -1.519538 7.873710 5.799365 17 6 0 -2.201484 7.296356 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016498 4.738411 11.211702 20 6 0 0.111993 6.451373 8.664039 21 6 0 -0.089770 6.418186 10.052230 22 6 0 0.857432 5.854172 10.892029 23 6 0 2.034938 5.317648 10.349718 24 6 0 2.252405 5.352664 8.964997 25 6 0 1.295648 5.915975 8.134337 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202558 9.324516 2.032184 28 6 0 1.349020 9.801979 0.737675 29 6 0 0.392156 10.601097 0.127937 30 6 0 -0.751291 10.927086 0.851524 31 6 0 -0.895472 10.448475 2.144773 32 1 0 4.023668 11.731611 5.978900 33 1 0 0.798727 12.498506 3.461024 34 1 0 0.851651 7.943409 5.351502 35 1 0 -2.242822 8.955943 4.124739 36 1 0 -2.739596 7.103871 8.978927 37 1 0 -0.985771 6.852620 10.484252 38 1 0 0.697628 5.833815 11.965116 39 1 0 3.164658 4.936631 8.549745 40 1 0 1.455234 5.938315 7.061679 41 1 0 1.971927 8.707472 2.479591 42 1 0 0.541105 10.957480 -0.885612 43 1 0 -1.532114 11.548535 0.425907 44 1 0 -0.974365 11.057405 4.872955 45 1 0 -0.277739 10.078345 6.177003 46 1 0 -0.497667 6.482882 3.650289 47 1 0 -2.273074 6.493706 3.600655 48 1 0 -1.346256 7.412244 2.399758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795726 0.000000 5 N 5.413710 3.860092 5.492001 2.826812 0.000000 6 N 5.915555 5.161149 6.049100 3.047867 1.349132 7 N 7.603647 5.272532 5.338435 4.413832 2.190396 8 N 2.553814 5.229124 7.395238 2.727859 4.349751 9 N 9.344982 12.619599 13.025936 8.920142 10.071293 10 C 7.196431 5.803349 5.916669 3.989207 2.080706 11 C 6.559589 3.969746 5.035152 3.750552 1.344824 12 C 4.052610 3.006070 5.794100 2.422946 1.442306 13 C 4.016748 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744746 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199872 7.172932 2.922787 4.249579 17 C 1.715008 6.301591 9.520812 4.941143 5.873331 18 C 2.541795 6.309951 8.755333 4.027015 5.291365 19 C 8.184294 11.505243 12.136647 7.887248 9.074481 20 C 3.980050 7.583433 9.425495 4.684663 5.985499 21 C 4.700578 8.667195 10.764118 5.997305 6.957308 22 C 6.075185 9.887780 11.541236 6.875762 7.859543 23 C 6.759742 10.151654 11.114070 6.677720 7.912906 24 C 6.290350 9.249820 9.823165 5.530469 7.073654 25 C 4.973047 7.935993 8.908638 4.401234 6.062612 26 C 5.254619 2.376096 3.627787 2.357450 2.959180 27 C 6.423533 3.626557 2.351142 2.646958 3.573192 28 C 7.602386 4.082313 1.346221 4.033410 4.572786 29 C 7.848042 3.620391 2.355802 4.946214 5.047392 30 C 6.926010 2.346963 3.614024 4.796700 4.630429 31 C 5.593398 1.355755 4.073021 3.684327 3.624061 32 H 7.990446 6.877581 6.529533 4.707144 3.122693 33 H 6.731192 3.350256 4.847986 4.242488 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233352 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213674 10.600532 6.002526 6.791753 37 H 4.426989 8.676871 11.295931 6.500948 7.200576 38 H 6.776864 10.749100 12.581769 7.894604 8.699202 39 H 7.115726 9.692987 9.660297 5.725948 7.413826 40 H 4.911152 7.321466 7.916528 3.567975 5.590024 41 H 6.561847 4.514926 2.593094 2.248153 3.693866 42 H 8.886862 4.508634 2.599507 5.991042 6.010112 43 H 7.367733 2.559751 4.514045 5.766746 5.367443 44 H 4.110071 2.312891 6.126612 3.364782 2.072521 45 H 3.472008 3.844042 6.735876 2.718545 2.046183 46 H 4.221931 4.646853 5.538519 2.603279 5.143159 47 H 3.518576 4.379709 6.626977 3.932860 5.938334 48 H 4.645938 3.475777 4.927483 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425387 6.386712 0.000000 9 N 9.077177 11.152965 7.617035 0.000000 10 C 1.321581 1.358163 5.705349 9.840595 0.000000 11 C 2.203459 1.321926 5.619707 11.234711 2.086501 12 C 2.430144 3.594924 3.343252 9.958543 3.466440 13 C 3.268889 4.341829 2.936435 9.933075 4.233638 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704050 6.832742 3.156640 10.327850 6.706619 16 C 4.708197 6.396355 1.304223 8.880047 5.965773 17 C 5.992451 7.999198 2.304994 7.760226 7.312931 18 C 5.202794 7.317346 1.376159 6.856218 6.506624 19 C 8.147488 10.283117 6.471358 1.163318 8.997970 20 C 5.569565 7.799479 2.454855 5.389542 6.791121 21 C 6.456275 8.713652 3.724395 4.831521 7.641302 22 C 7.169018 9.423213 4.867726 3.508992 8.243091 23 C 7.100864 9.303333 5.075132 2.592301 8.073263 24 C 6.302572 8.450164 4.238818 3.509436 7.269199 25 C 5.486529 7.659474 2.858236 4.832346 6.587870 26 C 3.959598 4.231500 4.394711 11.254135 4.543498 27 C 4.288999 4.257676 5.157695 11.403997 4.594838 28 C 5.353811 4.782502 6.512635 12.713145 5.406104 29 C 6.054518 5.257252 7.186388 13.811064 6.098982 30 C 5.826229 5.231668 6.663281 13.696180 6.059604 31 C 4.848665 4.738723 5.331459 12.483466 5.332382 32 H 2.100572 2.150610 6.330421 9.538980 1.081648 33 H 3.230984 2.150299 6.102726 12.178308 3.146632 34 H 3.239366 4.986428 1.873636 8.084747 4.352716 35 H 5.084337 6.086388 3.317777 10.925054 6.119328 36 H 6.856174 8.890908 3.348953 7.721970 8.166012 37 H 6.818419 9.037469 4.065941 5.637459 8.033591 38 H 7.989333 10.229634 5.828166 3.489829 9.034586 39 H 6.575468 8.599388 4.881095 3.491045 7.413977 40 H 5.105394 7.156248 2.511320 5.648467 6.174141 41 H 4.074541 4.326776 4.903109 10.588657 4.388476 42 H 6.991869 5.963101 8.262732 14.809048 6.906796 43 H 6.631275 5.922499 7.425802 14.614669 6.844021 44 H 3.262285 3.968152 4.053129 10.891615 4.125010 45 H 2.526148 4.200786 2.744776 9.134469 3.761677 46 H 5.590165 6.851048 2.959528 9.580960 6.574126 47 H 6.616995 7.836559 3.473134 10.541918 7.684213 48 H 6.029469 6.810229 4.157806 11.271594 6.880554 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413363 2.953080 2.505770 1.501871 2.481056 17 C 7.162048 4.732497 4.781466 3.914705 4.691984 18 C 6.617673 4.331327 4.226763 3.662040 4.345549 19 C 10.276604 8.882835 8.851084 8.889262 9.228541 20 C 7.318170 5.298785 5.225766 4.916219 5.464047 21 C 8.292591 6.322783 6.462314 6.129744 6.764066 22 C 9.163276 7.398760 7.523038 7.323995 7.872312 23 C 9.165379 7.597205 7.555394 7.514811 7.903339 24 C 8.293611 6.771891 6.533125 6.569727 6.831545 25 C 7.327809 5.581756 5.284438 5.209910 5.523921 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555858 3.558562 2.529320 3.631784 3.688254 28 C 4.184574 4.691408 3.804238 4.784255 4.697966 29 C 4.495104 5.048621 4.346950 5.135724 5.138535 30 C 4.203060 4.366668 3.844396 4.425734 4.666691 31 C 3.554306 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157675 6.595073 7.551892 33 H 1.080665 2.847929 3.525247 4.801867 5.820944 34 H 4.360293 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745435 2.170178 1.093068 2.158276 36 H 8.080582 5.685857 5.840304 4.953290 5.697778 37 H 8.532652 6.468032 6.753787 6.299236 7.052739 38 H 9.994890 8.253497 8.482998 8.258005 8.858137 39 H 8.549810 7.241488 6.880635 7.045291 7.165091 40 H 6.794007 5.116313 4.578764 4.582250 4.736416 41 H 3.860280 3.802167 2.722791 3.875185 3.838270 42 H 5.319189 6.093752 5.431267 6.189513 6.109929 43 H 4.867417 5.049420 4.694513 5.099548 5.380123 44 H 2.728882 1.090528 2.193458 2.811999 4.226494 45 H 3.310095 1.091126 2.181745 2.752682 4.187711 46 H 5.986665 4.210569 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769032 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451290 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850549 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752678 8.693908 29 C 6.577105 8.976994 8.524247 12.810468 9.495459 30 C 5.864677 8.201587 7.933836 12.642358 9.045035 31 C 4.513858 6.829841 6.574511 11.406907 7.713147 32 H 6.755942 7.922143 7.025862 8.792124 7.098738 33 H 5.677228 7.564793 7.155650 11.189753 8.006921 34 H 2.414120 4.133192 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648540 6.840814 42 H 7.644920 10.048519 9.604235 13.825679 10.568111 43 H 6.509881 8.765170 8.638858 13.542564 9.826035 44 H 3.360262 5.081024 4.953753 9.799815 6.063664 45 H 2.558337 3.871796 3.485468 8.044569 4.414993 46 H 2.756293 4.798092 4.169254 8.518656 5.050779 47 H 2.703064 4.532843 4.421249 9.433381 5.597159 48 H 3.435157 5.726938 5.397136 10.189865 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968311 9.000092 8.949854 7.850093 6.650124 27 C 8.627745 9.521515 9.269801 8.058640 6.990214 28 C 10.014045 10.905858 10.628785 9.396879 8.355506 29 C 10.780565 11.773507 11.623182 10.445105 9.320360 30 C 10.267462 11.363723 11.377371 10.291979 9.074170 31 C 8.911804 10.034679 10.111073 9.076997 7.824285 32 H 7.857790 8.289039 8.012366 7.262582 6.775663 33 H 9.011310 9.968473 10.027314 9.136189 8.088046 34 H 5.030847 5.921350 5.768618 4.661697 3.471569 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261493 5.278810 5.290273 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175346 8.952795 8.569350 7.307113 6.342394 42 H 11.859156 12.839652 12.659853 11.461981 10.360772 43 H 11.003042 12.152178 12.248667 11.208366 9.957001 44 H 7.009261 8.164458 8.485025 7.726637 6.497990 45 H 5.333805 6.431464 6.739752 6.042069 4.861278 46 H 6.415248 7.394212 7.256322 6.089862 4.862515 47 H 6.811412 7.960730 8.092709 7.110423 5.798606 48 H 7.818390 8.910808 8.889413 7.764959 6.488749 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510010 5.415656 6.192549 6.978518 7.052481 33 H 3.027617 3.504122 3.871783 3.856803 3.417807 34 H 3.192660 3.612266 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008922 5.062022 4.101708 36 H 7.271857 8.290300 9.587220 10.018906 9.199186 37 H 8.272494 9.073946 10.447283 11.099685 10.461630 38 H 9.975704 10.540544 11.925856 12.764760 12.310674 39 H 8.076087 8.098269 9.380649 10.521397 10.511081 40 H 5.840847 6.068445 7.411626 8.423090 8.265750 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906603 4.958911 4.029722 45 H 3.453155 4.465318 5.684101 6.108456 5.413441 46 H 3.330105 3.685636 4.786437 5.491671 5.258172 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665144 3.207546 3.967098 4.283928 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367488 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980541 4.932100 0.000000 35 H 2.821926 7.100080 4.716067 3.479359 0.000000 36 H 7.828974 8.726847 8.489350 5.173015 5.219205 37 H 9.082138 8.318486 9.186195 5.559771 6.815244 38 H 10.966867 9.037771 10.804994 6.943630 8.936747 39 H 9.374900 7.315661 9.416722 4.961802 8.060794 40 H 7.074131 6.428961 7.512112 2.703594 5.604224 41 H 3.371227 5.059666 4.087976 3.175954 4.531265 42 H 3.392061 7.736217 4.618915 6.934166 6.071245 43 H 2.137743 7.857223 3.942994 6.552919 4.572526 44 H 2.796426 5.163138 2.685922 3.641471 2.566117 45 H 4.096031 4.612443 3.793745 2.552435 3.055017 46 H 4.260371 7.308492 6.156638 2.616854 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080086 7.765518 5.621147 3.718295 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324872 0.000000 38 H 4.727036 2.462672 0.000000 39 H 6.304073 4.963808 4.307660 0.000000 40 H 4.757201 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732871 9.992843 7.244902 5.378729 42 H 11.087039 12.184212 13.835377 11.496069 9.443891 43 H 9.714278 11.113974 13.068401 11.479272 9.188704 44 H 5.967032 7.011918 8.965500 8.253131 6.074418 45 H 4.770641 5.427615 7.243592 6.627007 4.574462 46 H 5.814314 6.861341 8.425340 6.309373 3.968370 47 H 5.432840 7.012123 8.900828 7.515777 5.117366 48 H 6.732158 8.111853 9.907823 8.018686 5.635097 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955479 4.508718 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523951 6.455655 6.093239 4.759035 4.400001 47 H 4.917070 6.926145 6.014927 4.912509 4.844437 48 H 3.562910 5.188882 4.586888 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970491551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426456970 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000009 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3294. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3294. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1151. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000241 -0.000003019 -0.000001925 2 9 -0.000000490 -0.000001566 -0.000000821 3 9 0.000002073 0.000002700 0.000001349 4 8 0.000000642 0.000000673 0.000000480 5 7 -0.000002001 0.000000654 0.000000841 6 7 -0.000002282 0.000001514 0.000001459 7 7 -0.000002921 0.000002226 0.000002028 8 7 0.000000519 -0.000000881 -0.000000616 9 7 0.000000087 0.000001898 0.000001179 10 6 -0.000002692 0.000002197 0.000001919 11 6 -0.000002243 0.000001178 0.000001068 12 6 -0.000001453 -0.000000293 0.000000076 13 6 0.000000118 -0.000000201 -0.000000095 14 6 0.000000776 -0.000001253 -0.000000997 15 6 0.000002307 -0.000001171 -0.000001225 16 6 0.000000363 -0.000001574 -0.000001079 17 6 -0.000000318 -0.000002595 -0.000001550 18 6 -0.000000009 -0.000001432 -0.000000975 19 6 0.000000251 0.000001197 0.000000991 20 6 0.000000012 -0.000000721 -0.000000491 21 6 -0.000000718 -0.000001128 -0.000000575 22 6 -0.000000898 -0.000000360 -0.000000091 23 6 0.000000047 0.000000658 0.000000310 24 6 0.000000812 0.000001058 0.000000357 25 6 0.000000720 0.000000406 0.000000086 26 6 0.000000453 0.000000228 0.000000008 27 6 0.000001151 0.000001313 0.000000615 28 6 0.000001600 0.000001625 0.000000671 29 6 0.000001100 0.000000931 0.000000406 30 6 0.000000443 -0.000000147 -0.000000196 31 6 0.000000232 -0.000000529 -0.000000361 32 1 -0.000003014 0.000003038 0.000002556 33 1 -0.000002287 0.000000702 0.000000895 34 1 0.000000527 0.000000508 0.000000125 35 1 0.000000368 -0.000001944 -0.000001336 36 1 -0.000000736 -0.000003182 -0.000001920 37 1 -0.000001307 -0.000001973 -0.000000994 38 1 -0.000001252 -0.000000789 -0.000000221 39 1 0.000001392 0.000001885 0.000000947 40 1 0.000001332 0.000000681 0.000000206 41 1 0.000001467 0.000001882 0.000000915 42 1 0.000001395 0.000001224 0.000000501 43 1 0.000000184 -0.000000748 -0.000000513 44 1 -0.000001837 -0.000000990 -0.000000284 45 1 -0.000001714 -0.000000676 -0.000000098 46 1 0.000002708 -0.000000403 -0.000000785 47 1 0.000002733 -0.000001886 -0.000001746 48 1 0.000002603 -0.000000916 -0.000001092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003182 RMS 0.000001353 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 0.000000043 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= 2.23D-11 DEPred=-6.31D-12 R=-3.53D+00 Trust test=-3.53D+00 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.80599613D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.660257D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995621 7.983387 6.705347 2 9 0 -2.015821 10.796393 2.824373 3 9 0 2.461903 9.478488 0.052735 4 8 0 1.049062 8.394236 4.505519 5 7 0 1.083587 11.158337 5.096602 6 7 0 2.107066 10.873410 5.928146 7 7 0 2.704446 12.485583 4.457016 8 7 0 -0.529292 7.361553 6.476196 9 7 0 3.815248 4.266437 11.913518 10 6 0 3.051369 11.696184 5.506349 11 6 0 1.457806 12.111877 4.225239 12 6 0 -0.144641 10.403717 5.144054 13 6 0 -0.084436 9.167520 4.203923 14 6 0 -1.387741 8.321470 4.371862 15 6 0 -1.376299 7.099208 3.446650 16 6 0 -1.519537 7.873714 5.799364 17 6 0 -2.201485 7.296349 8.061288 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016503 4.738423 11.211703 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089777 6.418173 10.052226 22 6 0 0.857426 5.854162 10.892027 23 6 0 2.034943 5.317658 10.349718 24 6 0 2.252419 5.352691 8.964999 25 6 0 1.295660 5.915999 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202549 9.324512 2.032176 28 6 0 1.349006 9.801972 0.737665 29 6 0 0.392142 10.601092 0.127929 30 6 0 -0.751300 10.927087 0.851521 31 6 0 -0.895476 10.448479 2.144772 32 1 0 4.023661 11.731596 5.978955 33 1 0 0.798775 12.498478 3.461005 34 1 0 0.851650 7.943415 5.351500 35 1 0 -2.242823 8.955949 4.124739 36 1 0 -2.739599 7.103859 8.978920 37 1 0 -0.985786 6.852591 10.484247 38 1 0 0.697614 5.833792 11.965112 39 1 0 3.164679 4.936673 8.549748 40 1 0 1.455254 5.938350 7.061681 41 1 0 1.971918 8.707466 2.479580 42 1 0 0.541088 10.957472 -0.885621 43 1 0 -1.532123 11.548537 0.425906 44 1 0 -0.974359 11.057416 4.872947 45 1 0 -0.277747 10.078349 6.176998 46 1 0 -0.497672 6.482885 3.650286 47 1 0 -2.273080 6.493712 3.600655 48 1 0 -1.346262 7.412248 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892338 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622499 4.241476 4.795728 0.000000 5 N 5.413714 3.860098 5.492016 2.826805 0.000000 6 N 5.915546 5.161156 6.049146 3.047875 1.349132 7 N 7.603651 5.272552 5.338458 4.413815 2.190396 8 N 2.553814 5.229121 7.395236 2.727857 4.349739 9 N 9.344983 12.619598 13.025943 8.920143 10.071276 10 C 7.196425 5.803364 5.916718 3.989204 2.080706 11 C 6.559601 3.969761 5.035150 3.750531 1.344824 12 C 4.052618 3.006065 5.794105 2.422946 1.442306 13 C 4.016751 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900281 2.441551 3.831518 15 C 3.744740 3.803340 5.649020 2.946299 5.024929 16 C 1.735412 4.199871 7.172929 2.922786 4.249574 17 C 1.715008 6.301592 9.520811 4.941144 5.873331 18 C 2.541795 6.309950 8.755333 4.027016 5.291357 19 C 8.184294 11.505242 12.136654 7.887249 9.074465 20 C 3.980050 7.583432 9.425497 4.684663 5.985487 21 C 4.700577 8.667198 10.764127 5.997311 6.957309 22 C 6.075184 9.887782 11.541245 6.875768 7.859540 23 C 6.759743 10.151652 11.114075 6.677721 7.912890 24 C 6.290351 9.249813 9.823163 5.530464 7.073626 25 C 4.973048 7.935987 8.908634 4.401227 6.062584 26 C 5.254620 2.376095 3.627787 2.357451 2.959188 27 C 6.423533 3.626557 2.351142 2.646960 3.573203 28 C 7.602385 4.082314 1.346221 4.033412 4.572801 29 C 7.848040 3.620392 2.355802 4.946215 5.047408 30 C 6.926010 2.346963 3.614025 4.796701 4.630443 31 C 5.593400 1.355755 4.073021 3.684327 3.624072 32 H 7.990434 6.877596 6.529599 4.707146 3.122692 33 H 6.731213 3.350275 4.847952 4.242459 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233340 35 H 2.858691 2.264888 6.244095 3.361105 4.106098 36 H 2.451174 7.213676 10.600532 6.002528 6.791755 37 H 4.426988 8.676878 11.295943 6.500958 7.200588 38 H 6.776863 10.749105 12.581782 7.894613 8.699206 39 H 7.115728 9.692978 9.660290 5.725938 7.413789 40 H 4.911154 7.321456 7.916517 3.567959 5.589985 41 H 6.561846 4.514926 2.593094 2.248156 3.693874 42 H 8.886860 4.508634 2.599507 5.991044 6.010129 43 H 7.367733 2.559751 4.514045 5.766747 5.367457 44 H 4.110090 2.312884 6.126610 3.364782 2.072522 45 H 3.472010 3.844032 6.735883 2.718548 2.046182 46 H 4.221924 4.646855 5.538511 2.603282 5.143157 47 H 3.518566 4.379710 6.626967 3.932861 5.938333 48 H 4.645932 3.475780 4.927472 3.337081 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425368 6.386692 0.000000 9 N 9.077151 11.152922 7.617036 0.000000 10 C 1.321581 1.358163 5.705327 9.840552 0.000000 11 C 2.203459 1.321926 5.619693 11.234683 2.086501 12 C 2.430143 3.594925 3.343251 9.958543 3.466440 13 C 3.268897 4.341826 2.936434 9.933077 4.233642 14 C 4.598706 5.838928 2.467103 10.019529 5.690470 15 C 5.704056 6.832741 3.156643 10.327856 6.706623 16 C 4.708186 6.396348 1.304223 8.880049 5.965762 17 C 5.992435 7.999193 2.304994 7.760226 7.312915 18 C 5.202774 7.317329 1.376160 6.856218 6.506601 19 C 8.147461 10.283076 6.471359 1.163318 8.997928 20 C 5.569541 7.799453 2.454855 5.389543 6.791090 21 C 6.456260 8.713640 3.724396 4.831521 7.641282 22 C 7.169001 9.423194 4.867728 3.508992 8.243065 23 C 7.100837 9.303296 5.075133 2.592301 8.073223 24 C 6.302535 8.450112 4.238818 3.509437 7.269146 25 C 5.486492 7.659426 2.858236 4.832347 6.587820 26 C 3.959621 4.231511 4.394710 11.254138 4.543520 27 C 4.289035 4.257689 5.157694 11.404001 4.594872 28 C 5.353852 4.782526 6.512633 12.713150 5.406148 29 C 6.054555 5.257285 7.186386 13.811068 6.099026 30 C 5.826256 5.231700 6.663280 13.696182 6.059640 31 C 4.848685 4.738745 5.331457 12.483468 5.332407 32 H 2.100572 2.150610 6.330396 9.538925 1.081648 33 H 3.230984 2.150299 6.102716 12.178284 3.146632 34 H 3.239361 4.986405 1.873634 8.084749 4.352702 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856158 8.890905 3.348953 7.721971 8.165997 37 H 6.818415 9.037473 4.065943 5.637458 8.033584 38 H 7.989322 10.229624 5.828168 3.489829 9.034568 39 H 6.575424 8.599320 4.881094 3.491046 7.413913 40 H 5.105348 7.156187 2.511318 5.648468 6.174082 41 H 4.074578 4.326779 4.903108 10.588663 4.388506 42 H 6.991908 5.963137 8.262730 14.809052 6.906844 43 H 6.631299 5.922534 7.425801 14.614670 6.844056 44 H 3.262281 3.968156 4.053134 10.891619 4.125010 45 H 2.526140 4.200784 2.744773 9.134473 3.761672 46 H 5.590172 6.851040 2.959531 9.580967 6.574127 47 H 6.616997 7.836557 3.473137 10.541924 7.684213 48 H 6.029481 6.810233 4.157808 11.271600 6.880565 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162052 4.732505 4.781469 3.914705 4.691981 18 C 6.617666 4.331330 4.226764 3.662041 4.345549 19 C 10.276577 8.882835 8.851085 8.889264 9.228546 20 C 7.318155 5.298786 5.225767 4.916220 5.464049 21 C 8.292591 6.322794 6.462321 6.129746 6.764066 22 C 9.163270 7.398769 7.523043 7.323997 7.872312 23 C 9.165355 7.597205 7.555395 7.514813 7.903343 24 C 8.293572 6.771882 6.533120 6.569728 6.831551 25 C 7.327773 5.581746 5.284432 5.209910 5.523927 26 C 3.187209 2.502791 1.520213 2.534748 3.001527 27 C 3.555853 3.558566 2.529320 3.631781 3.688248 28 C 4.184576 4.691412 3.804238 4.784252 4.697959 29 C 4.495115 5.048623 4.346950 5.135721 5.138529 30 C 4.203077 4.366668 3.844396 4.425732 4.666688 31 C 3.554318 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157682 6.595073 7.551898 33 H 1.080665 2.847931 3.525233 4.801865 5.820934 34 H 4.360271 2.662464 1.921359 2.473355 3.050393 35 H 4.864631 2.745433 2.170177 1.093068 2.158276 36 H 8.080590 5.685866 5.840307 4.953290 5.697773 37 H 8.532667 6.468051 6.753799 6.299239 7.052736 38 H 9.994893 8.253511 8.483007 8.258008 8.858137 39 H 8.549758 7.241473 6.880626 7.045290 7.165100 40 H 6.793957 5.116294 4.578752 4.582249 4.736426 41 H 3.860266 3.802172 2.722792 3.875182 3.838264 42 H 5.319202 6.093755 5.431267 6.189509 6.109922 43 H 4.867438 5.049419 4.694512 5.099547 5.380121 44 H 2.728890 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752676 4.187708 46 H 5.986653 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715873 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420478 7.309295 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577102 8.976993 8.524247 12.810472 9.495459 30 C 5.864676 8.201588 7.933836 12.642360 9.045035 31 C 4.513857 6.829842 6.574512 11.406908 7.713147 32 H 6.755928 7.922119 7.025832 8.792070 7.098698 33 H 5.677229 7.564807 7.155649 11.189731 8.006912 34 H 2.414118 4.133192 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163159 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648545 6.840816 42 H 7.644917 10.048518 9.604235 13.825682 10.568112 43 H 6.509879 8.765170 8.638858 13.542565 9.826035 44 H 3.360271 5.081041 4.953764 9.799820 6.063672 45 H 2.558333 3.871801 3.485470 8.044573 4.414996 46 H 2.756292 4.798087 4.169254 8.518662 5.050781 47 H 2.703064 4.532836 4.421248 9.433386 5.597161 48 H 3.435157 5.726934 5.397136 10.189870 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968317 9.000098 8.949856 7.850089 6.650119 27 C 8.627753 9.521523 9.269804 8.058637 6.990209 28 C 10.014052 10.905866 10.628788 9.396876 8.355502 29 C 10.780572 11.773514 11.623185 10.445101 9.320355 30 C 10.267468 11.363729 11.377372 10.291975 9.074165 31 C 8.911809 10.034684 10.111074 9.076992 7.824280 32 H 7.857759 8.289002 8.012314 7.262520 6.775606 33 H 9.011317 9.968473 10.027295 9.136154 8.088014 34 H 5.030852 5.921355 5.768619 4.661693 3.471563 35 H 6.797869 8.064044 8.383722 7.524546 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175354 8.952804 8.569354 7.307110 6.342389 42 H 11.859162 12.839659 12.659856 11.461978 10.360767 43 H 11.003047 12.152182 12.248667 11.208362 9.956996 44 H 7.009279 8.164472 8.485029 7.726633 6.497986 45 H 5.333818 6.431475 6.739756 6.042064 4.861271 46 H 6.415248 7.394214 7.256327 6.089870 4.862523 47 H 6.811408 7.960728 8.092713 7.110432 5.798615 48 H 7.818390 8.910809 8.889417 7.764965 6.488755 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510037 5.415699 6.192605 6.978572 7.052522 33 H 3.027599 3.504091 3.871755 3.856789 3.417808 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271859 8.290301 9.587220 10.018906 9.199186 37 H 8.272505 9.073958 10.447294 11.099696 10.461640 38 H 9.975713 10.540555 11.925868 12.764770 12.310683 39 H 8.076078 8.098261 9.380642 10.521389 10.511073 40 H 5.840835 6.068433 7.411615 8.423080 8.265740 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958906 4.029716 45 H 3.453155 4.465322 5.684106 6.108457 5.413439 46 H 3.330104 3.685631 4.786431 5.491666 5.258169 47 H 4.009353 4.749058 5.679859 6.002816 5.434001 48 H 2.665141 3.207539 3.967089 4.283920 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367516 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428419 4.980529 4.932075 0.000000 35 H 2.821925 7.100082 4.716076 3.479358 0.000000 36 H 7.828975 8.726823 8.489369 5.173016 5.219205 37 H 9.082147 8.318468 9.186219 5.559780 6.815247 38 H 10.966875 9.037741 10.805004 6.943637 8.936749 39 H 9.374891 7.315587 9.416672 4.961794 8.060792 40 H 7.074121 6.428897 7.512064 2.703580 5.604222 41 H 3.371227 5.059707 4.087938 3.175956 4.531262 42 H 3.392060 7.736277 4.618903 6.934167 6.071241 43 H 2.137743 7.857264 3.943006 6.552919 4.572524 44 H 2.796421 5.163136 2.685934 3.641472 2.566122 45 H 4.096027 4.612436 3.793750 2.552436 3.055008 46 H 4.260370 7.308497 6.156619 2.616858 3.063773 47 H 4.433686 8.528815 6.746333 3.864069 2.517577 48 H 3.080084 7.765533 5.621136 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304076 4.963808 4.307661 0.000000 40 H 4.757205 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732884 9.992856 7.244895 5.378717 42 H 11.087038 12.184223 13.835387 11.496062 9.443881 43 H 9.714279 11.113982 13.068409 11.479264 9.188695 44 H 5.967051 7.011944 8.965519 8.253120 6.074406 45 H 4.770647 5.427635 7.243608 6.626996 4.574445 46 H 5.814308 6.861338 8.425340 6.309384 3.968382 47 H 5.432831 7.012115 8.900823 7.515791 5.117382 48 H 6.732153 8.111851 9.907824 8.018694 5.635104 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955474 4.508711 0.000000 45 H 4.539958 7.164073 6.067122 1.773242 0.000000 46 H 3.523945 6.455649 6.093237 4.759040 4.400001 47 H 4.917064 6.926137 6.014924 4.912514 4.844432 48 H 3.562903 5.188874 4.586885 4.420660 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969243497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425209229 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000012 -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 4.22D-15 for 3501. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3585 3420. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3501. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1393 610. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000191 -0.000003050 -0.000001861 2 9 -0.000000488 -0.000001550 -0.000000987 3 9 0.000002200 0.000002690 0.000001272 4 8 0.000000608 0.000000877 0.000000215 5 7 -0.000002174 0.000000734 0.000000791 6 7 -0.000002102 0.000001335 0.000001267 7 7 -0.000002705 0.000002087 0.000001835 8 7 0.000000351 -0.000000925 -0.000000699 9 7 0.000000071 0.000001885 0.000001163 10 6 -0.000002762 0.000002395 0.000002121 11 6 -0.000002426 0.000001170 0.000001385 12 6 -0.000001404 -0.000000461 0.000000017 13 6 0.000000217 -0.000000075 -0.000000128 14 6 0.000000729 -0.000001326 -0.000000939 15 6 0.000002300 -0.000001037 -0.000001083 16 6 0.000000345 -0.000001672 -0.000001167 17 6 -0.000000459 -0.000002550 -0.000001637 18 6 0.000000018 -0.000001403 -0.000000844 19 6 0.000000043 0.000001375 0.000000778 20 6 0.000000019 -0.000000721 -0.000000391 21 6 -0.000000723 -0.000001094 -0.000000638 22 6 -0.000000504 -0.000000551 -0.000000201 23 6 -0.000000018 0.000000650 0.000000451 24 6 0.000000764 0.000001037 0.000000604 25 6 0.000000784 0.000000334 0.000000093 26 6 0.000000546 0.000000214 0.000000079 27 6 0.000001254 0.000001287 0.000000564 28 6 0.000001345 0.000001659 0.000000884 29 6 0.000001172 0.000000934 0.000000340 30 6 0.000000522 -0.000000174 -0.000000202 31 6 0.000000092 -0.000000445 -0.000000335 32 1 -0.000002997 0.000003046 0.000002506 33 1 -0.000002293 0.000000743 0.000000907 34 1 0.000000581 0.000000378 0.000000274 35 1 0.000000345 -0.000001980 -0.000001328 36 1 -0.000000663 -0.000003197 -0.000001890 37 1 -0.000001322 -0.000001930 -0.000000995 38 1 -0.000001254 -0.000000758 -0.000000261 39 1 0.000001340 0.000001886 0.000000958 40 1 0.000001309 0.000000696 0.000000157 41 1 0.000001460 0.000001876 0.000000932 42 1 0.000001378 0.000001225 0.000000533 43 1 0.000000161 -0.000000751 -0.000000510 44 1 -0.000001827 -0.000001028 -0.000000315 45 1 -0.000001699 -0.000000579 -0.000000045 46 1 0.000002720 -0.000000412 -0.000000798 47 1 0.000002728 -0.000001924 -0.000001764 48 1 0.000002608 -0.000000920 -0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003197 RMS 0.000001352 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 0.000000042 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= 1.36D-11 DEPred=-8.66D-12 R=-1.58D+00 Trust test=-1.58D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.52193357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976482D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 -0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 -0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 -0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 -0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 -0.00000 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D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.446723D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995619 7.983393 6.705351 2 9 0 -2.015820 10.796386 2.824369 3 9 0 2.461921 9.478500 0.052750 4 8 0 1.049063 8.394233 4.505522 5 7 0 1.083581 11.158343 5.096596 6 7 0 2.107077 10.873411 5.928117 7 7 0 2.704421 12.485606 4.456997 8 7 0 -0.529294 7.361546 6.476197 9 7 0 3.815243 4.266424 11.913516 10 6 0 3.051367 11.696196 5.506315 11 6 0 1.457778 12.111897 4.225239 12 6 0 -0.144641 10.403713 5.144057 13 6 0 -0.084435 9.167517 4.203926 14 6 0 -1.387741 8.321466 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201484 7.296355 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738412 11.211702 20 6 0 0.111993 6.451373 8.664039 21 6 0 -0.089771 6.418183 10.052229 22 6 0 0.857431 5.854170 10.892029 23 6 0 2.034939 5.317650 10.349718 24 6 0 2.252407 5.352668 8.964998 25 6 0 1.295650 5.915979 8.134337 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202558 9.324516 2.032184 28 6 0 1.349019 9.801978 0.737675 29 6 0 0.392156 10.601097 0.127936 30 6 0 -0.751291 10.927087 0.851523 31 6 0 -0.895472 10.448476 2.144773 32 1 0 4.023668 11.731609 5.978902 33 1 0 0.798730 12.498504 3.461022 34 1 0 0.851650 7.943410 5.351502 35 1 0 -2.242823 8.955944 4.124739 36 1 0 -2.739596 7.103869 8.978926 37 1 0 -0.985774 6.852615 10.484251 38 1 0 0.697625 5.833811 11.965115 39 1 0 3.164661 4.936637 8.549745 40 1 0 1.455237 5.938320 7.061679 41 1 0 1.971926 8.707471 2.479591 42 1 0 0.541105 10.957480 -0.885612 43 1 0 -1.532114 11.548535 0.425907 44 1 0 -0.974364 11.057406 4.872955 45 1 0 -0.277739 10.078346 6.177003 46 1 0 -0.497668 6.482883 3.650289 47 1 0 -2.273075 6.493707 3.600655 48 1 0 -1.346257 7.412244 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892336 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795726 0.000000 5 N 5.413711 3.860093 5.492001 2.826812 0.000000 6 N 5.915556 5.161150 6.049102 3.047867 1.349132 7 N 7.603648 5.272533 5.338434 4.413830 2.190396 8 N 2.553814 5.229124 7.395237 2.727859 4.349750 9 N 9.344982 12.619599 13.025935 8.920142 10.071292 10 C 7.196432 5.803350 5.916671 3.989207 2.080706 11 C 6.559591 3.969747 5.035151 3.750551 1.344824 12 C 4.052612 3.006070 5.794100 2.422946 1.442306 13 C 4.016749 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744745 3.803338 5.649028 2.946297 5.024929 16 C 1.735412 4.199872 7.172932 2.922787 4.249579 17 C 1.715008 6.301592 9.520812 4.941143 5.873332 18 C 2.541795 6.309951 8.755333 4.027015 5.291365 19 C 8.184294 11.505244 12.136647 7.887247 9.074480 20 C 3.980050 7.583434 9.425495 4.684663 5.985498 21 C 4.700578 8.667196 10.764119 5.997306 6.957310 22 C 6.075185 9.887781 11.541236 6.875763 7.859544 23 C 6.759742 10.151654 11.114070 6.677720 7.912905 24 C 6.290350 9.249819 9.823164 5.530468 7.073651 25 C 4.973047 7.935992 8.908637 4.401233 6.062609 26 C 5.254619 2.376096 3.627787 2.357450 2.959180 27 C 6.423533 3.626557 2.351142 2.646958 3.573192 28 C 7.602387 4.082313 1.346221 4.033410 4.572787 29 C 7.848042 3.620391 2.355802 4.946214 5.047393 30 C 6.926011 2.346963 3.614024 4.796700 4.630430 31 C 5.593399 1.355755 4.073021 3.684327 3.624062 32 H 7.990447 6.877582 6.529535 4.707144 3.122693 33 H 6.731194 3.350257 4.847984 4.242486 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233352 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213675 10.600532 6.002526 6.791755 37 H 4.426989 8.676873 11.295932 6.500950 7.200580 38 H 6.776864 10.749101 12.581771 7.894606 8.699204 39 H 7.115727 9.692986 9.660295 5.725946 7.413821 40 H 4.911152 7.321464 7.916526 3.567972 5.590019 41 H 6.561847 4.514926 2.593094 2.248153 3.693866 42 H 8.886862 4.508634 2.599507 5.991042 6.010112 43 H 7.367734 2.559750 4.514045 5.766746 5.367444 44 H 4.110073 2.312891 6.126612 3.364782 2.072521 45 H 3.472009 3.844042 6.735876 2.718546 2.046183 46 H 4.221930 4.646853 5.538518 2.603279 5.143159 47 H 3.518575 4.379709 6.626976 3.932860 5.938334 48 H 4.645937 3.475777 4.927482 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425386 6.386710 0.000000 9 N 9.077175 11.152962 7.617035 0.000000 10 C 1.321581 1.358163 5.705348 9.840592 0.000000 11 C 2.203459 1.321926 5.619706 11.234709 2.086501 12 C 2.430144 3.594924 3.343252 9.958543 3.466441 13 C 3.268889 4.341828 2.936435 9.933075 4.233638 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704050 6.832742 3.156641 10.327851 6.706619 16 C 4.708197 6.396355 1.304223 8.880048 5.965773 17 C 5.992451 7.999198 2.304994 7.760226 7.312931 18 C 5.202793 7.317345 1.376159 6.856218 6.506623 19 C 8.147486 10.283114 6.471359 1.163318 8.997967 20 C 5.569564 7.799477 2.454855 5.389542 6.791120 21 C 6.456276 8.713653 3.724395 4.831521 7.641303 22 C 7.169018 9.423214 4.867727 3.508992 8.243091 23 C 7.100862 9.303331 5.075132 2.592301 8.073261 24 C 6.302568 8.450159 4.238818 3.509436 7.269193 25 C 5.486525 7.659469 2.858236 4.832346 6.587864 26 C 3.959599 4.231500 4.394711 11.254135 4.543499 27 C 4.289001 4.257676 5.157694 11.403996 4.594839 28 C 5.353813 4.782502 6.512634 12.713144 5.406105 29 C 6.054520 5.257253 7.186388 13.811064 6.098984 30 C 5.826230 5.231670 6.663281 13.696180 6.059606 31 C 4.848666 4.738724 5.331459 12.483466 5.332383 32 H 2.100572 2.150609 6.330420 9.538976 1.081648 33 H 3.230984 2.150299 6.102726 12.178306 3.146632 34 H 3.239366 4.986426 1.873636 8.084747 4.352715 35 H 5.084337 6.086388 3.317776 10.925054 6.119328 36 H 6.856175 8.890909 3.348953 7.721971 8.166012 37 H 6.818422 9.037473 4.065942 5.637459 8.033594 38 H 7.989335 10.229636 5.828167 3.489829 9.034587 39 H 6.575462 8.599380 4.881095 3.491045 7.413969 40 H 5.105387 7.156241 2.511319 5.648467 6.174134 41 H 4.074542 4.326775 4.903109 10.588657 4.388477 42 H 6.991870 5.963101 8.262731 14.809048 6.906798 43 H 6.631276 5.922501 7.425802 14.614668 6.844023 44 H 3.262285 3.968153 4.053129 10.891615 4.125010 45 H 2.526148 4.200786 2.744777 9.134469 3.761677 46 H 5.590165 6.851047 2.959528 9.580961 6.574125 47 H 6.616995 7.836558 3.473134 10.541919 7.684213 48 H 6.029470 6.810229 4.157806 11.271595 6.880555 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323890 1.554237 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413363 2.953080 2.505770 1.501871 2.481056 17 C 7.162049 4.732499 4.781467 3.914705 4.691984 18 C 6.617673 4.331327 4.226763 3.662040 4.345549 19 C 10.276602 8.882835 8.851083 8.889262 9.228542 20 C 7.318169 5.298785 5.225766 4.916219 5.464047 21 C 8.292593 6.322785 6.462315 6.129744 6.764066 22 C 9.163277 7.398762 7.523038 7.323995 7.872312 23 C 9.165378 7.597205 7.555394 7.514811 7.903340 24 C 8.293607 6.771889 6.533124 6.569727 6.831546 25 C 7.327805 5.581754 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555857 3.558562 2.529320 3.631784 3.688253 28 C 4.184574 4.691408 3.804238 4.784255 4.697966 29 C 4.495104 5.048621 4.346950 5.135724 5.138535 30 C 4.203061 4.366668 3.844397 4.425734 4.666691 31 C 3.554306 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157675 6.595073 7.551892 33 H 1.080665 2.847930 3.525246 4.801867 5.820943 34 H 4.360292 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080584 5.685859 5.840305 4.953290 5.697778 37 H 8.532656 6.468035 6.753789 6.299237 7.052738 38 H 9.994893 8.253500 8.482999 8.258005 8.858137 39 H 8.549804 7.241485 6.880633 7.045291 7.165092 40 H 6.794001 5.116309 4.578761 4.582250 4.736418 41 H 3.860278 3.802167 2.722791 3.875185 3.838270 42 H 5.319189 6.093752 5.431267 6.189513 6.109928 43 H 4.867418 5.049420 4.694513 5.099548 5.380123 44 H 2.728883 1.090528 2.193458 2.811999 4.226494 45 H 3.310095 1.091126 2.181745 2.752681 4.187711 46 H 5.986663 4.210569 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760014 2.451291 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201588 7.933836 12.642358 9.045035 31 C 4.513858 6.829841 6.574512 11.406907 7.713147 32 H 6.755941 7.922143 7.025861 8.792120 7.098736 33 H 5.677229 7.564795 7.155650 11.189752 8.006921 34 H 2.414120 4.133192 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611604 2.942187 37 H 4.824489 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648540 6.840813 42 H 7.644920 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765170 8.638859 13.542563 9.826035 44 H 3.360263 5.081026 4.953755 9.799816 6.063665 45 H 2.558337 3.871797 3.485468 8.044569 4.414994 46 H 2.756293 4.798091 4.169255 8.518657 5.050779 47 H 2.703064 4.532842 4.421249 9.433381 5.597160 48 H 3.435157 5.726937 5.397136 10.189866 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850092 6.650123 27 C 8.627746 9.521516 9.269801 8.058639 6.990212 28 C 10.014046 10.905859 10.628785 9.396878 8.355505 29 C 10.780566 11.773508 11.623182 10.445103 9.320359 30 C 10.267463 11.363724 11.377371 10.291978 9.074169 31 C 8.911805 10.034680 10.111073 9.076996 7.824284 32 H 7.857790 8.289039 8.012362 7.262576 6.775658 33 H 9.011312 9.968474 10.027313 9.136185 8.088043 34 H 5.030847 5.921351 5.768618 4.661696 3.471568 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175346 8.952795 8.569350 7.307111 6.342392 42 H 11.859157 12.839652 12.659853 11.461980 10.360770 43 H 11.003043 12.152179 12.248666 11.208365 9.957000 44 H 7.009264 8.164460 8.485025 7.726636 6.497989 45 H 5.333807 6.431465 6.739752 6.042068 4.861277 46 H 6.415248 7.394213 7.256323 6.089863 4.862516 47 H 6.811412 7.960729 8.092709 7.110424 5.798607 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510011 5.415657 6.192551 6.978520 7.052482 33 H 3.027615 3.504120 3.871781 3.856802 3.417807 34 H 3.192660 3.612266 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008922 5.062022 4.101708 36 H 7.271858 8.290300 9.587220 10.018907 9.199186 37 H 8.272496 9.073948 10.447284 11.099687 10.461632 38 H 9.975706 10.540546 11.925858 12.764761 12.310676 39 H 8.076085 8.098267 9.380647 10.521395 10.511079 40 H 5.840844 6.068442 7.411624 8.423088 8.265748 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906603 4.958911 4.029721 45 H 3.453155 4.465318 5.684102 6.108456 5.413441 46 H 3.330105 3.685636 4.786436 5.491670 5.258171 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207546 3.967098 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367489 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980540 4.932099 0.000000 35 H 2.821926 7.100080 4.716067 3.479359 0.000000 36 H 7.828974 8.726848 8.489353 5.173015 5.219205 37 H 9.082140 8.318489 9.186199 5.559773 6.815245 38 H 10.966869 9.037772 10.804997 6.943631 8.936747 39 H 9.374898 7.315652 9.416717 4.961800 8.060793 40 H 7.074129 6.428953 7.512106 2.703591 5.604223 41 H 3.371227 5.059667 4.087973 3.175954 4.531265 42 H 3.392061 7.736219 4.618913 6.934166 6.071245 43 H 2.137743 7.857225 3.942994 6.552919 4.572526 44 H 2.796425 5.163138 2.685923 3.641471 2.566117 45 H 4.096031 4.612443 3.793745 2.552435 3.055016 46 H 4.260370 7.308492 6.156636 2.616855 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765518 5.621146 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727036 2.462672 0.000000 39 H 6.304074 4.963808 4.307660 0.000000 40 H 4.757202 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732873 9.992844 7.244900 5.378726 42 H 11.087039 12.184214 13.835378 11.496067 9.443889 43 H 9.714279 11.113975 13.068403 11.479270 9.188703 44 H 5.967035 7.011922 8.965503 8.253129 6.074415 45 H 4.770642 5.427618 7.243594 6.627005 4.574459 46 H 5.814314 6.861340 8.425341 6.309374 3.968372 47 H 5.432839 7.012122 8.900827 7.515779 5.117368 48 H 6.732157 8.111853 9.907823 8.018687 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067126 1.773242 0.000000 46 H 3.523950 6.455654 6.093238 4.759035 4.400001 47 H 4.917070 6.926144 6.014927 4.912510 4.844437 48 H 3.562910 5.188881 4.586887 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970375504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426340928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000011 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 730. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2252 2146. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000270 -0.000003002 -0.000001957 2 9 -0.000000468 -0.000001571 -0.000000837 3 9 0.000002086 0.000002700 0.000001336 4 8 0.000000613 0.000000663 0.000000504 5 7 -0.000001842 0.000000600 0.000000969 6 7 -0.000002460 0.000001576 0.000001307 7 7 -0.000002792 0.000002326 0.000002017 8 7 0.000000451 -0.000000856 -0.000000625 9 7 0.000000147 0.000001864 0.000001232 10 6 -0.000002695 0.000002128 0.000001969 11 6 -0.000002436 0.000001062 0.000001079 12 6 -0.000001395 -0.000000212 0.000000095 13 6 0.000000100 -0.000000187 -0.000000134 14 6 0.000000770 -0.000001249 -0.000000991 15 6 0.000002311 -0.000001179 -0.000001237 16 6 0.000000450 -0.000001606 -0.000001035 17 6 -0.000000324 -0.000002602 -0.000001511 18 6 0.000000054 -0.000001422 -0.000001065 19 6 -0.000000031 0.000001360 0.000000750 20 6 0.000000014 -0.000000727 -0.000000507 21 6 -0.000000705 -0.000001141 -0.000000512 22 6 -0.000000758 -0.000000423 -0.000000138 23 6 0.000000166 0.000000592 0.000000387 24 6 0.000000788 0.000001052 0.000000527 25 6 0.000000763 0.000000386 0.000000090 26 6 0.000000468 0.000000227 -0.000000022 27 6 0.000001082 0.000001325 0.000000675 28 6 0.000001639 0.000001596 0.000000683 29 6 0.000001089 0.000000951 0.000000379 30 6 0.000000397 -0.000000138 -0.000000161 31 6 0.000000265 -0.000000569 -0.000000318 32 1 -0.000002985 0.000003049 0.000002562 33 1 -0.000002280 0.000000722 0.000000881 34 1 0.000000536 0.000000520 0.000000105 35 1 0.000000375 -0.000001952 -0.000001334 36 1 -0.000000758 -0.000003187 -0.000001897 37 1 -0.000001323 -0.000001964 -0.000000995 38 1 -0.000001271 -0.000000776 -0.000000251 39 1 0.000001359 0.000001901 0.000000934 40 1 0.000001323 0.000000682 0.000000205 41 1 0.000001468 0.000001887 0.000000902 42 1 0.000001400 0.000001228 0.000000485 43 1 0.000000185 -0.000000744 -0.000000523 44 1 -0.000001822 -0.000001006 -0.000000273 45 1 -0.000001718 -0.000000675 -0.000000129 46 1 0.000002699 -0.000000399 -0.000000787 47 1 0.000002732 -0.000001887 -0.000001747 48 1 0.000002603 -0.000000921 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003187 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000044 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= -3.00D-11 DEPred=-7.45D-12 R= 4.03D+00 Trust test= 4.03D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.78746841D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -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 0.000019 0.000004 NO Predicted change in Energy=-8.741401D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995621 7.983385 6.705346 2 9 0 -2.015821 10.796394 2.824373 3 9 0 2.461902 9.478488 0.052734 4 8 0 1.049061 8.394236 4.505518 5 7 0 1.083588 11.158336 5.096603 6 7 0 2.107065 10.873408 5.928149 7 7 0 2.704450 12.485578 4.457019 8 7 0 -0.529292 7.361554 6.476196 9 7 0 3.815249 4.266441 11.913518 10 6 0 3.051370 11.696179 5.506354 11 6 0 1.457810 12.111875 4.225240 12 6 0 -0.144641 10.403718 5.144053 13 6 0 -0.084436 9.167520 4.203922 14 6 0 -1.387742 8.321471 4.371862 15 6 0 -1.376300 7.099209 3.446649 16 6 0 -1.519538 7.873714 5.799363 17 6 0 -2.201485 7.296347 8.061287 18 6 0 -0.888085 7.035865 7.764221 19 6 0 3.016504 4.738426 11.211703 20 6 0 0.111995 6.451377 8.664036 21 6 0 -0.089778 6.418172 10.052225 22 6 0 0.857426 5.854161 10.892026 23 6 0 2.034943 5.317660 10.349718 24 6 0 2.252421 5.352695 8.964999 25 6 0 1.295662 5.916002 8.134338 26 6 0 0.061835 9.644873 2.768030 27 6 0 1.202548 9.324512 2.032175 28 6 0 1.349005 9.801971 0.737664 29 6 0 0.392141 10.601092 0.127929 30 6 0 -0.751301 10.927087 0.851521 31 6 0 -0.895477 10.448479 2.144772 32 1 0 4.023662 11.731591 5.978960 33 1 0 0.798780 12.498476 3.461005 34 1 0 0.851649 7.943416 5.351500 35 1 0 -2.242824 8.955950 4.124739 36 1 0 -2.739599 7.103856 8.978919 37 1 0 -0.985788 6.852587 10.484246 38 1 0 0.697613 5.833790 11.965111 39 1 0 3.164682 4.936679 8.549749 40 1 0 1.455256 5.938355 7.061681 41 1 0 1.971917 8.707465 2.479579 42 1 0 0.541087 10.957472 -0.885622 43 1 0 -1.532123 11.548538 0.425906 44 1 0 -0.974357 11.057417 4.872946 45 1 0 -0.277749 10.078350 6.176998 46 1 0 -0.497674 6.482886 3.650285 47 1 0 -2.273081 6.493712 3.600655 48 1 0 -1.346264 7.412249 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892338 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622499 4.241475 4.795728 0.000000 5 N 5.413715 3.860100 5.492018 2.826804 0.000000 6 N 5.915545 5.161157 6.049150 3.047875 1.349132 7 N 7.603652 5.272555 5.338459 4.413813 2.190396 8 N 2.553814 5.229121 7.395236 2.727857 4.349737 9 N 9.344982 12.619597 13.025943 8.920143 10.071271 10 C 7.196425 5.803366 5.916722 3.989203 2.080706 11 C 6.559603 3.969764 5.035150 3.750529 1.344824 12 C 4.052620 3.006065 5.794105 2.422946 1.442306 13 C 4.016752 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900281 2.441551 3.831517 15 C 3.744739 3.803339 5.649020 2.946299 5.024929 16 C 1.735412 4.199872 7.172929 2.922786 4.249574 17 C 1.715008 6.301593 9.520811 4.941144 5.873331 18 C 2.541795 6.309950 8.755333 4.027016 5.291356 19 C 8.184294 11.505241 12.136653 7.887248 9.074461 20 C 3.980050 7.583432 9.425497 4.684663 5.985485 21 C 4.700577 8.667198 10.764127 5.997312 6.957308 22 C 6.075184 9.887782 11.541245 6.875768 7.859538 23 C 6.759743 10.151651 11.114074 6.677720 7.912886 24 C 6.290351 9.249813 9.823162 5.530463 7.073621 25 C 4.973048 7.935986 8.908633 4.401226 6.062579 26 C 5.254620 2.376095 3.627787 2.357451 2.959189 27 C 6.423533 3.626557 2.351142 2.646960 3.573204 28 C 7.602385 4.082314 1.346221 4.033412 4.572803 29 C 7.848040 3.620392 2.355802 4.946215 5.047410 30 C 6.926011 2.346963 3.614025 4.796701 4.630445 31 C 5.593400 1.355755 4.073021 3.684327 3.624073 32 H 7.990433 6.877599 6.529604 4.707145 3.122692 33 H 6.731216 3.350278 4.847950 4.242456 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233339 35 H 2.858691 2.264888 6.244095 3.361105 4.106098 36 H 2.451174 7.213676 10.600532 6.002528 6.791755 37 H 4.426988 8.676879 11.295944 6.500960 7.200589 38 H 6.776863 10.749105 12.581783 7.894614 8.699205 39 H 7.115728 9.692977 9.660289 5.725937 7.413783 40 H 4.911154 7.321455 7.916516 3.567957 5.589979 41 H 6.561846 4.514926 2.593094 2.248156 3.693875 42 H 8.886860 4.508634 2.599507 5.991044 6.010131 43 H 7.367734 2.559751 4.514045 5.766747 5.367459 44 H 4.110093 2.312884 6.126609 3.364782 2.072522 45 H 3.472011 3.844031 6.735884 2.718549 2.046182 46 H 4.221924 4.646854 5.538510 2.603282 5.143157 47 H 3.518565 4.379710 6.626966 3.932861 5.938333 48 H 4.645931 3.475779 4.927472 3.337082 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425365 6.386689 0.000000 9 N 9.077144 11.152913 7.617036 0.000000 10 C 1.321581 1.358163 5.705323 9.840543 0.000000 11 C 2.203459 1.321926 5.619691 11.234677 2.086501 12 C 2.430143 3.594925 3.343250 9.958541 3.466440 13 C 3.268897 4.341826 2.936433 9.933076 4.233642 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704056 6.832741 3.156644 10.327857 6.706622 16 C 4.708184 6.396347 1.304223 8.880048 5.965760 17 C 5.992433 7.999192 2.304994 7.760226 7.312913 18 C 5.202770 7.317327 1.376159 6.856218 6.506597 19 C 8.147455 10.283068 6.471359 1.163318 8.997919 20 C 5.569537 7.799449 2.454855 5.389543 6.791085 21 C 6.456257 8.713637 3.724396 4.831520 7.641278 22 C 7.168996 9.423190 4.867728 3.508992 8.243060 23 C 7.100831 9.303289 5.075133 2.592301 8.073215 24 C 6.302528 8.450103 4.238818 3.509436 7.269136 25 C 5.486485 7.659418 2.858236 4.832346 6.587812 26 C 3.959623 4.231513 4.394710 11.254137 4.543522 27 C 4.289038 4.257690 5.157693 11.404001 4.594874 28 C 5.353855 4.782529 6.512633 12.713150 5.406152 29 C 6.054558 5.257289 7.186386 13.811068 6.099030 30 C 5.826259 5.231704 6.663279 13.696181 6.059644 31 C 4.848687 4.738748 5.331457 12.483467 5.332410 32 H 2.100572 2.150610 6.330391 9.538914 1.081648 33 H 3.230984 2.150299 6.102715 12.178278 3.146632 34 H 3.239359 4.986402 1.873634 8.084748 4.352699 35 H 5.084335 6.086395 3.317776 10.925055 6.119331 36 H 6.856156 8.890905 3.348953 7.721971 8.165995 37 H 6.818413 9.037473 4.065944 5.637458 8.033582 38 H 7.989319 10.229620 5.828168 3.489828 9.034563 39 H 6.575415 8.599310 4.881094 3.491046 7.413902 40 H 5.105340 7.156178 2.511318 5.648467 6.174072 41 H 4.074581 4.326778 4.903108 10.588663 4.388507 42 H 6.991911 5.963142 8.262730 14.809052 6.906849 43 H 6.631302 5.922539 7.425801 14.614669 6.844060 44 H 3.262281 3.968157 4.053134 10.891618 4.125010 45 H 2.526140 4.200784 2.744772 9.134472 3.761671 46 H 5.590171 6.851039 2.959532 9.580968 6.574126 47 H 6.616996 7.836557 3.473138 10.541926 7.684213 48 H 6.029482 6.810233 4.157809 11.271601 6.880566 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323883 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162053 4.732506 4.781470 3.914705 4.691980 18 C 6.617664 4.331330 4.226764 3.662041 4.345549 19 C 10.276571 8.882833 8.851084 8.889264 9.228547 20 C 7.318152 5.298786 5.225767 4.916220 5.464049 21 C 8.292589 6.322795 6.462321 6.129746 6.764066 22 C 9.163267 7.398769 7.523044 7.323997 7.872313 23 C 9.165351 7.597204 7.555395 7.514813 7.903344 24 C 8.293565 6.771880 6.533119 6.569728 6.831553 25 C 7.327767 5.581744 5.284431 5.209910 5.523929 26 C 3.187209 2.502791 1.520213 2.534748 3.001527 27 C 3.555852 3.558566 2.529320 3.631781 3.688247 28 C 4.184577 4.691412 3.804238 4.784252 4.697959 29 C 4.495117 5.048623 4.346950 5.135721 5.138528 30 C 4.203080 4.366668 3.844396 4.425731 4.666687 31 C 3.554320 3.092159 2.557097 3.118721 3.625422 32 H 3.131093 4.453658 5.157683 6.595072 7.551897 33 H 1.080665 2.847931 3.525232 4.801866 5.820934 34 H 4.360268 2.662464 1.921359 2.473356 3.050393 35 H 4.864633 2.745433 2.170177 1.093068 2.158276 36 H 8.080591 5.685867 5.840308 4.953290 5.697773 37 H 8.532668 6.468053 6.753800 6.299240 7.052736 38 H 9.994891 8.253512 8.483007 8.258008 8.858137 39 H 8.549749 7.241470 6.880625 7.045290 7.165102 40 H 6.793950 5.116291 4.578750 4.582249 4.736428 41 H 3.860264 3.802172 2.722792 3.875182 3.838264 42 H 5.319205 6.093755 5.431267 6.189509 6.109921 43 H 4.867442 5.049419 4.694512 5.099547 5.380121 44 H 2.728890 1.090528 2.193459 2.812005 4.226499 45 H 3.310097 1.091126 2.181744 2.752676 4.187708 46 H 5.986652 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716843 1.403169 22 C 5.971915 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420477 7.309295 28 C 6.129234 8.515844 7.875813 11.752682 8.693909 29 C 6.577102 8.976994 8.524247 12.810471 9.495459 30 C 5.864676 8.201588 7.933836 12.642359 9.045035 31 C 4.513857 6.829843 6.574512 11.406907 7.713147 32 H 6.755925 7.922116 7.025828 8.792059 7.098692 33 H 5.677230 7.564809 7.155648 11.189727 8.006910 34 H 2.414118 4.133192 3.109912 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026800 2.681295 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648545 6.840815 42 H 7.644917 10.048518 9.604234 13.825682 10.568111 43 H 6.509879 8.765171 8.638858 13.542564 9.826035 44 H 3.360273 5.081044 4.953766 9.799819 6.063673 45 H 2.558333 3.871801 3.485470 8.044572 4.414996 46 H 2.756293 4.798087 4.169254 8.518663 5.050782 47 H 2.703063 4.532835 4.421248 9.433387 5.597161 48 H 3.435157 5.726934 5.397136 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968318 9.000098 8.949855 7.850088 6.650118 27 C 8.627754 9.521523 9.269804 8.058636 6.990208 28 C 10.014053 10.905867 10.628788 9.396875 8.355501 29 C 10.780572 11.773514 11.623184 10.445100 9.320354 30 C 10.267468 11.363729 11.377371 10.291974 9.074165 31 C 8.911810 10.034684 10.111073 9.076992 7.824279 32 H 7.857754 8.288995 8.012304 7.262509 6.775597 33 H 9.011316 9.968472 10.027291 9.136148 8.088009 34 H 5.030853 5.921356 5.768619 4.661692 3.471562 35 H 6.797869 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290414 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175355 8.952804 8.569354 7.307109 6.342388 42 H 11.859163 12.839659 12.659855 11.461977 10.360766 43 H 11.003047 12.152182 12.248667 11.208361 9.956995 44 H 7.009280 8.164473 8.485029 7.726632 6.497985 45 H 5.333819 6.431476 6.739755 6.042063 4.861269 46 H 6.415248 7.394214 7.256328 6.089872 4.862524 47 H 6.811408 7.960728 8.092714 7.110434 5.798617 48 H 7.818391 8.910810 8.889418 7.764967 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510039 5.415702 6.192610 6.978578 7.052527 33 H 3.027598 3.504088 3.871753 3.856789 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271860 8.290301 9.587221 10.018906 9.199186 37 H 8.272506 9.073959 10.447295 11.099697 10.461641 38 H 9.975714 10.540556 11.925869 12.764771 12.310683 39 H 8.076077 8.098260 9.380641 10.521388 10.511072 40 H 5.840834 6.068431 7.411614 8.423079 8.265739 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906599 4.958905 4.029715 45 H 3.453155 4.465323 5.684107 6.108457 5.413438 46 H 3.330103 3.685630 4.786430 5.491665 5.258168 47 H 4.009353 4.749058 5.679859 6.002816 5.434001 48 H 2.665141 3.207539 3.967089 4.283920 3.886528 31 32 33 34 35 31 C 0.000000 32 H 6.367520 0.000000 33 H 2.967401 4.162700 0.000000 34 H 4.428419 4.980526 4.932073 0.000000 35 H 2.821925 7.100082 4.716078 3.479358 0.000000 36 H 7.828976 8.726820 8.489372 5.173016 5.219205 37 H 9.082148 8.318465 9.186221 5.559781 6.815247 38 H 10.966875 9.037735 10.805003 6.943638 8.936749 39 H 9.374890 7.315574 9.416665 4.961792 8.060792 40 H 7.074120 6.428886 7.512058 2.703578 5.604222 41 H 3.371227 5.059710 4.087935 3.175956 4.531262 42 H 3.392060 7.736283 4.618903 6.934167 6.071241 43 H 2.137743 7.857269 3.943009 6.552919 4.572524 44 H 2.796420 5.163136 2.685935 3.641472 2.566123 45 H 4.096026 4.612435 3.793751 2.552436 3.055007 46 H 4.260369 7.308496 6.156618 2.616859 3.063773 47 H 4.433685 8.528814 6.746334 3.864070 2.517577 48 H 3.080084 7.765534 5.621136 3.718299 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324865 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304077 4.963808 4.307661 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732885 9.992856 7.244893 5.378715 42 H 11.087038 12.184224 13.835388 11.496061 9.443880 43 H 9.714279 11.113983 13.068409 11.479263 9.188694 44 H 5.967054 7.011947 8.965521 8.253118 6.074404 45 H 4.770648 5.427637 7.243609 6.626994 4.574443 46 H 5.814308 6.861338 8.425341 6.309386 3.968384 47 H 5.432830 7.012114 8.900823 7.515793 5.117385 48 H 6.732152 8.111851 9.907824 8.018696 5.635106 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955474 4.508710 0.000000 45 H 4.539959 7.164073 6.067121 1.773242 0.000000 46 H 3.523944 6.455648 6.093237 4.759040 4.400001 47 H 4.917064 6.926136 6.014924 4.912515 4.844432 48 H 3.562903 5.188873 4.586885 4.420660 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969833818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425799579 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000010 -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 4.00D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2255 855. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2942 2766. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000180 -0.000003054 -0.000001855 2 9 -0.000000505 -0.000001542 -0.000000980 3 9 0.000002187 0.000002694 0.000001282 4 8 0.000000618 0.000000871 0.000000209 5 7 -0.000002144 0.000000774 0.000000756 6 7 -0.000002087 0.000001298 0.000001318 7 7 -0.000002777 0.000002066 0.000001827 8 7 0.000000367 -0.000000939 -0.000000682 9 7 0.000000060 0.000001892 0.000001153 10 6 -0.000002748 0.000002411 0.000002107 11 6 -0.000002401 0.000001205 0.000001360 12 6 -0.000001428 -0.000000481 0.000000015 13 6 0.000000214 -0.000000097 -0.000000122 14 6 0.000000736 -0.000001330 -0.000000940 15 6 0.000002303 -0.000001033 -0.000001082 16 6 0.000000329 -0.000001655 -0.000001188 17 6 -0.000000448 -0.000002552 -0.000001631 18 6 0.000000001 -0.000001405 -0.000000813 19 6 0.000000131 0.000001321 0.000000856 20 6 0.000000008 -0.000000718 -0.000000401 21 6 -0.000000732 -0.000001087 -0.000000639 22 6 -0.000000568 -0.000000519 -0.000000194 23 6 -0.000000025 0.000000654 0.000000445 24 6 0.000000766 0.000001043 0.000000543 25 6 0.000000767 0.000000343 0.000000082 26 6 0.000000555 0.000000211 0.000000099 27 6 0.000001280 0.000001286 0.000000537 28 6 0.000001324 0.000001674 0.000000872 29 6 0.000001184 0.000000923 0.000000355 30 6 0.000000540 -0.000000177 -0.000000220 31 6 0.000000077 -0.000000429 -0.000000359 32 1 -0.000003003 0.000003042 0.000002504 33 1 -0.000002273 0.000000731 0.000000932 34 1 0.000000571 0.000000385 0.000000275 35 1 0.000000341 -0.000001977 -0.000001327 36 1 -0.000000657 -0.000003195 -0.000001906 37 1 -0.000001315 -0.000001932 -0.000000997 38 1 -0.000001254 -0.000000758 -0.000000252 39 1 0.000001352 0.000001879 0.000000952 40 1 0.000001310 0.000000695 0.000000153 41 1 0.000001463 0.000001874 0.000000934 42 1 0.000001376 0.000001221 0.000000544 43 1 0.000000163 -0.000000753 -0.000000509 44 1 -0.000001831 -0.000001022 -0.000000319 45 1 -0.000001703 -0.000000586 -0.000000024 46 1 0.000002723 -0.000000412 -0.000000796 47 1 0.000002726 -0.000001922 -0.000001763 48 1 0.000002608 -0.000000917 -0.000001111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003195 RMS 0.000001352 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 0.000000042 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= 2.18D-11 DEPred=-8.74D-12 R=-2.50D+00 Trust test=-2.50D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.69911658D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976481D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 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2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 0.00000 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0.00000 0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000019 0.000004 NO Predicted change in Energy=-8.585168D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983393 6.705350 2 9 0 -2.015820 10.796387 2.824369 3 9 0 2.461920 9.478500 0.052750 4 8 0 1.049063 8.394233 4.505522 5 7 0 1.083581 11.158342 5.096596 6 7 0 2.107077 10.873410 5.928117 7 7 0 2.704421 12.485605 4.456997 8 7 0 -0.529294 7.361546 6.476197 9 7 0 3.815243 4.266425 11.913516 10 6 0 3.051367 11.696195 5.506315 11 6 0 1.457778 12.111896 4.225239 12 6 0 -0.144641 10.403713 5.144057 13 6 0 -0.084435 9.167517 4.203926 14 6 0 -1.387741 8.321467 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201484 7.296354 8.061292 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738413 11.211702 20 6 0 0.111993 6.451373 8.664039 21 6 0 -0.089772 6.418183 10.052229 22 6 0 0.857431 5.854169 10.892029 23 6 0 2.034939 5.317650 10.349718 24 6 0 2.252408 5.352670 8.964998 25 6 0 1.295650 5.915980 8.134338 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202557 9.324516 2.032184 28 6 0 1.349019 9.801978 0.737675 29 6 0 0.392155 10.601096 0.127936 30 6 0 -0.751291 10.927087 0.851523 31 6 0 -0.895472 10.448476 2.144773 32 1 0 4.023669 11.731607 5.978902 33 1 0 0.798731 12.498504 3.461023 34 1 0 0.851650 7.943410 5.351502 35 1 0 -2.242823 8.955945 4.124739 36 1 0 -2.739597 7.103868 8.978926 37 1 0 -0.985774 6.852613 10.484251 38 1 0 0.697625 5.833810 11.965115 39 1 0 3.164662 4.936639 8.549746 40 1 0 1.455238 5.938322 7.061679 41 1 0 1.971926 8.707471 2.479591 42 1 0 0.541105 10.957479 -0.885612 43 1 0 -1.532114 11.548535 0.425907 44 1 0 -0.974364 11.057407 4.872955 45 1 0 -0.277739 10.078346 6.177003 46 1 0 -0.497669 6.482883 3.650289 47 1 0 -2.273076 6.493707 3.600655 48 1 0 -1.346258 7.412245 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892336 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795726 0.000000 5 N 5.413712 3.860093 5.492001 2.826812 0.000000 6 N 5.915557 5.161150 6.049102 3.047867 1.349132 7 N 7.603649 5.272534 5.338434 4.413830 2.190396 8 N 2.553814 5.229124 7.395237 2.727859 4.349750 9 N 9.344982 12.619599 13.025935 8.920142 10.071291 10 C 7.196433 5.803350 5.916670 3.989206 2.080706 11 C 6.559592 3.969747 5.035151 3.750551 1.344824 12 C 4.052613 3.006070 5.794100 2.422946 1.442306 13 C 4.016749 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744745 3.803338 5.649028 2.946297 5.024929 16 C 1.735412 4.199873 7.172932 2.922787 4.249579 17 C 1.715008 6.301592 9.520812 4.941143 5.873332 18 C 2.541795 6.309951 8.755333 4.027015 5.291365 19 C 8.184294 11.505243 12.136647 7.887247 9.074480 20 C 3.980050 7.583434 9.425495 4.684663 5.985498 21 C 4.700578 8.667196 10.764119 5.997306 6.957311 22 C 6.075185 9.887781 11.541236 6.875763 7.859544 23 C 6.759742 10.151654 11.114070 6.677720 7.912904 24 C 6.290350 9.249818 9.823163 5.530467 7.073650 25 C 4.973047 7.935992 8.908636 4.401232 6.062608 26 C 5.254619 2.376096 3.627787 2.357450 2.959181 27 C 6.423534 3.626557 2.351142 2.646958 3.573192 28 C 7.602387 4.082313 1.346221 4.033410 4.572787 29 C 7.848042 3.620391 2.355802 4.946214 5.047393 30 C 6.926011 2.346963 3.614024 4.796700 4.630430 31 C 5.593399 1.355755 4.073021 3.684327 3.624062 32 H 7.990447 6.877582 6.529535 4.707143 3.122693 33 H 6.731195 3.350258 4.847984 4.242486 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233351 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213676 10.600532 6.002527 6.791755 37 H 4.426989 8.676873 11.295933 6.500950 7.200581 38 H 6.776864 10.749102 12.581771 7.894606 8.699205 39 H 7.115727 9.692985 9.660294 5.725946 7.413820 40 H 4.911152 7.321464 7.916525 3.567971 5.590017 41 H 6.561847 4.514926 2.593094 2.248153 3.693866 42 H 8.886863 4.508634 2.599507 5.991042 6.010112 43 H 7.367734 2.559750 4.514045 5.766746 5.367444 44 H 4.110074 2.312891 6.126612 3.364782 2.072521 45 H 3.472010 3.844042 6.735876 2.718546 2.046183 46 H 4.221930 4.646853 5.538518 2.603279 5.143159 47 H 3.518574 4.379709 6.626976 3.932860 5.938334 48 H 4.645936 3.475777 4.927482 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425385 6.386710 0.000000 9 N 9.077174 11.152961 7.617035 0.000000 10 C 1.321581 1.358163 5.705348 9.840591 0.000000 11 C 2.203459 1.321926 5.619706 11.234708 2.086501 12 C 2.430144 3.594924 3.343252 9.958542 3.466440 13 C 3.268889 4.341828 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690470 15 C 5.704050 6.832742 3.156641 10.327851 6.706619 16 C 4.708197 6.396355 1.304223 8.880047 5.965773 17 C 5.992451 7.999199 2.304994 7.760226 7.312932 18 C 5.202793 7.317345 1.376159 6.856218 6.506623 19 C 8.147485 10.283113 6.471358 1.163318 8.997966 20 C 5.569564 7.799477 2.454855 5.389542 6.791120 21 C 6.456276 8.713654 3.724395 4.831521 7.641303 22 C 7.169018 9.423214 4.867727 3.508992 8.243091 23 C 7.100861 9.303330 5.075132 2.592301 8.073260 24 C 6.302567 8.450157 4.238818 3.509436 7.269191 25 C 5.486524 7.659468 2.858236 4.832346 6.587863 26 C 3.959599 4.231500 4.394711 11.254135 4.543499 27 C 4.289001 4.257675 5.157694 11.403996 4.594839 28 C 5.353813 4.782502 6.512634 12.713144 5.406105 29 C 6.054520 5.257253 7.186388 13.811064 6.098984 30 C 5.826230 5.231670 6.663281 13.696179 6.059606 31 C 4.848666 4.738724 5.331459 12.483466 5.332383 32 H 2.100572 2.150609 6.330419 9.538975 1.081648 33 H 3.230984 2.150299 6.102726 12.178305 3.146632 34 H 3.239365 4.986426 1.873636 8.084746 4.352714 35 H 5.084336 6.086388 3.317776 10.925054 6.119328 36 H 6.856175 8.890910 3.348953 7.721970 8.166013 37 H 6.818424 9.037474 4.065942 5.637459 8.033595 38 H 7.989335 10.229636 5.828167 3.489829 9.034588 39 H 6.575460 8.599378 4.881095 3.491045 7.413967 40 H 5.105385 7.156239 2.511319 5.648467 6.174131 41 H 4.074542 4.326775 4.903109 10.588657 4.388476 42 H 6.991870 5.963102 8.262731 14.809047 6.906798 43 H 6.631276 5.922501 7.425802 14.614668 6.844023 44 H 3.262285 3.968152 4.053129 10.891615 4.125010 45 H 2.526148 4.200786 2.744776 9.134469 3.761677 46 H 5.590165 6.851046 2.959529 9.580961 6.574125 47 H 6.616995 7.836558 3.473134 10.541919 7.684212 48 H 6.029470 6.810229 4.157806 11.271595 6.880554 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323890 1.554237 0.000000 14 C 4.741923 2.545060 1.562886 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413363 2.953081 2.505770 1.501871 2.481056 17 C 7.162050 4.732499 4.781467 3.914705 4.691984 18 C 6.617673 4.331328 4.226763 3.662040 4.345549 19 C 10.276601 8.882834 8.851083 8.889262 9.228542 20 C 7.318169 5.298785 5.225766 4.916220 5.464048 21 C 8.292593 6.322786 6.462315 6.129744 6.764066 22 C 9.163277 7.398762 7.523039 7.323995 7.872312 23 C 9.165377 7.597204 7.555394 7.514811 7.903340 24 C 8.293606 6.771889 6.533123 6.569727 6.831546 25 C 7.327804 5.581753 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555857 3.558562 2.529320 3.631784 3.688253 28 C 4.184574 4.691408 3.804238 4.784255 4.697966 29 C 4.495104 5.048621 4.346950 5.135724 5.138535 30 C 4.203061 4.366668 3.844397 4.425734 4.666690 31 C 3.554307 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157675 6.595073 7.551891 33 H 1.080665 2.847929 3.525246 4.801867 5.820943 34 H 4.360291 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080585 5.685859 5.840305 4.953290 5.697777 37 H 8.532657 6.468036 6.753790 6.299237 7.052738 38 H 9.994893 8.253500 8.483000 8.258005 8.858137 39 H 8.549802 7.241484 6.880632 7.045291 7.165093 40 H 6.793999 5.116308 4.578761 4.582250 4.736418 41 H 3.860278 3.802167 2.722791 3.875185 3.838270 42 H 5.319189 6.093753 5.431267 6.189513 6.109928 43 H 4.867418 5.049420 4.694513 5.099548 5.380123 44 H 2.728883 1.090528 2.193458 2.811999 4.226494 45 H 3.310095 1.091126 2.181745 2.752681 4.187711 46 H 5.986663 4.210569 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451290 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420473 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201588 7.933837 12.642358 9.045035 31 C 4.513858 6.829842 6.574512 11.406907 7.713147 32 H 6.755941 7.922143 7.025861 8.792119 7.098735 33 H 5.677229 7.564796 7.155650 11.189751 8.006920 34 H 2.414120 4.133192 3.109912 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824490 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077765 4.648322 2.672958 3.409025 39 H 6.175169 5.882378 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648540 6.840813 42 H 7.644920 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765171 8.638859 13.542563 9.826035 44 H 3.360263 5.081027 4.953755 9.799815 6.063665 45 H 2.558338 3.871798 3.485469 8.044569 4.414994 46 H 2.756293 4.798091 4.169255 8.518657 5.050779 47 H 2.703064 4.532841 4.421249 9.433381 5.597160 48 H 3.435157 5.726937 5.397136 10.189866 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850092 6.650123 27 C 8.627747 9.521516 9.269801 8.058639 6.990212 28 C 10.014046 10.905859 10.628784 9.396877 8.355504 29 C 10.780566 11.773508 11.623182 10.445103 9.320358 30 C 10.267464 11.363724 11.377370 10.291977 9.074169 31 C 8.911805 10.034680 10.111073 9.076996 7.824284 32 H 7.857791 8.289039 8.012361 7.262574 6.775656 33 H 9.011312 9.968475 10.027313 9.136184 8.088042 34 H 5.030848 5.921351 5.768618 4.661696 3.471568 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175347 8.952796 8.569350 7.307111 6.342392 42 H 11.859157 12.839653 12.659853 11.461980 10.360770 43 H 11.003043 12.152179 12.248666 11.208364 9.956999 44 H 7.009264 8.164460 8.485025 7.726636 6.497988 45 H 5.333808 6.431466 6.739752 6.042067 4.861276 46 H 6.415248 7.394213 7.256323 6.089864 4.862517 47 H 6.811411 7.960729 8.092709 7.110425 5.798608 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510011 5.415657 6.192550 6.978520 7.052482 33 H 3.027616 3.504120 3.871781 3.856802 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008922 5.062022 4.101708 36 H 7.271858 8.290300 9.587221 10.018907 9.199187 37 H 8.272497 9.073948 10.447285 11.099688 10.461633 38 H 9.975706 10.540546 11.925858 12.764762 12.310676 39 H 8.076084 8.098266 9.380647 10.521394 10.511078 40 H 5.840844 6.068441 7.411623 8.423088 8.265748 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958910 4.029721 45 H 3.453155 4.465318 5.684102 6.108456 5.413441 46 H 3.330105 3.685635 4.786436 5.491670 5.258171 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207546 3.967098 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367489 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980539 4.932099 0.000000 35 H 2.821926 7.100080 4.716068 3.479359 0.000000 36 H 7.828975 8.726848 8.489353 5.173016 5.219205 37 H 9.082140 8.318490 9.186200 5.559773 6.815245 38 H 10.966869 9.037773 10.804997 6.943631 8.936747 39 H 9.374897 7.315649 9.416715 4.961799 8.060793 40 H 7.074128 6.428950 7.512105 2.703591 5.604223 41 H 3.371227 5.059666 4.087973 3.175954 4.531265 42 H 3.392061 7.736219 4.618914 6.934166 6.071245 43 H 2.137743 7.857225 3.942995 6.552919 4.572526 44 H 2.796425 5.163138 2.685922 3.641471 2.566117 45 H 4.096031 4.612443 3.793745 2.552435 3.055016 46 H 4.260370 7.308491 6.156636 2.616855 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765518 5.621146 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727035 2.462672 0.000000 39 H 6.304074 4.963808 4.307660 0.000000 40 H 4.757202 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732873 9.992845 7.244899 5.378726 42 H 11.087040 12.184214 13.835378 11.496067 9.443889 43 H 9.714280 11.113976 13.068403 11.479269 9.188702 44 H 5.967036 7.011923 8.965503 8.253128 6.074414 45 H 4.770643 5.427619 7.243595 6.627004 4.574458 46 H 5.814313 6.861340 8.425341 6.309375 3.968372 47 H 5.432838 7.012122 8.900827 7.515780 5.117369 48 H 6.732157 8.111853 9.907823 8.018688 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067126 1.773242 0.000000 46 H 3.523950 6.455654 6.093238 4.759035 4.400001 47 H 4.917070 6.926144 6.014927 4.912510 4.844437 48 H 3.562910 5.188881 4.586887 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970459448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426424872 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3094 1478. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000251 -0.000003011 -0.000001941 2 9 -0.000000490 -0.000001568 -0.000000816 3 9 0.000002063 0.000002703 0.000001354 4 8 0.000000640 0.000000659 0.000000504 5 7 -0.000001942 0.000000625 0.000000889 6 7 -0.000002360 0.000001533 0.000001432 7 7 -0.000002899 0.000002248 0.000002061 8 7 0.000000517 -0.000000877 -0.000000609 9 7 0.000000095 0.000001896 0.000001186 10 6 -0.000002678 0.000002194 0.000001887 11 6 -0.000002282 0.000001158 0.000001040 12 6 -0.000001441 -0.000000254 0.000000086 13 6 0.000000091 -0.000000210 -0.000000107 14 6 0.000000783 -0.000001242 -0.000001001 15 6 0.000002307 -0.000001192 -0.000001243 16 6 0.000000379 -0.000001577 -0.000001057 17 6 -0.000000297 -0.000002604 -0.000001537 18 6 0.000000006 -0.000001430 -0.000001004 19 6 0.000000236 0.000001200 0.000000985 20 6 0.000000014 -0.000000720 -0.000000511 21 6 -0.000000709 -0.000001138 -0.000000560 22 6 -0.000000920 -0.000000345 -0.000000090 23 6 0.000000066 0.000000652 0.000000295 24 6 0.000000807 0.000001059 0.000000360 25 6 0.000000715 0.000000413 0.000000093 26 6 0.000000460 0.000000227 -0.000000005 27 6 0.000001119 0.000001317 0.000000645 28 6 0.000001639 0.000001613 0.000000650 29 6 0.000001092 0.000000935 0.000000405 30 6 0.000000418 -0.000000141 -0.000000185 31 6 0.000000256 -0.000000544 -0.000000351 32 1 -0.000003006 0.000003037 0.000002566 33 1 -0.000002286 0.000000704 0.000000895 34 1 0.000000525 0.000000524 0.000000109 35 1 0.000000372 -0.000001944 -0.000001333 36 1 -0.000000752 -0.000003180 -0.000001916 37 1 -0.000001307 -0.000001975 -0.000000992 38 1 -0.000001252 -0.000000789 -0.000000220 39 1 0.000001393 0.000001884 0.000000944 40 1 0.000001333 0.000000676 0.000000214 41 1 0.000001467 0.000001884 0.000000910 42 1 0.000001398 0.000001226 0.000000492 43 1 0.000000186 -0.000000746 -0.000000517 44 1 -0.000001830 -0.000000993 -0.000000277 45 1 -0.000001715 -0.000000687 -0.000000112 46 1 0.000002703 -0.000000400 -0.000000784 47 1 0.000002733 -0.000001882 -0.000001745 48 1 0.000002603 -0.000000916 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003180 RMS 0.000001353 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 0.000000047 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= 4.41D-11 DEPred=-8.59D-12 R=-5.14D+00 Trust test=-5.14D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.18703468D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976503D-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 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 -0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 -0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 -0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 -0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 -0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 -0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 -0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06120 0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05364 -0.00000 0.00000 -0.00000 -0.00000 -3.05365 D13 0.09598 -0.00000 0.00000 -0.00000 -0.00000 0.09598 D14 -1.55612 -0.00000 0.00000 -0.00002 -0.00002 -1.55614 D15 2.58756 -0.00000 0.00000 -0.00002 -0.00002 2.58754 D16 0.53857 -0.00000 0.00000 -0.00002 -0.00002 0.53855 D17 1.47769 -0.00000 0.00000 -0.00002 -0.00002 1.47767 D18 -0.66181 -0.00000 0.00000 -0.00002 -0.00002 -0.66183 D19 -2.71081 -0.00000 0.00000 -0.00002 -0.00002 -2.71083 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00877 D27 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 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-0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000020 0.000004 NO Predicted change in Energy=-9.804994D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983385 6.705346 2 9 0 -2.015821 10.796395 2.824373 3 9 0 2.461901 9.478486 0.052733 4 8 0 1.049061 8.394237 4.505518 5 7 0 1.083589 11.158336 5.096603 6 7 0 2.107065 10.873408 5.928150 7 7 0 2.704452 12.485577 4.457018 8 7 0 -0.529292 7.361554 6.476196 9 7 0 3.815250 4.266441 11.913518 10 6 0 3.051370 11.696179 5.506354 11 6 0 1.457811 12.111874 4.225239 12 6 0 -0.144641 10.403718 5.144053 13 6 0 -0.084436 9.167521 4.203922 14 6 0 -1.387742 8.321471 4.371862 15 6 0 -1.376301 7.099210 3.446650 16 6 0 -1.519538 7.873715 5.799364 17 6 0 -2.201486 7.296346 8.061287 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016505 4.738426 11.211703 20 6 0 0.111995 6.451378 8.664037 21 6 0 -0.089779 6.418170 10.052225 22 6 0 0.857425 5.854160 10.892026 23 6 0 2.034944 5.317661 10.349718 24 6 0 2.252422 5.352697 8.964999 25 6 0 1.295663 5.916004 8.134338 26 6 0 0.061835 9.644873 2.768030 27 6 0 1.202547 9.324511 2.032174 28 6 0 1.349004 9.801970 0.737663 29 6 0 0.392140 10.601091 0.127928 30 6 0 -0.751301 10.927087 0.851521 31 6 0 -0.895477 10.448479 2.144772 32 1 0 4.023662 11.731591 5.978961 33 1 0 0.798782 12.498475 3.461003 34 1 0 0.851649 7.943416 5.351500 35 1 0 -2.242824 8.955950 4.124740 36 1 0 -2.739600 7.103855 8.978919 37 1 0 -0.985790 6.852584 10.484246 38 1 0 0.697611 5.833786 11.965111 39 1 0 3.164684 4.936683 8.549749 40 1 0 1.455258 5.938358 7.061682 41 1 0 1.971916 8.707465 2.479579 42 1 0 0.541086 10.957471 -0.885622 43 1 0 -1.532124 11.548538 0.425906 44 1 0 -0.974357 11.057418 4.872946 45 1 0 -0.277749 10.078350 6.176998 46 1 0 -0.497674 6.482886 3.650285 47 1 0 -2.273081 6.493713 3.600655 48 1 0 -1.346264 7.412250 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892339 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622499 4.241475 4.795728 0.000000 5 N 5.413716 3.860100 5.492018 2.826803 0.000000 6 N 5.915546 5.161157 6.049152 3.047875 1.349132 7 N 7.603654 5.272555 5.338460 4.413812 2.190396 8 N 2.553814 5.229121 7.395236 2.727857 4.349737 9 N 9.344983 12.619597 13.025943 8.920143 10.071272 10 C 7.196425 5.803366 5.916724 3.989203 2.080706 11 C 6.559604 3.969764 5.035150 3.750528 1.344824 12 C 4.052621 3.006065 5.794105 2.422946 1.442306 13 C 4.016752 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900281 2.441551 3.831517 15 C 3.744738 3.803339 5.649019 2.946299 5.024929 16 C 1.735412 4.199872 7.172929 2.922786 4.249574 17 C 1.715008 6.301593 9.520811 4.941145 5.873332 18 C 2.541795 6.309950 8.755333 4.027016 5.291356 19 C 8.184294 11.505241 12.136654 7.887249 9.074461 20 C 3.980050 7.583432 9.425497 4.684663 5.985485 21 C 4.700577 8.667199 10.764128 5.997312 6.957310 22 C 6.075184 9.887783 11.541246 6.875769 7.859539 23 C 6.759743 10.151652 11.114075 6.677720 7.912887 24 C 6.290351 9.249812 9.823162 5.530462 7.073620 25 C 4.973048 7.935985 8.908632 4.401225 6.062578 26 C 5.254621 2.376095 3.627787 2.357451 2.959189 27 C 6.423533 3.626557 2.351142 2.646960 3.573204 28 C 7.602385 4.082314 1.346221 4.033412 4.572803 29 C 7.848040 3.620392 2.355802 4.946215 5.047411 30 C 6.926011 2.346963 3.614025 4.796701 4.630446 31 C 5.593401 1.355755 4.073021 3.684327 3.624073 32 H 7.990433 6.877599 6.529607 4.707145 3.122692 33 H 6.731218 3.350278 4.847948 4.242455 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233338 35 H 2.858691 2.264888 6.244094 3.361105 4.106098 36 H 2.451174 7.213677 10.600532 6.002529 6.791757 37 H 4.426988 8.676880 11.295946 6.500961 7.200592 38 H 6.776863 10.749106 12.581784 7.894615 8.699207 39 H 7.115728 9.692976 9.660288 5.725936 7.413780 40 H 4.911155 7.321454 7.916514 3.567955 5.589976 41 H 6.561847 4.514926 2.593094 2.248156 3.693875 42 H 8.886860 4.508634 2.599507 5.991044 6.010131 43 H 7.367734 2.559751 4.514045 5.766747 5.367459 44 H 4.110094 2.312884 6.126610 3.364782 2.072522 45 H 3.472012 3.844031 6.735884 2.718549 2.046182 46 H 4.221923 4.646854 5.538509 2.603282 5.143157 47 H 3.518564 4.379711 6.626966 3.932861 5.938333 48 H 4.645931 3.475779 4.927471 3.337082 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425365 6.386688 0.000000 9 N 9.077144 11.152913 7.617036 0.000000 10 C 1.321581 1.358163 5.705323 9.840542 0.000000 11 C 2.203459 1.321926 5.619690 11.234677 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268898 4.341826 2.936433 9.933076 4.233642 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704056 6.832740 3.156644 10.327857 6.706623 16 C 4.708184 6.396347 1.304223 8.880049 5.965760 17 C 5.992433 7.999193 2.304994 7.760226 7.312914 18 C 5.202771 7.317327 1.376159 6.856218 6.506597 19 C 8.147455 10.283068 6.471360 1.163318 8.997919 20 C 5.569537 7.799449 2.454855 5.389543 6.791085 21 C 6.456259 8.713639 3.724397 4.831521 7.641279 22 C 7.168998 9.423191 4.867728 3.508992 8.243061 23 C 7.100831 9.303288 5.075133 2.592301 8.073215 24 C 6.302526 8.450101 4.238818 3.509437 7.269134 25 C 5.486483 7.659416 2.858236 4.832347 6.587810 26 C 3.959624 4.231513 4.394710 11.254137 4.543523 27 C 4.289039 4.257690 5.157693 11.404001 4.594876 28 C 5.353857 4.782529 6.512633 12.713150 5.406153 29 C 6.054560 5.257289 7.186386 13.811068 6.099032 30 C 5.826260 5.231705 6.663279 13.696182 6.059645 31 C 4.848688 4.738749 5.331457 12.483467 5.332410 32 H 2.100572 2.150610 6.330391 9.538913 1.081648 33 H 3.230984 2.150299 6.102714 12.178278 3.146632 34 H 3.239359 4.986402 1.873634 8.084749 4.352699 35 H 5.084335 6.086395 3.317776 10.925055 6.119331 36 H 6.856157 8.890906 3.348953 7.721971 8.165996 37 H 6.818416 9.037476 4.065944 5.637458 8.033585 38 H 7.989321 10.229623 5.828169 3.489829 9.034566 39 H 6.575413 8.599306 4.881094 3.491046 7.413898 40 H 5.105337 7.156174 2.511318 5.648468 6.174068 41 H 4.074582 4.326778 4.903108 10.588663 4.388509 42 H 6.991913 5.963142 8.262730 14.809052 6.906850 43 H 6.631303 5.922540 7.425801 14.614670 6.844061 44 H 3.262281 3.968157 4.053135 10.891618 4.125010 45 H 2.526139 4.200784 2.744772 9.134473 3.761671 46 H 5.590172 6.851039 2.959533 9.580969 6.574126 47 H 6.616997 7.836557 3.473138 10.541926 7.684213 48 H 6.029483 6.810233 4.157809 11.271601 6.880566 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323883 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162054 4.732507 4.781470 3.914705 4.691980 18 C 6.617665 4.331330 4.226764 3.662041 4.345549 19 C 10.276571 8.882834 8.851085 8.889264 9.228548 20 C 7.318153 5.298787 5.225767 4.916220 5.464049 21 C 8.292591 6.322797 6.462322 6.129746 6.764066 22 C 9.163269 7.398771 7.523044 7.323997 7.872313 23 C 9.165350 7.597204 7.555395 7.514813 7.903345 24 C 8.293563 6.771879 6.533119 6.569728 6.831553 25 C 7.327765 5.581743 5.284430 5.209910 5.523929 26 C 3.187209 2.502791 1.520213 2.534748 3.001527 27 C 3.555852 3.558566 2.529320 3.631780 3.688247 28 C 4.184576 4.691412 3.804238 4.784251 4.697958 29 C 4.495117 5.048624 4.346950 5.135720 5.138528 30 C 4.203079 4.366668 3.844396 4.425731 4.666687 31 C 3.554320 3.092159 2.557097 3.118721 3.625422 32 H 3.131093 4.453658 5.157683 6.595072 7.551898 33 H 1.080665 2.847931 3.525232 4.801865 5.820933 34 H 4.360267 2.662464 1.921359 2.473356 3.050393 35 H 4.864633 2.745433 2.170177 1.093068 2.158276 36 H 8.080593 5.685869 5.840308 4.953289 5.697772 37 H 8.532671 6.468055 6.753801 6.299240 7.052736 38 H 9.994893 8.253514 8.483008 8.258008 8.858137 39 H 8.549746 7.241469 6.880624 7.045290 7.165102 40 H 6.793946 5.116289 4.578748 4.582249 4.736429 41 H 3.860264 3.802172 2.722792 3.875182 3.838264 42 H 5.319204 6.093755 5.431267 6.189509 6.109921 43 H 4.867442 5.049419 4.694512 5.099547 5.380120 44 H 2.728890 1.090528 2.193459 2.812005 4.226499 45 H 3.310098 1.091126 2.181744 2.752676 4.187708 46 H 5.986652 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716843 1.403169 22 C 5.971915 4.410206 3.771789 2.451261 2.424102 23 C 6.314545 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420478 7.309295 28 C 6.129234 8.515844 7.875813 11.752682 8.693909 29 C 6.577102 8.976994 8.524247 12.810472 9.495459 30 C 5.864676 8.201588 7.933836 12.642360 9.045035 31 C 4.513857 6.829843 6.574512 11.406908 7.713147 32 H 6.755926 7.922117 7.025828 8.792059 7.098692 33 H 5.677230 7.564810 7.155649 11.189727 8.006910 34 H 2.414118 4.133192 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611605 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163160 38 H 6.862470 5.077763 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026800 2.681295 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648545 6.840815 42 H 7.644917 10.048518 9.604235 13.825682 10.568112 43 H 6.509879 8.765171 8.638858 13.542564 9.826035 44 H 3.360273 5.081045 4.953766 9.799820 6.063673 45 H 2.558333 3.871803 3.485471 8.044573 4.414996 46 H 2.756292 4.798086 4.169254 8.518664 5.050782 47 H 2.703063 4.532834 4.421248 9.433388 5.597161 48 H 3.435157 5.726934 5.397136 10.189872 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968319 9.000099 8.949856 7.850088 6.650117 27 C 8.627754 9.521524 9.269804 8.058635 6.990207 28 C 10.014054 10.905868 10.628788 9.396875 8.355500 29 C 10.780573 11.773515 11.623185 10.445100 9.320354 30 C 10.267469 11.363730 11.377371 10.291973 9.074164 31 C 8.911811 10.034685 10.111073 9.076991 7.824278 32 H 7.857755 8.288997 8.012304 7.262506 6.775594 33 H 9.011318 9.968473 10.027291 9.136146 8.088008 34 H 5.030853 5.921356 5.768619 4.661692 3.471561 35 H 6.797869 8.064044 8.383722 7.524545 6.151345 36 H 2.940017 4.261491 5.278811 5.290276 4.290414 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175355 8.952805 8.569354 7.307108 6.342387 42 H 11.859163 12.839660 12.659855 11.461977 10.360766 43 H 11.003048 12.152183 12.248667 11.208360 9.956995 44 H 7.009282 8.164474 8.485030 7.726632 6.497985 45 H 5.333821 6.431477 6.739755 6.042062 4.861269 46 H 6.415248 7.394214 7.256329 6.089872 4.862525 47 H 6.811408 7.960728 8.092714 7.110435 5.798618 48 H 7.818390 8.910810 8.889418 7.764967 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510040 5.415704 6.192611 6.978579 7.052528 33 H 3.027597 3.504086 3.871752 3.856788 3.417809 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271860 8.290301 9.587221 10.018907 9.199187 37 H 8.272507 9.073960 10.447297 11.099698 10.461642 38 H 9.975715 10.540557 11.925870 12.764772 12.310685 39 H 8.076076 8.098259 9.380640 10.521387 10.511071 40 H 5.840832 6.068430 7.411612 8.423077 8.265738 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906599 4.958905 4.029715 45 H 3.453155 4.465323 5.684107 6.108457 5.413438 46 H 3.330103 3.685630 4.786429 5.491664 5.258168 47 H 4.009353 4.749057 5.679858 6.002815 5.434000 48 H 2.665141 3.207538 3.967088 4.283919 3.886528 31 32 33 34 35 31 C 0.000000 32 H 6.367520 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980526 4.932071 0.000000 35 H 2.821925 7.100082 4.716078 3.479358 0.000000 36 H 7.828976 8.726821 8.489373 5.173017 5.219205 37 H 9.082150 8.318468 9.186224 5.559782 6.815248 38 H 10.966877 9.037738 10.805006 6.943639 8.936749 39 H 9.374889 7.315570 9.416662 4.961791 8.060792 40 H 7.074118 6.428882 7.512055 2.703576 5.604222 41 H 3.371227 5.059712 4.087933 3.175956 4.531262 42 H 3.392060 7.736285 4.618902 6.934167 6.071241 43 H 2.137743 7.857270 3.943009 6.552919 4.572524 44 H 2.796420 5.163136 2.685936 3.641472 2.566123 45 H 4.096026 4.612435 3.793751 2.552436 3.055007 46 H 4.260369 7.308496 6.156617 2.616859 3.063773 47 H 4.433685 8.528815 6.746333 3.864070 2.517577 48 H 3.080084 7.765534 5.621135 3.718299 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324864 0.000000 38 H 4.727032 2.462671 0.000000 39 H 6.304077 4.963808 4.307661 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732886 9.992858 7.244892 5.378713 42 H 11.087039 12.184225 13.835389 11.496060 9.443879 43 H 9.714280 11.113985 13.068410 11.479262 9.188693 44 H 5.967056 7.011950 8.965523 8.253117 6.074402 45 H 4.770649 5.427640 7.243611 6.626993 4.574441 46 H 5.814307 6.861337 8.425341 6.309387 3.968385 47 H 5.432829 7.012113 8.900822 7.515795 5.117386 48 H 6.732152 8.111851 9.907824 8.018696 5.635107 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955473 4.508710 0.000000 45 H 4.539959 7.164073 6.067121 1.773242 0.000000 46 H 3.523944 6.455648 6.093237 4.759040 4.400001 47 H 4.917063 6.926136 6.014923 4.912515 4.844432 48 H 3.562902 5.188873 4.586885 4.420660 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969307605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425273377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000012 -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 127. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2823 1527. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000170 -0.000003056 -0.000001850 2 9 -0.000000501 -0.000001544 -0.000000985 3 9 0.000002194 0.000002693 0.000001279 4 8 0.000000620 0.000000877 0.000000204 5 7 -0.000002194 0.000000765 0.000000755 6 7 -0.000002066 0.000001289 0.000001318 7 7 -0.000002757 0.000002049 0.000001844 8 7 0.000000373 -0.000000935 -0.000000706 9 7 0.000000071 0.000001884 0.000001164 10 6 -0.000002750 0.000002440 0.000002088 11 6 -0.000002383 0.000001212 0.000001373 12 6 -0.000001427 -0.000000485 0.000000011 13 6 0.000000210 -0.000000086 -0.000000121 14 6 0.000000737 -0.000001327 -0.000000939 15 6 0.000002298 -0.000001033 -0.000001080 16 6 0.000000312 -0.000001661 -0.000001191 17 6 -0.000000459 -0.000002548 -0.000001644 18 6 -0.000000010 -0.000001405 -0.000000796 19 6 0.000000040 0.000001379 0.000000775 20 6 0.000000019 -0.000000720 -0.000000395 21 6 -0.000000717 -0.000001095 -0.000000636 22 6 -0.000000501 -0.000000551 -0.000000208 23 6 -0.000000021 0.000000649 0.000000453 24 6 0.000000766 0.000001033 0.000000615 25 6 0.000000779 0.000000335 0.000000095 26 6 0.000000553 0.000000210 0.000000094 27 6 0.000001279 0.000001284 0.000000542 28 6 0.000001323 0.000001673 0.000000875 29 6 0.000001183 0.000000924 0.000000353 30 6 0.000000540 -0.000000177 -0.000000216 31 6 0.000000076 -0.000000430 -0.000000357 32 1 -0.000003004 0.000003038 0.000002506 33 1 -0.000002287 0.000000736 0.000000925 34 1 0.000000576 0.000000378 0.000000280 35 1 0.000000344 -0.000001979 -0.000001327 36 1 -0.000000657 -0.000003195 -0.000001901 37 1 -0.000001319 -0.000001928 -0.000000995 38 1 -0.000001252 -0.000000755 -0.000000264 39 1 0.000001339 0.000001883 0.000000957 40 1 0.000001310 0.000000694 0.000000149 41 1 0.000001461 0.000001875 0.000000937 42 1 0.000001376 0.000001223 0.000000542 43 1 0.000000161 -0.000000752 -0.000000508 44 1 -0.000001828 -0.000001025 -0.000000317 45 1 -0.000001698 -0.000000581 -0.000000028 46 1 0.000002725 -0.000000413 -0.000000796 47 1 0.000002728 -0.000001923 -0.000001763 48 1 0.000002609 -0.000000917 -0.000001110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003195 RMS 0.000001352 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 0.000000047 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= -8.91D-11 DEPred=-9.80D-12 R= 9.09D+00 Trust test= 9.09D+00 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-3.31292577D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976480D-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 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 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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=-1.057951D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983393 6.705351 2 9 0 -2.015820 10.796386 2.824369 3 9 0 2.461921 9.478500 0.052751 4 8 0 1.049063 8.394232 4.505522 5 7 0 1.083581 11.158343 5.096596 6 7 0 2.107078 10.873411 5.928115 7 7 0 2.704420 12.485607 4.456995 8 7 0 -0.529294 7.361546 6.476198 9 7 0 3.815243 4.266423 11.913516 10 6 0 3.051368 11.696197 5.506312 11 6 0 1.457777 12.111898 4.225239 12 6 0 -0.144641 10.403713 5.144057 13 6 0 -0.084434 9.167517 4.203926 14 6 0 -1.387741 8.321467 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201485 7.296354 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738412 11.211702 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089772 6.418182 10.052229 22 6 0 0.857431 5.854169 10.892029 23 6 0 2.034938 5.317649 10.349718 24 6 0 2.252407 5.352669 8.964998 25 6 0 1.295650 5.915979 8.134338 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202558 9.324516 2.032185 28 6 0 1.349020 9.801978 0.737676 29 6 0 0.392156 10.601097 0.127937 30 6 0 -0.751291 10.927087 0.851524 31 6 0 -0.895472 10.448476 2.144773 32 1 0 4.023669 11.731609 5.978898 33 1 0 0.798728 12.498505 3.461023 34 1 0 0.851650 7.943409 5.351502 35 1 0 -2.242823 8.955945 4.124740 36 1 0 -2.739597 7.103868 8.978926 37 1 0 -0.985774 6.852613 10.484251 38 1 0 0.697625 5.833809 11.965115 39 1 0 3.164661 4.936638 8.549746 40 1 0 1.455237 5.938321 7.061680 41 1 0 1.971927 8.707471 2.479592 42 1 0 0.541106 10.957480 -0.885612 43 1 0 -1.532113 11.548535 0.425907 44 1 0 -0.974364 11.057406 4.872955 45 1 0 -0.277739 10.078346 6.177003 46 1 0 -0.497669 6.482883 3.650289 47 1 0 -2.273076 6.493707 3.600656 48 1 0 -1.346258 7.412245 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413712 3.860092 5.492000 2.826812 0.000000 6 N 5.915558 5.161149 6.049099 3.047867 1.349132 7 N 7.603649 5.272532 5.338432 4.413831 2.190396 8 N 2.553814 5.229124 7.395237 2.727859 4.349751 9 N 9.344982 12.619600 13.025935 8.920142 10.071292 10 C 7.196434 5.803349 5.916667 3.989207 2.080706 11 C 6.559592 3.969746 5.035151 3.750552 1.344824 12 C 4.052612 3.006070 5.794100 2.422946 1.442306 13 C 4.016749 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744745 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199873 7.172932 2.922787 4.249579 17 C 1.715008 6.301592 9.520812 4.941143 5.873333 18 C 2.541795 6.309951 8.755333 4.027016 5.291366 19 C 8.184294 11.505244 12.136646 7.887247 9.074481 20 C 3.980050 7.583434 9.425495 4.684663 5.985499 21 C 4.700578 8.667196 10.764119 5.997306 6.957312 22 C 6.075185 9.887781 11.541236 6.875763 7.859546 23 C 6.759742 10.151654 11.114069 6.677720 7.912906 24 C 6.290350 9.249819 9.823163 5.530467 7.073651 25 C 4.973047 7.935992 8.908636 4.401232 6.062609 26 C 5.254620 2.376096 3.627787 2.357450 2.959180 27 C 6.423534 3.626557 2.351142 2.646958 3.573191 28 C 7.602387 4.082313 1.346221 4.033409 4.572786 29 C 7.848042 3.620391 2.355802 4.946214 5.047392 30 C 6.926011 2.346963 3.614024 4.796700 4.630429 31 C 5.593400 1.355755 4.073021 3.684327 3.624061 32 H 7.990449 6.877581 6.529531 4.707143 3.122693 33 H 6.731194 3.350256 4.847985 4.242488 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233352 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213676 10.600532 6.002527 6.791756 37 H 4.426989 8.676874 11.295933 6.500950 7.200581 38 H 6.776864 10.749102 12.581771 7.894606 8.699206 39 H 7.115727 9.692985 9.660294 5.725946 7.413821 40 H 4.911152 7.321464 7.916525 3.567971 5.590019 41 H 6.561848 4.514926 2.593094 2.248153 3.693865 42 H 8.886863 4.508634 2.599507 5.991042 6.010111 43 H 7.367734 2.559750 4.514045 5.766746 5.367443 44 H 4.110073 2.312891 6.126612 3.364782 2.072521 45 H 3.472010 3.844043 6.735876 2.718546 2.046183 46 H 4.221930 4.646853 5.538518 2.603279 5.143159 47 H 3.518574 4.379709 6.626977 3.932860 5.938334 48 H 4.645936 3.475776 4.927483 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425387 6.386711 0.000000 9 N 9.077176 11.152964 7.617035 0.000000 10 C 1.321581 1.358163 5.705349 9.840594 0.000000 11 C 2.203459 1.321926 5.619707 11.234710 2.086501 12 C 2.430144 3.594924 3.343252 9.958543 3.466441 13 C 3.268888 4.341828 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690470 15 C 5.704050 6.832742 3.156641 10.327851 6.706619 16 C 4.708198 6.396356 1.304223 8.880048 5.965774 17 C 5.992453 7.999200 2.304994 7.760226 7.312933 18 C 5.202795 7.317347 1.376159 6.856218 6.506625 19 C 8.147487 10.283117 6.471358 1.163318 8.997970 20 C 5.569566 7.799479 2.454855 5.389542 6.791122 21 C 6.456278 8.713656 3.724395 4.831521 7.641306 22 C 7.169021 9.423216 4.867727 3.508992 8.243094 23 C 7.100864 9.303333 5.075132 2.592301 8.073263 24 C 6.302569 8.450160 4.238818 3.509436 7.269195 25 C 5.486526 7.659471 2.858236 4.832346 6.587866 26 C 3.959598 4.231500 4.394711 11.254135 4.543497 27 C 4.288999 4.257674 5.157695 11.403996 4.594837 28 C 5.353810 4.782500 6.512634 12.713144 5.406102 29 C 6.054517 5.257251 7.186388 13.811064 6.098981 30 C 5.826228 5.231667 6.663281 13.696179 6.059603 31 C 4.848665 4.738722 5.331459 12.483466 5.332381 32 H 2.100572 2.150609 6.330421 9.538979 1.081648 33 H 3.230984 2.150299 6.102726 12.178307 3.146632 34 H 3.239366 4.986427 1.873636 8.084746 4.352716 35 H 5.084337 6.086388 3.317776 10.925054 6.119328 36 H 6.856177 8.890911 3.348953 7.721971 8.166015 37 H 6.818426 9.037476 4.065942 5.637459 8.033598 38 H 7.989338 10.229639 5.828167 3.489829 9.034591 39 H 6.575462 8.599381 4.881095 3.491045 7.413970 40 H 5.105387 7.156241 2.511319 5.648467 6.174134 41 H 4.074540 4.326775 4.903109 10.588656 4.388474 42 H 6.991868 5.963099 8.262732 14.809047 6.906794 43 H 6.631275 5.922498 7.425802 14.614668 6.844020 44 H 3.262285 3.968152 4.053129 10.891615 4.125010 45 H 2.526148 4.200786 2.744777 9.134469 3.761677 46 H 5.590164 6.851047 2.959529 9.580961 6.574125 47 H 6.616995 7.836558 3.473134 10.541919 7.684212 48 H 6.029469 6.810228 4.157806 11.271595 6.880554 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741923 2.545060 1.562886 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953081 2.505770 1.501871 2.481056 17 C 7.162050 4.732499 4.781467 3.914705 4.691984 18 C 6.617674 4.331328 4.226763 3.662040 4.345549 19 C 10.276603 8.882835 8.851083 8.889262 9.228542 20 C 7.318171 5.298785 5.225766 4.916220 5.464048 21 C 8.292594 6.322786 6.462315 6.129744 6.764066 22 C 9.163279 7.398762 7.523039 7.323995 7.872312 23 C 9.165379 7.597205 7.555394 7.514811 7.903340 24 C 8.293608 6.771889 6.533123 6.569727 6.831546 25 C 7.327806 5.581753 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555857 3.558562 2.529320 3.631784 3.688253 28 C 4.184573 4.691408 3.804238 4.784255 4.697966 29 C 4.495103 5.048621 4.346950 5.135724 5.138535 30 C 4.203060 4.366668 3.844397 4.425734 4.666691 31 C 3.554306 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453659 5.157675 6.595073 7.551891 33 H 1.080665 2.847929 3.525247 4.801867 5.820943 34 H 4.360293 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080585 5.685859 5.840305 4.953290 5.697778 37 H 8.532658 6.468036 6.753790 6.299237 7.052738 38 H 9.994894 8.253500 8.483000 8.258005 8.858137 39 H 8.549805 7.241485 6.880632 7.045291 7.165092 40 H 6.794001 5.116308 4.578761 4.582250 4.736418 41 H 3.860279 3.802167 2.722791 3.875185 3.838270 42 H 5.319188 6.093752 5.431267 6.189513 6.109928 43 H 4.867417 5.049420 4.694513 5.099549 5.380123 44 H 2.728882 1.090528 2.193458 2.811999 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986664 4.210568 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420473 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201588 7.933837 12.642358 9.045035 31 C 4.513858 6.829842 6.574512 11.406907 7.713147 32 H 6.755942 7.922146 7.025863 8.792123 7.098739 33 H 5.677229 7.564795 7.155651 11.189753 8.006921 34 H 2.414120 4.133192 3.109912 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611604 2.942187 37 H 4.824490 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648539 6.840813 42 H 7.644920 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765171 8.638859 13.542563 9.826035 44 H 3.360263 5.081027 4.953755 9.799815 6.063665 45 H 2.558338 3.871798 3.485469 8.044569 4.414994 46 H 2.756293 4.798091 4.169255 8.518657 5.050779 47 H 2.703064 4.532841 4.421249 9.433381 5.597160 48 H 3.435157 5.726937 5.397136 10.189866 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850092 6.650123 27 C 8.627746 9.521516 9.269800 8.058638 6.990212 28 C 10.014046 10.905859 10.628784 9.396877 8.355504 29 C 10.780566 11.773508 11.623182 10.445103 9.320358 30 C 10.267464 11.363724 11.377370 10.291977 9.074169 31 C 8.911805 10.034680 10.111073 9.076996 7.824284 32 H 7.857794 8.289043 8.012365 7.262578 6.775659 33 H 9.011313 9.968476 10.027314 9.136186 8.088044 34 H 5.030848 5.921351 5.768617 4.661696 3.471568 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175346 8.952795 8.569350 7.307111 6.342392 42 H 11.859157 12.839653 12.659853 11.461979 10.360770 43 H 11.003043 12.152179 12.248666 11.208364 9.956999 44 H 7.009264 8.164460 8.485025 7.726635 6.497988 45 H 5.333808 6.431466 6.739752 6.042067 4.861276 46 H 6.415248 7.394213 7.256323 6.089863 4.862516 47 H 6.811411 7.960729 8.092709 7.110424 5.798607 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510009 5.415654 6.192547 6.978516 7.052479 33 H 3.027616 3.504122 3.871783 3.856802 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062022 4.101708 36 H 7.271858 8.290300 9.587221 10.018907 9.199187 37 H 8.272496 9.073948 10.447285 11.099688 10.461633 38 H 9.975706 10.540546 11.925858 12.764762 12.310676 39 H 8.076084 8.098266 9.380646 10.521394 10.511079 40 H 5.840844 6.068441 7.411623 8.423088 8.265748 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958911 4.029722 45 H 3.453155 4.465318 5.684101 6.108456 5.413441 46 H 3.330105 3.685636 4.786436 5.491670 5.258171 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207546 3.967098 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367487 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980540 4.932100 0.000000 35 H 2.821927 7.100080 4.716067 3.479359 0.000000 36 H 7.828975 8.726851 8.489353 5.173016 5.219205 37 H 9.082140 8.318494 9.186200 5.559773 6.815245 38 H 10.966869 9.037777 10.804998 6.943631 8.936747 39 H 9.374897 7.315653 9.416717 4.961799 8.060793 40 H 7.074128 6.428953 7.512107 2.703591 5.604223 41 H 3.371227 5.059664 4.087975 3.175954 4.531265 42 H 3.392061 7.736215 4.618914 6.934166 6.071245 43 H 2.137743 7.857222 3.942993 6.552919 4.572526 44 H 2.796426 5.163138 2.685922 3.641471 2.566116 45 H 4.096031 4.612443 3.793745 2.552435 3.055017 46 H 4.260370 7.308491 6.156637 2.616855 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765517 5.621147 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727035 2.462672 0.000000 39 H 6.304074 4.963808 4.307660 0.000000 40 H 4.757202 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732873 9.992844 7.244899 5.378726 42 H 11.087040 12.184214 13.835378 11.496067 9.443889 43 H 9.714280 11.113976 13.068403 11.479269 9.188702 44 H 5.967035 7.011923 8.965503 8.253128 6.074414 45 H 4.770643 5.427619 7.243595 6.627004 4.574458 46 H 5.814314 6.861340 8.425341 6.309375 3.968372 47 H 5.432839 7.012122 8.900827 7.515779 5.117368 48 H 6.732157 8.111853 9.907823 8.018688 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523950 6.455654 6.093238 4.759035 4.400002 47 H 4.917070 6.926145 6.014927 4.912509 4.844438 48 H 3.562910 5.188882 4.586887 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970283692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426249095 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000012 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 3.55D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3453 127. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2883 1489. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000278 -0.000002994 -0.000001969 2 9 -0.000000473 -0.000001571 -0.000000824 3 9 0.000002073 0.000002700 0.000001344 4 8 0.000000618 0.000000650 0.000000538 5 7 -0.000001815 0.000000607 0.000000960 6 7 -0.000002491 0.000001599 0.000001320 7 7 -0.000002823 0.000002356 0.000002013 8 7 0.000000464 -0.000000850 -0.000000627 9 7 0.000000167 0.000001855 0.000001249 10 6 -0.000002679 0.000002089 0.000001972 11 6 -0.000002437 0.000001044 0.000001061 12 6 -0.000001391 -0.000000190 0.000000101 13 6 0.000000072 -0.000000196 -0.000000136 14 6 0.000000779 -0.000001233 -0.000000995 15 6 0.000002308 -0.000001202 -0.000001255 16 6 0.000000451 -0.000001604 -0.000001019 17 6 -0.000000306 -0.000002610 -0.000001507 18 6 0.000000055 -0.000001424 -0.000001077 19 6 -0.000000104 0.000001396 0.000000691 20 6 0.000000014 -0.000000722 -0.000000532 21 6 -0.000000695 -0.000001156 -0.000000480 22 6 -0.000000746 -0.000000426 -0.000000145 23 6 0.000000205 0.000000576 0.000000392 24 6 0.000000785 0.000001049 0.000000569 25 6 0.000000774 0.000000387 0.000000095 26 6 0.000000472 0.000000224 -0.000000034 27 6 0.000001058 0.000001329 0.000000693 28 6 0.000001669 0.000001592 0.000000661 29 6 0.000001086 0.000000948 0.000000384 30 6 0.000000379 -0.000000133 -0.000000155 31 6 0.000000293 -0.000000582 -0.000000319 32 1 -0.000002978 0.000003050 0.000002570 33 1 -0.000002272 0.000000717 0.000000887 34 1 0.000000533 0.000000537 0.000000085 35 1 0.000000380 -0.000001952 -0.000001332 36 1 -0.000000772 -0.000003184 -0.000001895 37 1 -0.000001328 -0.000001966 -0.000000995 38 1 -0.000001276 -0.000000775 -0.000000258 39 1 0.000001353 0.000001907 0.000000929 40 1 0.000001324 0.000000680 0.000000209 41 1 0.000001467 0.000001889 0.000000899 42 1 0.000001402 0.000001229 0.000000479 43 1 0.000000187 -0.000000743 -0.000000525 44 1 -0.000001820 -0.000001007 -0.000000264 45 1 -0.000001717 -0.000000687 -0.000000142 46 1 0.000002697 -0.000000398 -0.000000786 47 1 0.000002734 -0.000001883 -0.000001746 48 1 0.000002602 -0.000000921 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003184 RMS 0.000001354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000051 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= 6.87D-11 DEPred=-1.06D-11 R=-6.49D+00 Trust test=-6.49D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-3.86996317D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 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0.00000 0.00000 2.09360 A59 2.09711 0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 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0.01492 D29 -3.13811 -0.00000 0.00000 -0.00000 -0.00000 -3.13811 D30 0.94240 0.00000 0.00000 -0.00002 -0.00002 0.94239 D31 3.06483 -0.00000 0.00000 -0.00002 -0.00002 3.06481 D32 -1.10527 -0.00000 0.00000 -0.00002 -0.00002 -1.10529 D33 3.06357 0.00000 0.00000 -0.00001 -0.00001 3.06355 D34 -1.09720 0.00000 0.00000 -0.00001 -0.00001 -1.09721 D35 1.01589 -0.00000 0.00000 -0.00001 -0.00001 1.01588 D36 -1.12136 0.00000 0.00000 -0.00001 -0.00001 -1.12137 D37 1.00106 -0.00000 0.00000 -0.00001 -0.00001 1.00105 D38 3.11415 -0.00000 0.00000 -0.00001 -0.00001 3.11414 D39 -1.03981 -0.00000 0.00000 -0.00000 -0.00000 -1.03981 D40 1.07956 -0.00000 0.00000 -0.00000 -0.00000 1.07955 D41 -3.13750 -0.00000 0.00000 -0.00000 -0.00000 -3.13750 D42 3.12906 -0.00000 0.00000 -0.00000 -0.00000 3.12906 D43 -1.03476 -0.00000 0.00000 -0.00000 -0.00000 -1.03477 D44 1.03137 -0.00000 0.00000 -0.00000 -0.00000 1.03136 D45 1.03306 0.00000 0.00000 -0.00000 -0.00000 1.03306 D46 -3.13076 -0.00000 0.00000 -0.00000 -0.00000 -3.13077 D47 -1.06463 0.00000 0.00000 -0.00000 -0.00000 -1.06464 D48 -0.03482 -0.00000 0.00000 0.00001 0.00001 -0.03481 D49 -3.13722 -0.00000 0.00000 0.00000 0.00000 -3.13721 D50 2.04023 0.00000 0.00000 0.00001 0.00001 2.04024 D51 -1.06217 0.00000 0.00000 0.00000 0.00000 -1.06216 D52 -2.14191 0.00000 0.00000 0.00001 0.00001 -2.14191 D53 1.03888 0.00000 0.00000 0.00000 0.00000 1.03888 D54 1.00578 -0.00000 0.00000 0.00000 0.00000 1.00578 D55 3.10236 -0.00000 0.00000 0.00000 0.00000 3.10236 D56 -1.08627 -0.00000 0.00000 0.00000 0.00000 -1.08627 D57 -1.11364 0.00000 0.00000 0.00000 0.00000 -1.11364 D58 0.98293 0.00000 0.00000 -0.00000 -0.00000 0.98293 D59 3.07749 0.00000 0.00000 -0.00000 -0.00000 3.07749 D60 3.09194 0.00000 0.00000 0.00000 0.00000 3.09194 D61 -1.09467 -0.00000 0.00000 0.00000 0.00000 -1.09467 D62 0.99989 -0.00000 0.00000 0.00000 0.00000 0.99989 D63 2.33857 0.00000 0.00000 0.00001 0.00001 2.33858 D64 -0.80477 0.00000 0.00000 0.00001 0.00001 -0.80477 D65 -1.80998 0.00000 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0.00737 D84 3.14020 0.00000 0.00000 -0.00000 -0.00000 3.14019 D85 0.00686 0.00000 0.00000 -0.00000 -0.00000 0.00686 D86 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D87 -3.11517 -0.00000 0.00000 -0.00000 -0.00000 -3.11517 D88 0.01639 -0.00000 0.00000 -0.00000 -0.00000 0.01639 D89 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D90 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D91 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D92 -3.13103 -0.00000 0.00000 -0.00000 -0.00000 -3.13103 D93 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D94 0.00359 -0.00000 0.00000 -0.00000 -0.00000 0.00359 D95 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13286 0.00000 0.00000 0.00000 0.00000 -3.13286 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00490 0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.10343 -0.00000 0.00000 -0.00000 -0.00000 -3.10344 D102 0.03222 -0.00000 0.00000 -0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000023 0.000004 NO Predicted change in Energy=-1.240758D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983383 6.705345 2 9 0 -2.015821 10.796395 2.824374 3 9 0 2.461899 9.478485 0.052732 4 8 0 1.049061 8.394237 4.505518 5 7 0 1.083590 11.158335 5.096604 6 7 0 2.107064 10.873407 5.928153 7 7 0 2.704455 12.485574 4.457021 8 7 0 -0.529292 7.361555 6.476196 9 7 0 3.815250 4.266444 11.913518 10 6 0 3.051371 11.696176 5.506358 11 6 0 1.457815 12.111871 4.225240 12 6 0 -0.144641 10.403718 5.144053 13 6 0 -0.084437 9.167521 4.203922 14 6 0 -1.387743 8.321472 4.371862 15 6 0 -1.376302 7.099210 3.446649 16 6 0 -1.519538 7.873715 5.799363 17 6 0 -2.201486 7.296345 8.061286 18 6 0 -0.888085 7.035865 7.764221 19 6 0 3.016505 4.738429 11.211703 20 6 0 0.111995 6.451378 8.664036 21 6 0 -0.089780 6.418168 10.052225 22 6 0 0.857424 5.854159 10.892026 23 6 0 2.034944 5.317662 10.349718 24 6 0 2.252424 5.352701 8.965000 25 6 0 1.295665 5.916007 8.134338 26 6 0 0.061834 9.644874 2.768030 27 6 0 1.202546 9.324511 2.032174 28 6 0 1.349003 9.801970 0.737662 29 6 0 0.392139 10.601091 0.127928 30 6 0 -0.751302 10.927088 0.851520 31 6 0 -0.895478 10.448480 2.144772 32 1 0 4.023662 11.731588 5.978967 33 1 0 0.798787 12.498472 3.461003 34 1 0 0.851649 7.943417 5.351499 35 1 0 -2.242824 8.955951 4.124740 36 1 0 -2.739600 7.103852 8.978918 37 1 0 -0.985792 6.852580 10.484245 38 1 0 0.697610 5.833784 11.965110 39 1 0 3.164687 4.936688 8.549750 40 1 0 1.455260 5.938362 7.061682 41 1 0 1.971915 8.707464 2.479577 42 1 0 0.541084 10.957471 -0.885623 43 1 0 -1.532124 11.548539 0.425906 44 1 0 -0.974356 11.057419 4.872945 45 1 0 -0.277750 10.078350 6.176997 46 1 0 -0.497675 6.482886 3.650284 47 1 0 -2.273082 6.493714 3.600655 48 1 0 -1.346265 7.412250 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892340 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622500 4.241475 4.795728 0.000000 5 N 5.413717 3.860101 5.492020 2.826802 0.000000 6 N 5.915545 5.161158 6.049156 3.047876 1.349132 7 N 7.603654 5.272558 5.338462 4.413810 2.190396 8 N 2.553814 5.229121 7.395236 2.727857 4.349735 9 N 9.344982 12.619596 13.025943 8.920143 10.071268 10 C 7.196425 5.803368 5.916728 3.989202 2.080706 11 C 6.559606 3.969767 5.035150 3.750526 1.344824 12 C 4.052622 3.006064 5.794105 2.422946 1.442306 13 C 4.016752 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900280 2.441551 3.831517 15 C 3.744737 3.803339 5.649018 2.946300 5.024929 16 C 1.735412 4.199872 7.172928 2.922786 4.249573 17 C 1.715008 6.301594 9.520811 4.941145 5.873332 18 C 2.541795 6.309950 8.755333 4.027016 5.291355 19 C 8.184294 11.505240 12.136654 7.887248 9.074458 20 C 3.980050 7.583432 9.425497 4.684663 5.985483 21 C 4.700577 8.667199 10.764129 5.997313 6.957309 22 C 6.075184 9.887783 11.541247 6.875769 7.859538 23 C 6.759743 10.151651 11.114075 6.677720 7.912884 24 C 6.290351 9.249811 9.823161 5.530461 7.073616 25 C 4.973048 7.935985 8.908632 4.401224 6.062574 26 C 5.254621 2.376095 3.627787 2.357451 2.959190 27 C 6.423533 3.626557 2.351142 2.646960 3.573205 28 C 7.602385 4.082314 1.346221 4.033412 4.572805 29 C 7.848040 3.620392 2.355802 4.946215 5.047412 30 C 6.926011 2.346963 3.614025 4.796701 4.630447 31 C 5.593401 1.355755 4.073021 3.684327 3.624075 32 H 7.990432 6.877601 6.529613 4.707145 3.122692 33 H 6.731220 3.350281 4.847945 4.242452 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233337 35 H 2.858691 2.264888 6.244094 3.361105 4.106098 36 H 2.451174 7.213677 10.600532 6.002529 6.791757 37 H 4.426987 8.676881 11.295947 6.500962 7.200592 38 H 6.776863 10.749106 12.581785 7.894616 8.699206 39 H 7.115728 9.692975 9.660287 5.725934 7.413775 40 H 4.911155 7.321453 7.916513 3.567953 5.589971 41 H 6.561846 4.514926 2.593094 2.248156 3.693876 42 H 8.886860 4.508634 2.599507 5.991044 6.010133 43 H 7.367734 2.559751 4.514045 5.766747 5.367461 44 H 4.110097 2.312883 6.126609 3.364782 2.072522 45 H 3.472012 3.844030 6.735885 2.718549 2.046182 46 H 4.221922 4.646854 5.538508 2.603282 5.143156 47 H 3.518562 4.379711 6.626965 3.932862 5.938333 48 H 4.645930 3.475779 4.927470 3.337082 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425362 6.386686 0.000000 9 N 9.077140 11.152906 7.617036 0.000000 10 C 1.321581 1.358163 5.705320 9.840535 0.000000 11 C 2.203459 1.321926 5.619689 11.234672 2.086501 12 C 2.430143 3.594925 3.343250 9.958541 3.466440 13 C 3.268898 4.341826 2.936433 9.933076 4.233643 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704056 6.832740 3.156645 10.327858 6.706623 16 C 4.708183 6.396346 1.304223 8.880048 5.965759 17 C 5.992432 7.999193 2.304994 7.760226 7.312912 18 C 5.202768 7.317325 1.376159 6.856218 6.506594 19 C 8.147450 10.283062 6.471359 1.163318 8.997912 20 C 5.569533 7.799445 2.454856 5.389543 6.791080 21 C 6.456256 8.713637 3.724397 4.831520 7.641276 22 C 7.168995 9.423188 4.867728 3.508991 8.243057 23 C 7.100827 9.303283 5.075133 2.592301 8.073209 24 C 6.302521 8.450094 4.238818 3.509436 7.269127 25 C 5.486478 7.659410 2.858236 4.832346 6.587803 26 C 3.959626 4.231514 4.394710 11.254137 4.543525 27 C 4.289042 4.257691 5.157693 11.404001 4.594879 28 C 5.353861 4.782532 6.512633 12.713150 5.406157 29 C 6.054563 5.257293 7.186386 13.811068 6.099036 30 C 5.826263 5.231708 6.663279 13.696181 6.059648 31 C 4.848690 4.738751 5.331457 12.483467 5.332413 32 H 2.100572 2.150610 6.330388 9.538905 1.081648 33 H 3.230983 2.150299 6.102713 12.178274 3.146632 34 H 3.239358 4.986399 1.873634 8.084748 4.352696 35 H 5.084335 6.086396 3.317776 10.925055 6.119331 36 H 6.856155 8.890906 3.348953 7.721971 8.165994 37 H 6.818415 9.037476 4.065944 5.637458 8.033584 38 H 7.989319 10.229621 5.828169 3.489828 9.034562 39 H 6.575406 8.599297 4.881094 3.491046 7.413889 40 H 5.105331 7.156167 2.511318 5.648467 6.174061 41 H 4.074585 4.326778 4.903108 10.588663 4.388511 42 H 6.991917 5.963146 8.262729 14.809052 6.906855 43 H 6.631305 5.922544 7.425800 14.614669 6.844065 44 H 3.262280 3.968157 4.053135 10.891618 4.125010 45 H 2.526138 4.200784 2.744771 9.134472 3.761670 46 H 5.590172 6.851038 2.959533 9.580970 6.574126 47 H 6.616996 7.836557 3.473139 10.541927 7.684213 48 H 6.029484 6.810234 4.157809 11.271602 6.880567 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323882 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810782 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953082 2.505770 1.501871 2.481056 17 C 7.162054 4.732508 4.781470 3.914705 4.691979 18 C 6.617664 4.331331 4.226765 3.662041 4.345549 19 C 10.276567 8.882833 8.851084 8.889264 9.228548 20 C 7.318150 5.298786 5.225767 4.916220 5.464050 21 C 8.292590 6.322798 6.462323 6.129747 6.764066 22 C 9.163267 7.398771 7.523045 7.323998 7.872313 23 C 9.165347 7.597203 7.555395 7.514813 7.903345 24 C 8.293558 6.771878 6.533118 6.569728 6.831554 25 C 7.327761 5.581741 5.284430 5.209910 5.523930 26 C 3.187209 2.502791 1.520213 2.534747 3.001527 27 C 3.555852 3.558566 2.529320 3.631780 3.688247 28 C 4.184577 4.691412 3.804238 4.784251 4.697958 29 C 4.495119 5.048624 4.346950 5.135720 5.138527 30 C 4.203082 4.366668 3.844396 4.425731 4.666687 31 C 3.554322 3.092159 2.557096 3.118721 3.625422 32 H 3.131094 4.453658 5.157683 6.595072 7.551898 33 H 1.080665 2.847931 3.525231 4.801865 5.820932 34 H 4.360265 2.662463 1.921359 2.473356 3.050394 35 H 4.864634 2.745433 2.170177 1.093068 2.158276 36 H 8.080594 5.685870 5.840309 4.953289 5.697771 37 H 8.532672 6.468057 6.753802 6.299240 7.052735 38 H 9.994893 8.253515 8.483009 8.258008 8.858137 39 H 8.549739 7.241466 6.880623 7.045290 7.165104 40 H 6.793940 5.116286 4.578747 4.582249 4.736430 41 H 3.860263 3.802173 2.722792 3.875181 3.838263 42 H 5.319206 6.093755 5.431267 6.189508 6.109920 43 H 4.867445 5.049419 4.694512 5.099546 5.380120 44 H 2.728891 1.090528 2.193459 2.812006 4.226499 45 H 3.310098 1.091126 2.181744 2.752675 4.187708 46 H 5.986651 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716843 1.403169 22 C 5.971915 4.410206 3.771789 2.451260 2.424102 23 C 6.314545 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202887 6.705507 27 C 4.868909 7.214645 6.516518 10.420478 7.309295 28 C 6.129234 8.515844 7.875813 11.752682 8.693909 29 C 6.577102 8.976994 8.524247 12.810471 9.495459 30 C 5.864676 8.201588 7.933836 12.642359 9.045035 31 C 4.513857 6.829843 6.574512 11.406907 7.713147 32 H 6.755924 7.922114 7.025824 8.792051 7.098686 33 H 5.677230 7.564812 7.155649 11.189723 8.006909 34 H 2.414118 4.133193 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746919 2.727942 4.584454 2.163160 38 H 6.862470 5.077763 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026800 2.681295 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648545 6.840815 42 H 7.644917 10.048518 9.604234 13.825682 10.568112 43 H 6.509879 8.765171 8.638858 13.542564 9.826035 44 H 3.360274 5.081047 4.953767 9.799819 6.063674 45 H 2.558332 3.871803 3.485471 8.044572 4.414996 46 H 2.756292 4.798086 4.169254 8.518665 5.050782 47 H 2.703063 4.532833 4.421247 9.433388 5.597162 48 H 3.435157 5.726933 5.397136 10.189872 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968319 9.000100 8.949855 7.850087 6.650117 27 C 8.627755 9.521525 9.269804 8.058635 6.990206 28 C 10.014054 10.905868 10.628788 9.396874 8.355499 29 C 10.780573 11.773515 11.623185 10.445099 9.320353 30 C 10.267469 11.363730 11.377371 10.291973 9.074163 31 C 8.911811 10.034685 10.111073 9.076990 7.824278 32 H 7.857751 8.288991 8.012297 7.262498 6.775587 33 H 9.011318 9.968472 10.027288 9.136142 8.088004 34 H 5.030854 5.921357 5.768619 4.661691 3.471561 35 H 6.797869 8.064045 8.383722 7.524545 6.151345 36 H 2.940017 4.261491 5.278811 5.290277 4.290414 37 H 1.085446 2.135551 3.391005 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175356 8.952806 8.569354 7.307108 6.342387 42 H 11.859164 12.839660 12.659855 11.461976 10.360765 43 H 11.003048 12.152183 12.248666 11.208360 9.956994 44 H 7.009284 8.164475 8.485030 7.726631 6.497984 45 H 5.333822 6.431478 6.739755 6.042061 4.861267 46 H 6.415248 7.394215 7.256330 6.089874 4.862526 47 H 6.811408 7.960728 8.092715 7.110437 5.798619 48 H 7.818391 8.910810 8.889419 7.764968 6.488757 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510043 5.415708 6.192617 6.978585 7.052533 33 H 3.027596 3.504084 3.871750 3.856787 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008918 5.062018 4.101705 36 H 7.271860 8.290301 9.587221 10.018907 9.199187 37 H 8.272509 9.073961 10.447298 11.099700 10.461643 38 H 9.975716 10.540558 11.925871 12.764773 12.310685 39 H 8.076075 8.098258 9.380639 10.521386 10.511070 40 H 5.840831 6.068428 7.411611 8.423076 8.265737 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906599 4.958905 4.029715 45 H 3.453155 4.465324 5.684107 6.108457 5.413438 46 H 3.330103 3.685629 4.786429 5.491664 5.258168 47 H 4.009353 4.749057 5.679858 6.002815 5.434000 48 H 2.665141 3.207538 3.967088 4.283919 3.886527 31 32 33 34 35 31 C 0.000000 32 H 6.367523 0.000000 33 H 2.967401 4.162700 0.000000 34 H 4.428419 4.980524 4.932069 0.000000 35 H 2.821925 7.100082 4.716079 3.479358 0.000000 36 H 7.828976 8.726818 8.489375 5.173017 5.219205 37 H 9.082151 8.318465 9.186226 5.559783 6.815248 38 H 10.966877 9.037733 10.805006 6.943639 8.936749 39 H 9.374888 7.315560 9.416655 4.961790 8.060792 40 H 7.074117 6.428874 7.512050 2.703574 5.604222 41 H 3.371227 5.059715 4.087930 3.175956 4.531262 42 H 3.392060 7.736291 4.618901 6.934167 6.071241 43 H 2.137743 7.857274 3.943011 6.552919 4.572524 44 H 2.796419 5.163136 2.685937 3.641472 2.566123 45 H 4.096026 4.612434 3.793751 2.552436 3.055006 46 H 4.260369 7.308496 6.156616 2.616860 3.063773 47 H 4.433685 8.528815 6.746333 3.864070 2.517577 48 H 3.080084 7.765536 5.621134 3.718300 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324864 0.000000 38 H 4.727032 2.462671 0.000000 39 H 6.304077 4.963808 4.307660 0.000000 40 H 4.757207 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732887 9.992859 7.244891 5.378711 42 H 11.087039 12.184226 13.835390 11.496059 9.443877 43 H 9.714280 11.113986 13.068411 11.479261 9.188692 44 H 5.967058 7.011952 8.965524 8.253115 6.074400 45 H 4.770650 5.427642 7.243612 6.626991 4.574439 46 H 5.814307 6.861337 8.425341 6.309389 3.968387 47 H 5.432828 7.012112 8.900822 7.515797 5.117388 48 H 6.732151 8.111851 9.907824 8.018698 5.635108 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955473 4.508710 0.000000 45 H 4.539960 7.164073 6.067121 1.773242 0.000000 46 H 3.523943 6.455647 6.093236 4.759041 4.400001 47 H 4.917063 6.926135 6.014923 4.912516 4.844431 48 H 3.562902 5.188872 4.586884 4.420660 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737623 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969669300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425635108 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000012 -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 575. 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 3.66D-15 for 852. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3131 1475. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000161 -0.000003063 -0.000001838 2 9 -0.000000505 -0.000001541 -0.000000990 3 9 0.000002198 0.000002693 0.000001277 4 8 0.000000627 0.000000880 0.000000182 5 7 -0.000002213 0.000000775 0.000000749 6 7 -0.000002029 0.000001263 0.000001330 7 7 -0.000002763 0.000002021 0.000001841 8 7 0.000000370 -0.000000944 -0.000000700 9 7 0.000000052 0.000001894 0.000001146 10 6 -0.000002761 0.000002472 0.000002083 11 6 -0.000002357 0.000001235 0.000001378 12 6 -0.000001441 -0.000000513 0.000000005 13 6 0.000000219 -0.000000088 -0.000000118 14 6 0.000000739 -0.000001335 -0.000000936 15 6 0.000002302 -0.000001017 -0.000001068 16 6 0.000000309 -0.000001660 -0.000001206 17 6 -0.000000462 -0.000002545 -0.000001645 18 6 -0.000000021 -0.000001406 -0.000000769 19 6 0.000000156 0.000001312 0.000000877 20 6 0.000000009 -0.000000718 -0.000000391 21 6 -0.000000738 -0.000001079 -0.000000649 22 6 -0.000000565 -0.000000520 -0.000000198 23 6 -0.000000037 0.000000655 0.000000452 24 6 0.000000765 0.000001042 0.000000534 25 6 0.000000766 0.000000341 0.000000077 26 6 0.000000558 0.000000208 0.000000112 27 6 0.000001309 0.000001279 0.000000520 28 6 0.000001293 0.000001683 0.000000885 29 6 0.000001192 0.000000921 0.000000354 30 6 0.000000556 -0.000000181 -0.000000226 31 6 0.000000047 -0.000000410 -0.000000367 32 1 -0.000003016 0.000003038 0.000002497 33 1 -0.000002286 0.000000735 0.000000927 34 1 0.000000573 0.000000371 0.000000293 35 1 0.000000338 -0.000001976 -0.000001329 36 1 -0.000000645 -0.000003194 -0.000001912 37 1 -0.000001311 -0.000001930 -0.000000999 38 1 -0.000001253 -0.000000755 -0.000000250 39 1 0.000001352 0.000001875 0.000000952 40 1 0.000001309 0.000000695 0.000000148 41 1 0.000001463 0.000001873 0.000000938 42 1 0.000001373 0.000001221 0.000000551 43 1 0.000000161 -0.000000755 -0.000000506 44 1 -0.000001835 -0.000001019 -0.000000326 45 1 -0.000001701 -0.000000579 -0.000000010 46 1 0.000002727 -0.000000414 -0.000000796 47 1 0.000002726 -0.000001925 -0.000001764 48 1 0.000002609 -0.000000916 -0.000001115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003194 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000051 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= -7.00D-11 DEPred=-1.24D-11 R= 5.64D+00 Trust test= 5.64D+00 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-3.96095494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976478D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 -0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10825 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 -0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 -0.00000 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D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000023 0.000004 NO Predicted change in Energy=-1.292036D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983393 6.705351 2 9 0 -2.015820 10.796386 2.824369 3 9 0 2.461922 9.478501 0.052751 4 8 0 1.049063 8.394232 4.505522 5 7 0 1.083581 11.158343 5.096596 6 7 0 2.107079 10.873411 5.928114 7 7 0 2.704419 12.485607 4.456994 8 7 0 -0.529294 7.361546 6.476198 9 7 0 3.815243 4.266423 11.913516 10 6 0 3.051368 11.696196 5.506311 11 6 0 1.457776 12.111898 4.225239 12 6 0 -0.144641 10.403713 5.144058 13 6 0 -0.084434 9.167517 4.203926 14 6 0 -1.387741 8.321467 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799366 17 6 0 -2.201485 7.296354 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738412 11.211702 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089772 6.418182 10.052230 22 6 0 0.857431 5.854169 10.892029 23 6 0 2.034938 5.317649 10.349718 24 6 0 2.252407 5.352669 8.964998 25 6 0 1.295650 5.915979 8.134338 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202558 9.324516 2.032185 28 6 0 1.349020 9.801979 0.737676 29 6 0 0.392157 10.601097 0.127937 30 6 0 -0.751291 10.927087 0.851524 31 6 0 -0.895472 10.448475 2.144773 32 1 0 4.023670 11.731609 5.978896 33 1 0 0.798727 12.498506 3.461024 34 1 0 0.851650 7.943409 5.351503 35 1 0 -2.242823 8.955945 4.124740 36 1 0 -2.739597 7.103868 8.978927 37 1 0 -0.985774 6.852613 10.484251 38 1 0 0.697625 5.833809 11.965115 39 1 0 3.164661 4.936638 8.549746 40 1 0 1.455237 5.938321 7.061680 41 1 0 1.971927 8.707471 2.479592 42 1 0 0.541106 10.957480 -0.885612 43 1 0 -1.532113 11.548535 0.425907 44 1 0 -0.974364 11.057406 4.872955 45 1 0 -0.277739 10.078346 6.177004 46 1 0 -0.497669 6.482883 3.650289 47 1 0 -2.273076 6.493707 3.600656 48 1 0 -1.346258 7.412245 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413712 3.860092 5.492000 2.826812 0.000000 6 N 5.915558 5.161149 6.049097 3.047867 1.349132 7 N 7.603649 5.272532 5.338432 4.413832 2.190396 8 N 2.553814 5.229124 7.395238 2.727859 4.349751 9 N 9.344982 12.619599 13.025934 8.920141 10.071292 10 C 7.196434 5.803349 5.916666 3.989207 2.080706 11 C 6.559592 3.969745 5.035151 3.750553 1.344824 12 C 4.052613 3.006070 5.794099 2.422946 1.442306 13 C 4.016749 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900286 2.441551 3.831519 15 C 3.744745 3.803337 5.649029 2.946297 5.024929 16 C 1.735412 4.199873 7.172932 2.922787 4.249579 17 C 1.715008 6.301592 9.520812 4.941143 5.873333 18 C 2.541795 6.309951 8.755333 4.027016 5.291366 19 C 8.184294 11.505244 12.136646 7.887247 9.074481 20 C 3.980050 7.583434 9.425495 4.684663 5.985500 21 C 4.700578 8.667197 10.764119 5.997306 6.957312 22 C 6.075185 9.887782 11.541236 6.875763 7.859546 23 C 6.759742 10.151654 11.114069 6.677720 7.912906 24 C 6.290350 9.249819 9.823163 5.530467 7.073652 25 C 4.973047 7.935992 8.908636 4.401232 6.062609 26 C 5.254620 2.376096 3.627787 2.357450 2.959180 27 C 6.423534 3.626557 2.351142 2.646958 3.573191 28 C 7.602387 4.082313 1.346221 4.033409 4.572785 29 C 7.848043 3.620391 2.355802 4.946214 5.047391 30 C 6.926012 2.346963 3.614024 4.796700 4.630429 31 C 5.593400 1.355755 4.073021 3.684327 3.624061 32 H 7.990449 6.877581 6.529529 4.707143 3.122693 33 H 6.731194 3.350256 4.847987 4.242489 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233353 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213676 10.600532 6.002527 6.791756 37 H 4.426989 8.676874 11.295933 6.500950 7.200581 38 H 6.776864 10.749102 12.581770 7.894606 8.699206 39 H 7.115727 9.692985 9.660294 5.725946 7.413822 40 H 4.911152 7.321464 7.916525 3.567971 5.590019 41 H 6.561848 4.514926 2.593094 2.248153 3.693865 42 H 8.886863 4.508634 2.599507 5.991042 6.010111 43 H 7.367734 2.559750 4.514045 5.766746 5.367443 44 H 4.110073 2.312891 6.126612 3.364782 2.072521 45 H 3.472011 3.844043 6.735876 2.718546 2.046183 46 H 4.221930 4.646852 5.538518 2.603279 5.143159 47 H 3.518574 4.379709 6.626977 3.932860 5.938334 48 H 4.645936 3.475776 4.927483 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425387 6.386712 0.000000 9 N 9.077176 11.152965 7.617034 0.000000 10 C 1.321581 1.358163 5.705350 9.840595 0.000000 11 C 2.203458 1.321926 5.619707 11.234710 2.086501 12 C 2.430144 3.594924 3.343252 9.958542 3.466441 13 C 3.268888 4.341828 2.936435 9.933074 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690470 15 C 5.704050 6.832742 3.156641 10.327851 6.706618 16 C 4.708198 6.396356 1.304223 8.880047 5.965774 17 C 5.992454 7.999200 2.304994 7.760226 7.312934 18 C 5.202796 7.317347 1.376159 6.856218 6.506625 19 C 8.147487 10.283117 6.471358 1.163318 8.997970 20 C 5.569567 7.799480 2.454855 5.389542 6.791123 21 C 6.456279 8.713656 3.724395 4.831521 7.641307 22 C 7.169021 9.423217 4.867727 3.508992 8.243095 23 C 7.100864 9.303334 5.075132 2.592301 8.073264 24 C 6.302569 8.450161 4.238818 3.509436 7.269195 25 C 5.486526 7.659471 2.858236 4.832346 6.587867 26 C 3.959597 4.231499 4.394711 11.254135 4.543497 27 C 4.288997 4.257674 5.157695 11.403996 4.594836 28 C 5.353809 4.782499 6.512634 12.713144 5.406101 29 C 6.054516 5.257250 7.186388 13.811063 6.098980 30 C 5.826227 5.231667 6.663281 13.696179 6.059602 31 C 4.848664 4.738722 5.331459 12.483466 5.332381 32 H 2.100572 2.150609 6.330422 9.538980 1.081648 33 H 3.230984 2.150299 6.102727 12.178307 3.146632 34 H 3.239366 4.986428 1.873636 8.084746 4.352716 35 H 5.084337 6.086388 3.317776 10.925054 6.119328 36 H 6.856178 8.890911 3.348953 7.721970 8.166016 37 H 6.818426 9.037476 4.065942 5.637459 8.033598 38 H 7.989338 10.229639 5.828167 3.489829 9.034592 39 H 6.575462 8.599382 4.881095 3.491045 7.413971 40 H 5.105387 7.156242 2.511319 5.648467 6.174134 41 H 4.074539 4.326774 4.903109 10.588656 4.388473 42 H 6.991866 5.963098 8.262732 14.809047 6.906793 43 H 6.631274 5.922498 7.425802 14.614668 6.844020 44 H 3.262286 3.968152 4.053129 10.891615 4.125010 45 H 2.526149 4.200786 2.744777 9.134468 3.761677 46 H 5.590164 6.851047 2.959529 9.580961 6.574125 47 H 6.616995 7.836558 3.473134 10.541919 7.684212 48 H 6.029469 6.810228 4.157806 11.271595 6.880553 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741923 2.545060 1.562886 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953081 2.505770 1.501871 2.481056 17 C 7.162050 4.732499 4.781467 3.914705 4.691984 18 C 6.617675 4.331328 4.226763 3.662040 4.345549 19 C 10.276603 8.882834 8.851083 8.889262 9.228542 20 C 7.318171 5.298785 5.225766 4.916220 5.464048 21 C 8.292594 6.322786 6.462315 6.129744 6.764066 22 C 9.163279 7.398762 7.523038 7.323995 7.872312 23 C 9.165379 7.597204 7.555394 7.514811 7.903340 24 C 8.293608 6.771889 6.533123 6.569727 6.831546 25 C 7.327807 5.581753 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555858 3.558562 2.529320 3.631784 3.688254 28 C 4.184573 4.691408 3.804238 4.784255 4.697966 29 C 4.495103 5.048621 4.346950 5.135725 5.138535 30 C 4.203059 4.366668 3.844397 4.425734 4.666691 31 C 3.554305 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453659 5.157674 6.595073 7.551891 33 H 1.080665 2.847929 3.525247 4.801867 5.820944 34 H 4.360293 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080585 5.685859 5.840305 4.953290 5.697778 37 H 8.532658 6.468036 6.753790 6.299237 7.052738 38 H 9.994895 8.253500 8.482999 8.258005 8.858137 39 H 8.549805 7.241485 6.880632 7.045290 7.165092 40 H 6.794002 5.116308 4.578761 4.582250 4.736418 41 H 3.860279 3.802167 2.722791 3.875185 3.838271 42 H 5.319188 6.093752 5.431267 6.189513 6.109929 43 H 4.867416 5.049420 4.694513 5.099549 5.380123 44 H 2.728882 1.090528 2.193458 2.811999 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986664 4.210568 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451290 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420473 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976995 8.524248 12.810468 9.495459 30 C 5.864678 8.201588 7.933837 12.642358 9.045035 31 C 4.513858 6.829842 6.574512 11.406907 7.713147 32 H 6.755943 7.922147 7.025864 8.792124 7.098740 33 H 5.677229 7.564795 7.155651 11.189753 8.006922 34 H 2.414120 4.133192 3.109912 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824490 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882378 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648539 6.840813 42 H 7.644920 10.048520 9.604235 13.825678 10.568111 43 H 6.509881 8.765171 8.638859 13.542563 9.826035 44 H 3.360263 5.081027 4.953755 9.799815 6.063665 45 H 2.558338 3.871799 3.485469 8.044568 4.414994 46 H 2.756293 4.798091 4.169255 8.518657 5.050779 47 H 2.703064 4.532842 4.421249 9.433381 5.597160 48 H 3.435157 5.726937 5.397136 10.189865 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850092 6.650123 27 C 8.627746 9.521516 9.269800 8.058638 6.990212 28 C 10.014046 10.905859 10.628784 9.396877 8.355504 29 C 10.780566 11.773508 11.623182 10.445103 9.320358 30 C 10.267464 11.363724 11.377370 10.291977 9.074169 31 C 8.911805 10.034680 10.111073 9.076996 7.824284 32 H 7.857795 8.289044 8.012366 7.262579 6.775660 33 H 9.011313 9.968476 10.027314 9.136187 8.088044 34 H 5.030848 5.921351 5.768617 4.661696 3.471568 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175346 8.952795 8.569350 7.307110 6.342392 42 H 11.859157 12.839652 12.659852 11.461979 10.360770 43 H 11.003043 12.152179 12.248666 11.208364 9.956999 44 H 7.009264 8.164460 8.485025 7.726635 6.497988 45 H 5.333808 6.431466 6.739752 6.042067 4.861276 46 H 6.415248 7.394213 7.256323 6.089863 4.862516 47 H 6.811411 7.960729 8.092709 7.110424 5.798607 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431578 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510008 5.415653 6.192545 6.978515 7.052478 33 H 3.027617 3.504123 3.871784 3.856803 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062023 4.101708 36 H 7.271858 8.290301 9.587221 10.018907 9.199187 37 H 8.272496 9.073948 10.447285 11.099688 10.461633 38 H 9.975706 10.540545 11.925858 12.764761 12.310676 39 H 8.076084 8.098266 9.380646 10.521394 10.511078 40 H 5.840844 6.068441 7.411623 8.423087 8.265747 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958911 4.029722 45 H 3.453155 4.465318 5.684101 6.108456 5.413441 46 H 3.330104 3.685636 4.786436 5.491670 5.258171 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207546 3.967098 4.283928 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367486 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980541 4.932101 0.000000 35 H 2.821927 7.100080 4.716067 3.479359 0.000000 36 H 7.828975 8.726852 8.489353 5.173016 5.219205 37 H 9.082140 8.318494 9.186200 5.559773 6.815245 38 H 10.966869 9.037778 10.804998 6.943631 8.936747 39 H 9.374897 7.315654 9.416718 4.961799 8.060793 40 H 7.074128 6.428954 7.512107 2.703591 5.604223 41 H 3.371227 5.059663 4.087977 3.175953 4.531265 42 H 3.392061 7.736213 4.618914 6.934166 6.071246 43 H 2.137743 7.857221 3.942993 6.552919 4.572527 44 H 2.796426 5.163139 2.685921 3.641471 2.566116 45 H 4.096031 4.612444 3.793745 2.552436 3.055017 46 H 4.260370 7.308491 6.156638 2.616855 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765516 5.621147 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727035 2.462672 0.000000 39 H 6.304073 4.963808 4.307660 0.000000 40 H 4.757202 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732873 9.992844 7.244899 5.378726 42 H 11.087040 12.184214 13.835378 11.496066 9.443888 43 H 9.714280 11.113976 13.068403 11.479269 9.188702 44 H 5.967035 7.011922 8.965503 8.253128 6.074414 45 H 4.770644 5.427619 7.243595 6.627004 4.574458 46 H 5.814314 6.861341 8.425341 6.309375 3.968372 47 H 5.432839 7.012122 8.900827 7.515779 5.117368 48 H 6.732157 8.111853 9.907823 8.018688 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523951 6.455654 6.093238 4.759035 4.400002 47 H 4.917071 6.926145 6.014927 4.912509 4.844438 48 H 3.562911 5.188882 4.586887 4.420656 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970417727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426383124 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000013 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 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2037 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3094 1478. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000232 -0.000003008 -0.000001938 2 9 -0.000000491 -0.000001572 -0.000000806 3 9 0.000002050 0.000002707 0.000001365 4 8 0.000000650 0.000000637 0.000000538 5 7 -0.000001955 0.000000531 0.000000973 6 7 -0.000002433 0.000001556 0.000001411 7 7 -0.000002809 0.000002229 0.000002202 8 7 0.000000564 -0.000000869 -0.000000655 9 7 0.000000142 0.000001872 0.000001227 10 6 -0.000002633 0.000002269 0.000001749 11 6 -0.000002294 0.000001161 0.000001002 12 6 -0.000001433 -0.000000210 0.000000087 13 6 0.000000070 -0.000000220 -0.000000101 14 6 0.000000790 -0.000001241 -0.000001001 15 6 0.000002300 -0.000001217 -0.000001262 16 6 0.000000355 -0.000001562 -0.000001049 17 6 -0.000000318 -0.000002598 -0.000001536 18 6 -0.000000032 -0.000001428 -0.000000992 19 6 0.000000012 0.000001324 0.000000795 20 6 0.000000023 -0.000000721 -0.000000524 21 6 -0.000000699 -0.000001153 -0.000000481 22 6 -0.000000826 -0.000000385 -0.000000129 23 6 0.000000168 0.000000599 0.000000344 24 6 0.000000802 0.000001043 0.000000508 25 6 0.000000771 0.000000391 0.000000087 26 6 0.000000463 0.000000223 -0.000000030 27 6 0.000001102 0.000001322 0.000000656 28 6 0.000001675 0.000001607 0.000000629 29 6 0.000001079 0.000000937 0.000000418 30 6 0.000000407 -0.000000141 -0.000000179 31 6 0.000000266 -0.000000549 -0.000000356 32 1 -0.000003028 0.000003022 0.000002565 33 1 -0.000002315 0.000000719 0.000000873 34 1 0.000000516 0.000000541 0.000000088 35 1 0.000000377 -0.000001941 -0.000001333 36 1 -0.000000758 -0.000003176 -0.000001918 37 1 -0.000001313 -0.000001966 -0.000000996 38 1 -0.000001264 -0.000000775 -0.000000242 39 1 0.000001364 0.000001893 0.000000931 40 1 0.000001326 0.000000672 0.000000204 41 1 0.000001467 0.000001887 0.000000909 42 1 0.000001402 0.000001228 0.000000485 43 1 0.000000189 -0.000000747 -0.000000519 44 1 -0.000001824 -0.000000998 -0.000000269 45 1 -0.000001715 -0.000000702 -0.000000119 46 1 0.000002704 -0.000000399 -0.000000782 47 1 0.000002738 -0.000001875 -0.000001743 48 1 0.000002603 -0.000000915 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003176 RMS 0.000001353 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 0.000000047 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= 1.50D-11 DEPred=-1.29D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-2.79726428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976505D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -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 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.417836D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995621 7.983386 6.705346 2 9 0 -2.015821 10.796392 2.824373 3 9 0 2.461904 9.478491 0.052736 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083587 11.158336 5.096602 6 7 0 2.107067 10.873407 5.928144 7 7 0 2.704446 12.485582 4.457016 8 7 0 -0.529292 7.361552 6.476196 9 7 0 3.815248 4.266439 11.913518 10 6 0 3.051370 11.696181 5.506348 11 6 0 1.457805 12.111878 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387742 8.321470 4.371862 15 6 0 -1.376300 7.099208 3.446650 16 6 0 -1.519538 7.873713 5.799363 17 6 0 -2.201485 7.296348 8.061288 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016503 4.738425 11.211703 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089777 6.418174 10.052226 22 6 0 0.857426 5.854163 10.892027 23 6 0 2.034943 5.317659 10.349718 24 6 0 2.252419 5.352691 8.964999 25 6 0 1.295660 5.915998 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202549 9.324513 2.032176 28 6 0 1.349007 9.801973 0.737665 29 6 0 0.392143 10.601093 0.127930 30 6 0 -0.751300 10.927088 0.851522 31 6 0 -0.895476 10.448479 2.144772 32 1 0 4.023663 11.731592 5.978951 33 1 0 0.798773 12.498481 3.461009 34 1 0 0.851649 7.943414 5.351500 35 1 0 -2.242824 8.955949 4.124739 36 1 0 -2.739599 7.103858 8.978920 37 1 0 -0.985786 6.852592 10.484246 38 1 0 0.697615 5.833794 11.965112 39 1 0 3.164679 4.936673 8.549748 40 1 0 1.455253 5.938349 7.061681 41 1 0 1.971918 8.707466 2.479580 42 1 0 0.541089 10.957474 -0.885620 43 1 0 -1.532122 11.548538 0.425907 44 1 0 -0.974358 11.057415 4.872947 45 1 0 -0.277748 10.078349 6.176998 46 1 0 -0.497673 6.482885 3.650285 47 1 0 -2.273080 6.493711 3.600654 48 1 0 -1.346262 7.412248 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622499 4.241475 4.795728 0.000000 5 N 5.413715 3.860099 5.492015 2.826805 0.000000 6 N 5.915547 5.161156 6.049142 3.047873 1.349132 7 N 7.603652 5.272552 5.338456 4.413816 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349739 9 N 9.344982 12.619596 13.025942 8.920142 10.071274 10 C 7.196426 5.803364 5.916714 3.989203 2.080706 11 C 6.559601 3.969762 5.035150 3.750532 1.344824 12 C 4.052619 3.006065 5.794104 2.422946 1.442306 13 C 4.016751 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744740 3.803339 5.649022 2.946299 5.024929 16 C 1.735412 4.199871 7.172930 2.922786 4.249574 17 C 1.715008 6.301592 9.520812 4.941144 5.873331 18 C 2.541795 6.309949 8.755334 4.027016 5.291357 19 C 8.184294 11.505240 12.136653 7.887248 9.074463 20 C 3.980050 7.583431 9.425497 4.684663 5.985486 21 C 4.700577 8.667197 10.764126 5.997311 6.957307 22 C 6.075184 9.887781 11.541245 6.875767 7.859538 23 C 6.759743 10.151651 11.114075 6.677720 7.912888 24 C 6.290351 9.249813 9.823164 5.530463 7.073625 25 C 4.973048 7.935986 8.908635 4.401227 6.062583 26 C 5.254620 2.376095 3.627787 2.357451 2.959188 27 C 6.423533 3.626557 2.351142 2.646960 3.573202 28 C 7.602385 4.082314 1.346221 4.033412 4.572800 29 C 7.848040 3.620392 2.355802 4.946215 5.047407 30 C 6.926010 2.346963 3.614025 4.796701 4.630443 31 C 5.593400 1.355755 4.073021 3.684327 3.624071 32 H 7.990435 6.877596 6.529593 4.707144 3.122692 33 H 6.731213 3.350276 4.847955 4.242461 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233340 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213675 10.600532 6.002528 6.791755 37 H 4.426988 8.676877 11.295943 6.500958 7.200586 38 H 6.776863 10.749103 12.581782 7.894612 8.699204 39 H 7.115728 9.692977 9.660291 5.725938 7.413788 40 H 4.911154 7.321456 7.916518 3.567959 5.589985 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886860 4.508634 2.599507 5.991044 6.010128 43 H 7.367733 2.559751 4.514045 5.766747 5.367457 44 H 4.110090 2.312884 6.126609 3.364782 2.072522 45 H 3.472010 3.844032 6.735883 2.718548 2.046182 46 H 4.221924 4.646854 5.538512 2.603281 5.143157 47 H 3.518566 4.379710 6.626968 3.932861 5.938333 48 H 4.645932 3.475779 4.927473 3.337081 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425367 6.386692 0.000000 9 N 9.077148 11.152919 7.617035 0.000000 10 C 1.321581 1.358163 5.705327 9.840549 0.000000 11 C 2.203459 1.321926 5.619693 11.234681 2.086501 12 C 2.430143 3.594925 3.343250 9.958541 3.466440 13 C 3.268896 4.341827 2.936433 9.933075 4.233641 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704055 6.832741 3.156644 10.327856 6.706622 16 C 4.708186 6.396348 1.304223 8.880048 5.965762 17 C 5.992435 7.999193 2.304994 7.760226 7.312916 18 C 5.202774 7.317329 1.376160 6.856218 6.506600 19 C 8.147458 10.283074 6.471359 1.163318 8.997925 20 C 5.569540 7.799453 2.454855 5.389543 6.791090 21 C 6.456259 8.713639 3.724396 4.831520 7.641281 22 C 7.168999 9.423193 4.867728 3.508992 8.243064 23 C 7.100835 9.303294 5.075133 2.592301 8.073221 24 C 6.302533 8.450111 4.238818 3.509436 7.269144 25 C 5.486490 7.659426 2.858236 4.832346 6.587819 26 C 3.959619 4.231511 4.394710 11.254137 4.543518 27 C 4.289032 4.257688 5.157694 11.404000 4.594869 28 C 5.353848 4.782525 6.512633 12.713149 5.406144 29 C 6.054552 5.257284 7.186386 13.811067 6.099023 30 C 5.826254 5.231699 6.663279 13.696181 6.059638 31 C 4.848684 4.738745 5.331457 12.483466 5.332405 32 H 2.100572 2.150610 6.330395 9.538922 1.081648 33 H 3.230984 2.150300 6.102716 12.178282 3.146632 34 H 3.239360 4.986406 1.873634 8.084748 4.352701 35 H 5.084335 6.086394 3.317776 10.925054 6.119330 36 H 6.856159 8.890905 3.348953 7.721971 8.165997 37 H 6.818414 9.037472 4.065943 5.637458 8.033583 38 H 7.989321 10.229622 5.828168 3.489828 9.034566 39 H 6.575421 8.599320 4.881094 3.491046 7.413911 40 H 5.105347 7.156188 2.511319 5.648467 6.174081 41 H 4.074574 4.326778 4.903109 10.588662 4.388502 42 H 6.991905 5.963136 8.262730 14.809051 6.906841 43 H 6.631298 5.922534 7.425800 14.614669 6.844054 44 H 3.262282 3.968156 4.053133 10.891617 4.125010 45 H 2.526141 4.200785 2.744772 9.134471 3.761672 46 H 5.590170 6.851041 2.959532 9.580967 6.574126 47 H 6.616996 7.836558 3.473138 10.541925 7.684213 48 H 6.029480 6.810233 4.157808 11.271600 6.880564 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810784 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162052 4.732505 4.781469 3.914705 4.691981 18 C 6.617665 4.331329 4.226764 3.662041 4.345549 19 C 10.276575 8.882833 8.851084 8.889264 9.228546 20 C 7.318155 5.298786 5.225766 4.916220 5.464049 21 C 8.292589 6.322793 6.462320 6.129746 6.764066 22 C 9.163268 7.398768 7.523043 7.323997 7.872313 23 C 9.165354 7.597203 7.555395 7.514812 7.903344 24 C 8.293571 6.771881 6.533120 6.569728 6.831552 25 C 7.327773 5.581745 5.284432 5.209910 5.523928 26 C 3.187209 2.502791 1.520213 2.534748 3.001527 27 C 3.555853 3.558565 2.529320 3.631781 3.688249 28 C 4.184576 4.691411 3.804238 4.784252 4.697960 29 C 4.495115 5.048623 4.346950 5.135721 5.138530 30 C 4.203077 4.366668 3.844396 4.425732 4.666688 31 C 3.554319 3.092159 2.557097 3.118721 3.625422 32 H 3.131093 4.453658 5.157681 6.595072 7.551896 33 H 1.080665 2.847931 3.525235 4.801866 5.820936 34 H 4.360272 2.662464 1.921359 2.473356 3.050393 35 H 4.864632 2.745433 2.170177 1.093068 2.158276 36 H 8.080590 5.685866 5.840307 4.953290 5.697773 37 H 8.532665 6.468050 6.753798 6.299239 7.052736 38 H 9.994890 8.253509 8.483006 8.258007 8.858137 39 H 8.549757 7.241472 6.880626 7.045290 7.165100 40 H 6.793957 5.116293 4.578751 4.582249 4.736427 41 H 3.860267 3.802171 2.722792 3.875182 3.838265 42 H 5.319202 6.093754 5.431267 6.189509 6.109923 43 H 4.867438 5.049419 4.694512 5.099547 5.380121 44 H 2.728889 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752676 4.187708 46 H 5.986654 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451260 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715872 10.202886 6.705507 27 C 4.868909 7.214644 6.516518 10.420477 7.309295 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577103 8.976993 8.524247 12.810471 9.495459 30 C 5.864676 8.201587 7.933836 12.642359 9.045035 31 C 4.513857 6.829842 6.574511 11.406907 7.713146 32 H 6.755928 7.922120 7.025832 8.792067 7.098698 33 H 5.677230 7.564807 7.155648 11.189730 8.006911 34 H 2.414119 4.133192 3.109912 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163159 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110838 6.237091 9.648545 6.840816 42 H 7.644918 10.048518 9.604235 13.825682 10.568111 43 H 6.509879 8.765170 8.638858 13.542563 9.826034 44 H 3.360271 5.081041 4.953764 9.799818 6.063671 45 H 2.558333 3.871801 3.485469 8.044571 4.414995 46 H 2.756293 4.798087 4.169254 8.518663 5.050781 47 H 2.703064 4.532836 4.421248 9.433387 5.597161 48 H 3.435157 5.726934 5.397136 10.189870 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968317 9.000097 8.949855 7.850089 6.650119 27 C 8.627753 9.521523 9.269804 8.058637 6.990209 28 C 10.014052 10.905866 10.628788 9.396876 8.355502 29 C 10.780571 11.773513 11.623184 10.445101 9.320355 30 C 10.267467 11.363728 11.377371 10.291975 9.074165 31 C 8.911809 10.034683 10.111073 9.076992 7.824280 32 H 7.857759 8.289001 8.012312 7.262518 6.775605 33 H 9.011315 9.968472 10.027294 9.136154 8.088014 34 H 5.030852 5.921355 5.768618 4.661693 3.471563 35 H 6.797868 8.064044 8.383722 7.524546 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175354 8.952803 8.569354 7.307110 6.342389 42 H 11.859162 12.839658 12.659855 11.461978 10.360767 43 H 11.003046 12.152181 12.248666 11.208361 9.956996 44 H 7.009277 8.164471 8.485028 7.726632 6.497986 45 H 5.333817 6.431474 6.739754 6.042063 4.861270 46 H 6.415248 7.394214 7.256328 6.089871 4.862523 47 H 6.811409 7.960729 8.092714 7.110433 5.798616 48 H 7.818391 8.910810 8.889417 7.764966 6.488755 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510035 5.415695 6.192600 6.978568 7.052520 33 H 3.027602 3.504094 3.871758 3.856791 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271859 8.290301 9.587221 10.018906 9.199186 37 H 8.272504 9.073957 10.447294 11.099695 10.461639 38 H 9.975712 10.540555 11.925867 12.764769 12.310682 39 H 8.076078 8.098262 9.380642 10.521390 10.511073 40 H 5.840836 6.068433 7.411616 8.423081 8.265741 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906599 4.958905 4.029715 45 H 3.453155 4.465322 5.684106 6.108457 5.413438 46 H 3.330104 3.685632 4.786432 5.491666 5.258169 47 H 4.009353 4.749059 5.679860 6.002817 5.434001 48 H 2.665142 3.207540 3.967090 4.283921 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367515 0.000000 33 H 2.967401 4.162700 0.000000 34 H 4.428419 4.980528 4.932077 0.000000 35 H 2.821924 7.100081 4.716077 3.479358 0.000000 36 H 7.828975 8.726824 8.489368 5.173016 5.219205 37 H 9.082146 8.318468 9.186217 5.559780 6.815247 38 H 10.966874 9.037740 10.805001 6.943637 8.936749 39 H 9.374891 7.315585 9.416673 4.961793 8.060792 40 H 7.074121 6.428895 7.512066 2.703580 5.604222 41 H 3.371227 5.059703 4.087941 3.175956 4.531262 42 H 3.392060 7.736273 4.618905 6.934167 6.071241 43 H 2.137743 7.857262 3.943007 6.552919 4.572524 44 H 2.796420 5.163136 2.685933 3.641472 2.566122 45 H 4.096026 4.612437 3.793750 2.552436 3.055008 46 H 4.260370 7.308495 6.156622 2.616859 3.063773 47 H 4.433685 8.528814 6.746335 3.864070 2.517577 48 H 3.080084 7.765531 5.621138 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304076 4.963808 4.307661 0.000000 40 H 4.757205 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732883 9.992855 7.244895 5.378717 42 H 11.087038 12.184222 13.835386 11.496062 9.443882 43 H 9.714279 11.113981 13.068407 11.479264 9.188695 44 H 5.967051 7.011943 8.965518 8.253119 6.074405 45 H 4.770647 5.427634 7.243606 6.626996 4.574445 46 H 5.814309 6.861338 8.425341 6.309384 3.968383 47 H 5.432832 7.012115 8.900824 7.515792 5.117382 48 H 6.732153 8.111852 9.907824 8.018695 5.635105 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955474 4.508710 0.000000 45 H 4.539958 7.164072 6.067122 1.773242 0.000000 46 H 3.523946 6.455650 6.093237 4.759040 4.400001 47 H 4.917065 6.926138 6.014924 4.912515 4.844432 48 H 3.562904 5.188875 4.586885 4.420659 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970197602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426163301 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000009 -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 3.11D-15 for 1848. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2768 396. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1848. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2771 368. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000203 -0.000003039 -0.000001873 2 9 -0.000000510 -0.000001534 -0.000000983 3 9 0.000002184 0.000002693 0.000001283 4 8 0.000000613 0.000000872 0.000000228 5 7 -0.000002057 0.000000848 0.000000727 6 7 -0.000002117 0.000001290 0.000001347 7 7 -0.000002860 0.000002109 0.000001762 8 7 0.000000345 -0.000000937 -0.000000664 9 7 0.000000070 0.000001887 0.000001162 10 6 -0.000002759 0.000002337 0.000002156 11 6 -0.000002435 0.000001183 0.000001326 12 6 -0.000001415 -0.000000462 0.000000028 13 6 0.000000166 -0.000000103 -0.000000140 14 6 0.000000752 -0.000001309 -0.000000947 15 6 0.000002299 -0.000001051 -0.000001099 16 6 0.000000357 -0.000001670 -0.000001165 17 6 -0.000000399 -0.000002570 -0.000001624 18 6 0.000000035 -0.000001407 -0.000000827 19 6 0.000000134 0.000001315 0.000000864 20 6 0.000000009 -0.000000713 -0.000000437 21 6 -0.000000714 -0.000001100 -0.000000651 22 6 -0.000000605 -0.000000497 -0.000000179 23 6 -0.000000024 0.000000657 0.000000423 24 6 0.000000761 0.000001045 0.000000523 25 6 0.000000732 0.000000365 0.000000099 26 6 0.000000574 0.000000201 0.000000091 27 6 0.000001240 0.000001289 0.000000575 28 6 0.000001345 0.000001670 0.000000849 29 6 0.000001189 0.000000922 0.000000352 30 6 0.000000513 -0.000000169 -0.000000205 31 6 0.000000111 -0.000000452 -0.000000358 32 1 -0.000002969 0.000003045 0.000002527 33 1 -0.000002245 0.000000720 0.000000961 34 1 0.000000568 0.000000398 0.000000255 35 1 0.000000351 -0.000001984 -0.000001322 36 1 -0.000000680 -0.000003193 -0.000001898 37 1 -0.000001317 -0.000001937 -0.000000991 38 1 -0.000001250 -0.000000762 -0.000000251 39 1 0.000001357 0.000001878 0.000000953 40 1 0.000001316 0.000000688 0.000000168 41 1 0.000001463 0.000001875 0.000000932 42 1 0.000001377 0.000001223 0.000000539 43 1 0.000000163 -0.000000750 -0.000000513 44 1 -0.000001819 -0.000001027 -0.000000302 45 1 -0.000001697 -0.000000593 -0.000000039 46 1 0.000002720 -0.000000409 -0.000000795 47 1 0.000002726 -0.000001920 -0.000001761 48 1 0.000002607 -0.000000919 -0.000001105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003193 RMS 0.000001352 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 0.000000040 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= 3.05D-11 DEPred=-7.42D-12 R=-4.11D+00 Trust test=-4.11D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-2.21582668D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976484D-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 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 -0.00000 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0.00000 0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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=-6.353729D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995619 7.983393 6.705350 2 9 0 -2.015820 10.796387 2.824369 3 9 0 2.461921 9.478500 0.052750 4 8 0 1.049063 8.394232 4.505522 5 7 0 1.083582 11.158343 5.096596 6 7 0 2.107078 10.873411 5.928116 7 7 0 2.704420 12.485606 4.456996 8 7 0 -0.529294 7.361546 6.476197 9 7 0 3.815243 4.266424 11.913516 10 6 0 3.051368 11.696196 5.506313 11 6 0 1.457778 12.111897 4.225239 12 6 0 -0.144641 10.403713 5.144057 13 6 0 -0.084434 9.167517 4.203926 14 6 0 -1.387741 8.321467 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201484 7.296354 8.061292 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738412 11.211702 20 6 0 0.111993 6.451373 8.664039 21 6 0 -0.089772 6.418183 10.052229 22 6 0 0.857431 5.854169 10.892029 23 6 0 2.034938 5.317649 10.349718 24 6 0 2.252407 5.352669 8.964998 25 6 0 1.295650 5.915979 8.134338 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202557 9.324516 2.032184 28 6 0 1.349019 9.801978 0.737675 29 6 0 0.392156 10.601096 0.127937 30 6 0 -0.751291 10.927087 0.851524 31 6 0 -0.895472 10.448476 2.144773 32 1 0 4.023669 11.731609 5.978900 33 1 0 0.798729 12.498505 3.461023 34 1 0 0.851650 7.943410 5.351502 35 1 0 -2.242823 8.955945 4.124739 36 1 0 -2.739597 7.103868 8.978926 37 1 0 -0.985774 6.852613 10.484251 38 1 0 0.697624 5.833810 11.965115 39 1 0 3.164661 4.936639 8.549746 40 1 0 1.455238 5.938321 7.061680 41 1 0 1.971926 8.707471 2.479591 42 1 0 0.541105 10.957480 -0.885612 43 1 0 -1.532114 11.548535 0.425907 44 1 0 -0.974364 11.057406 4.872955 45 1 0 -0.277739 10.078346 6.177003 46 1 0 -0.497669 6.482883 3.650289 47 1 0 -2.273076 6.493707 3.600655 48 1 0 -1.346257 7.412245 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892336 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795726 0.000000 5 N 5.413712 3.860093 5.492001 2.826812 0.000000 6 N 5.915557 5.161150 6.049101 3.047867 1.349132 7 N 7.603649 5.272533 5.338434 4.413831 2.190396 8 N 2.553814 5.229124 7.395237 2.727859 4.349750 9 N 9.344982 12.619600 13.025936 8.920142 10.071292 10 C 7.196433 5.803350 5.916670 3.989207 2.080706 11 C 6.559592 3.969746 5.035152 3.750552 1.344824 12 C 4.052612 3.006070 5.794100 2.422946 1.442306 13 C 4.016749 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744745 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199873 7.172932 2.922787 4.249579 17 C 1.715008 6.301592 9.520812 4.941143 5.873333 18 C 2.541795 6.309951 8.755333 4.027016 5.291365 19 C 8.184294 11.505244 12.136647 7.887248 9.074480 20 C 3.980050 7.583434 9.425495 4.684663 5.985499 21 C 4.700578 8.667196 10.764120 5.997306 6.957311 22 C 6.075185 9.887781 11.541237 6.875763 7.859545 23 C 6.759742 10.151654 11.114070 6.677720 7.912905 24 C 6.290350 9.249819 9.823164 5.530468 7.073651 25 C 4.973047 7.935992 8.908637 4.401233 6.062608 26 C 5.254619 2.376096 3.627787 2.357450 2.959180 27 C 6.423534 3.626557 2.351142 2.646958 3.573192 28 C 7.602387 4.082313 1.346221 4.033410 4.572786 29 C 7.848042 3.620391 2.355802 4.946214 5.047392 30 C 6.926011 2.346963 3.614024 4.796700 4.630430 31 C 5.593399 1.355755 4.073021 3.684327 3.624061 32 H 7.990448 6.877582 6.529534 4.707144 3.122693 33 H 6.731194 3.350257 4.847985 4.242487 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233352 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213676 10.600532 6.002527 6.791756 37 H 4.426989 8.676873 11.295933 6.500950 7.200581 38 H 6.776864 10.749102 12.581771 7.894606 8.699205 39 H 7.115727 9.692985 9.660295 5.725946 7.413821 40 H 4.911152 7.321464 7.916525 3.567971 5.590018 41 H 6.561847 4.514926 2.593094 2.248153 3.693866 42 H 8.886862 4.508634 2.599507 5.991042 6.010112 43 H 7.367734 2.559750 4.514045 5.766746 5.367444 44 H 4.110073 2.312891 6.126612 3.364782 2.072521 45 H 3.472010 3.844043 6.735876 2.718546 2.046183 46 H 4.221930 4.646853 5.538518 2.603279 5.143159 47 H 3.518574 4.379709 6.626976 3.932860 5.938334 48 H 4.645936 3.475777 4.927482 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425386 6.386711 0.000000 9 N 9.077176 11.152963 7.617035 0.000000 10 C 1.321581 1.358163 5.705348 9.840593 0.000000 11 C 2.203459 1.321926 5.619706 11.234709 2.086501 12 C 2.430144 3.594924 3.343252 9.958543 3.466440 13 C 3.268889 4.341828 2.936435 9.933075 4.233638 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704050 6.832742 3.156641 10.327851 6.706619 16 C 4.708197 6.396355 1.304223 8.880048 5.965773 17 C 5.992452 7.999200 2.304994 7.760226 7.312932 18 C 5.202794 7.317346 1.376159 6.856218 6.506624 19 C 8.147486 10.283115 6.471358 1.163318 8.997968 20 C 5.569565 7.799478 2.454855 5.389542 6.791121 21 C 6.456277 8.713655 3.724395 4.831521 7.641305 22 C 7.169020 9.423215 4.867727 3.508992 8.243093 23 C 7.100863 9.303332 5.075132 2.592301 8.073262 24 C 6.302568 8.450159 4.238818 3.509436 7.269194 25 C 5.486525 7.659470 2.858236 4.832346 6.587865 26 C 3.959599 4.231500 4.394711 11.254135 4.543498 27 C 4.289000 4.257676 5.157694 11.403997 4.594839 28 C 5.353812 4.782502 6.512634 12.713145 5.406104 29 C 6.054519 5.257252 7.186388 13.811064 6.098983 30 C 5.826229 5.231669 6.663281 13.696180 6.059605 31 C 4.848666 4.738724 5.331459 12.483466 5.332382 32 H 2.100572 2.150610 6.330420 9.538978 1.081648 33 H 3.230984 2.150299 6.102726 12.178306 3.146632 34 H 3.239366 4.986427 1.873636 8.084747 4.352715 35 H 5.084337 6.086388 3.317776 10.925054 6.119328 36 H 6.856176 8.890910 3.348953 7.721970 8.166014 37 H 6.818425 9.037475 4.065942 5.637459 8.033597 38 H 7.989337 10.229638 5.828167 3.489829 9.034590 39 H 6.575461 8.599380 4.881095 3.491045 7.413969 40 H 5.105386 7.156240 2.511319 5.648467 6.174133 41 H 4.074541 4.326776 4.903109 10.588657 4.388476 42 H 6.991869 5.963101 8.262732 14.809048 6.906796 43 H 6.631276 5.922500 7.425802 14.614669 6.844022 44 H 3.262285 3.968152 4.053129 10.891615 4.125010 45 H 2.526148 4.200786 2.744776 9.134468 3.761677 46 H 5.590165 6.851047 2.959529 9.580961 6.574126 47 H 6.616995 7.836558 3.473134 10.541919 7.684213 48 H 6.029469 6.810229 4.157806 11.271595 6.880554 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323890 1.554237 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413363 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732499 4.781467 3.914705 4.691984 18 C 6.617674 4.331327 4.226763 3.662040 4.345549 19 C 10.276602 8.882834 8.851083 8.889262 9.228542 20 C 7.318170 5.298785 5.225766 4.916220 5.464048 21 C 8.292594 6.322786 6.462315 6.129744 6.764066 22 C 9.163278 7.398762 7.523039 7.323995 7.872312 23 C 9.165378 7.597204 7.555394 7.514811 7.903340 24 C 8.293607 6.771889 6.533124 6.569727 6.831546 25 C 7.327806 5.581753 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555858 3.558562 2.529320 3.631784 3.688253 28 C 4.184574 4.691408 3.804238 4.784255 4.697966 29 C 4.495104 5.048621 4.346950 5.135724 5.138535 30 C 4.203061 4.366668 3.844397 4.425734 4.666691 31 C 3.554306 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157675 6.595073 7.551891 33 H 1.080665 2.847929 3.525246 4.801867 5.820943 34 H 4.360292 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745435 2.170178 1.093068 2.158276 36 H 8.080585 5.685859 5.840305 4.953290 5.697777 37 H 8.532657 6.468036 6.753790 6.299237 7.052738 38 H 9.994894 8.253500 8.483000 8.258005 8.858137 39 H 8.549804 7.241485 6.880633 7.045291 7.165093 40 H 6.794000 5.116308 4.578761 4.582250 4.736418 41 H 3.860279 3.802167 2.722791 3.875185 3.838270 42 H 5.319189 6.093753 5.431267 6.189513 6.109928 43 H 4.867418 5.049420 4.694513 5.099548 5.380123 44 H 2.728883 1.090528 2.193458 2.811999 4.226494 45 H 3.310095 1.091126 2.181745 2.752682 4.187711 46 H 5.986664 4.210569 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451290 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752678 8.693908 29 C 6.577105 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201588 7.933837 12.642358 9.045036 31 C 4.513858 6.829842 6.574512 11.406907 7.713147 32 H 6.755942 7.922145 7.025862 8.792122 7.098737 33 H 5.677229 7.564796 7.155650 11.189752 8.006921 34 H 2.414120 4.133192 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077765 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648540 6.840813 42 H 7.644920 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765171 8.638859 13.542564 9.826035 44 H 3.360263 5.081027 4.953755 9.799815 6.063664 45 H 2.558338 3.871798 3.485469 8.044568 4.414994 46 H 2.756293 4.798091 4.169254 8.518657 5.050779 47 H 2.703064 4.532841 4.421249 9.433381 5.597160 48 H 3.435157 5.726937 5.397136 10.189866 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850092 6.650123 27 C 8.627747 9.521516 9.269801 8.058639 6.990212 28 C 10.014046 10.905859 10.628785 9.396878 8.355505 29 C 10.780566 11.773508 11.623182 10.445103 9.320359 30 C 10.267464 11.363724 11.377371 10.291978 9.074169 31 C 8.911805 10.034680 10.111073 9.076996 7.824284 32 H 7.857793 8.289041 8.012364 7.262577 6.775658 33 H 9.011312 9.968475 10.027313 9.136186 8.088043 34 H 5.030848 5.921351 5.768618 4.661696 3.471568 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175347 8.952796 8.569350 7.307111 6.342392 42 H 11.859157 12.839653 12.659853 11.461980 10.360770 43 H 11.003043 12.152179 12.248667 11.208365 9.957000 44 H 7.009264 8.164460 8.485025 7.726635 6.497988 45 H 5.333808 6.431466 6.739752 6.042067 4.861276 46 H 6.415248 7.394213 7.256323 6.089863 4.862517 47 H 6.811411 7.960729 8.092709 7.110425 5.798608 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510010 5.415656 6.192549 6.978519 7.052481 33 H 3.027616 3.504121 3.871782 3.856802 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008922 5.062022 4.101708 36 H 7.271858 8.290300 9.587221 10.018907 9.199187 37 H 8.272496 9.073948 10.447285 11.099688 10.461632 38 H 9.975706 10.540546 11.925858 12.764762 12.310676 39 H 8.076085 8.098267 9.380647 10.521395 10.511079 40 H 5.840844 6.068442 7.411623 8.423088 8.265748 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906603 4.958911 4.029722 45 H 3.453155 4.465318 5.684102 6.108456 5.413441 46 H 3.330105 3.685636 4.786436 5.491670 5.258171 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207545 3.967098 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367488 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980540 4.932099 0.000000 35 H 2.821926 7.100080 4.716067 3.479359 0.000000 36 H 7.828975 8.726850 8.489353 5.173016 5.219205 37 H 9.082140 8.318492 9.186200 5.559773 6.815245 38 H 10.966869 9.037775 10.804997 6.943631 8.936747 39 H 9.374898 7.315652 9.416717 4.961800 8.060793 40 H 7.074129 6.428952 7.512106 2.703591 5.604223 41 H 3.371227 5.059666 4.087974 3.175954 4.531265 42 H 3.392061 7.736217 4.618914 6.934166 6.071245 43 H 2.137743 7.857224 3.942994 6.552919 4.572526 44 H 2.796426 5.163138 2.685922 3.641471 2.566117 45 H 4.096031 4.612443 3.793745 2.552435 3.055017 46 H 4.260370 7.308492 6.156637 2.616855 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765518 5.621147 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727035 2.462672 0.000000 39 H 6.304073 4.963808 4.307660 0.000000 40 H 4.757202 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732873 9.992845 7.244900 5.378726 42 H 11.087039 12.184214 13.835378 11.496067 9.443889 43 H 9.714279 11.113976 13.068403 11.479270 9.188702 44 H 5.967035 7.011922 8.965503 8.253128 6.074414 45 H 4.770643 5.427619 7.243595 6.627004 4.574458 46 H 5.814313 6.861340 8.425340 6.309375 3.968372 47 H 5.432838 7.012122 8.900827 7.515780 5.117369 48 H 6.732157 8.111853 9.907823 8.018688 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523950 6.455654 6.093238 4.759035 4.400001 47 H 4.917070 6.926144 6.014927 4.912510 4.844438 48 H 3.562910 5.188881 4.586887 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970203957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426169391 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000008 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 3.77D-15 for 2734. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3041 798. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2734. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2199 1151. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000253 -0.000003011 -0.000001934 2 9 -0.000000483 -0.000001570 -0.000000817 3 9 0.000002077 0.000002700 0.000001346 4 8 0.000000648 0.000000659 0.000000514 5 7 -0.000001975 0.000000636 0.000000886 6 7 -0.000002349 0.000001535 0.000001392 7 7 -0.000002870 0.000002270 0.000002016 8 7 0.000000495 -0.000000870 -0.000000625 9 7 0.000000095 0.000001894 0.000001185 10 6 -0.000002680 0.000002187 0.000001939 11 6 -0.000002292 0.000001117 0.000001091 12 6 -0.000001432 -0.000000266 0.000000074 13 6 0.000000085 -0.000000196 -0.000000112 14 6 0.000000784 -0.000001229 -0.000001000 15 6 0.000002303 -0.000001183 -0.000001233 16 6 0.000000389 -0.000001597 -0.000001067 17 6 -0.000000305 -0.000002603 -0.000001538 18 6 0.000000007 -0.000001433 -0.000000988 19 6 0.000000217 0.000001214 0.000000969 20 6 0.000000011 -0.000000719 -0.000000509 21 6 -0.000000707 -0.000001137 -0.000000563 22 6 -0.000000895 -0.000000358 -0.000000094 23 6 0.000000067 0.000000649 0.000000303 24 6 0.000000807 0.000001055 0.000000380 25 6 0.000000716 0.000000411 0.000000095 26 6 0.000000460 0.000000224 -0.000000005 27 6 0.000001128 0.000001317 0.000000637 28 6 0.000001612 0.000001620 0.000000669 29 6 0.000001103 0.000000933 0.000000396 30 6 0.000000423 -0.000000143 -0.000000183 31 6 0.000000244 -0.000000540 -0.000000348 32 1 -0.000003005 0.000003042 0.000002556 33 1 -0.000002281 0.000000711 0.000000894 34 1 0.000000537 0.000000516 0.000000113 35 1 0.000000369 -0.000001944 -0.000001335 36 1 -0.000000747 -0.000003178 -0.000001918 37 1 -0.000001307 -0.000001972 -0.000000991 38 1 -0.000001251 -0.000000787 -0.000000224 39 1 0.000001389 0.000001885 0.000000946 40 1 0.000001334 0.000000677 0.000000209 41 1 0.000001467 0.000001886 0.000000909 42 1 0.000001397 0.000001226 0.000000496 43 1 0.000000184 -0.000000746 -0.000000516 44 1 -0.000001840 -0.000000994 -0.000000282 45 1 -0.000001716 -0.000000685 -0.000000113 46 1 0.000002706 -0.000000402 -0.000000785 47 1 0.000002733 -0.000001884 -0.000001745 48 1 0.000002603 -0.000000917 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003178 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000044 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= 7.73D-12 DEPred=-6.35D-12 R=-1.22D+00 Trust test=-1.22D+00 RLast= 5.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.71787690D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 -0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 -0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 -0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 -0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 -0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 -0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 -0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06120 0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05364 -0.00000 0.00000 -0.00000 -0.00000 -3.05365 D13 0.09598 -0.00000 0.00000 -0.00000 -0.00000 0.09598 D14 -1.55612 -0.00000 0.00000 -0.00002 -0.00002 -1.55614 D15 2.58756 -0.00000 0.00000 -0.00002 -0.00002 2.58754 D16 0.53857 -0.00000 0.00000 -0.00002 -0.00002 0.53855 D17 1.47769 -0.00000 0.00000 -0.00002 -0.00002 1.47768 D18 -0.66181 -0.00000 0.00000 -0.00002 -0.00002 -0.66183 D19 -2.71081 -0.00000 0.00000 -0.00002 -0.00002 -2.71082 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00877 D27 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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-0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.299300D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995621 7.983385 6.705346 2 9 0 -2.015821 10.796394 2.824373 3 9 0 2.461902 9.478488 0.052734 4 8 0 1.049062 8.394236 4.505519 5 7 0 1.083588 11.158336 5.096603 6 7 0 2.107066 10.873408 5.928147 7 7 0 2.704449 12.485580 4.457017 8 7 0 -0.529292 7.361554 6.476196 9 7 0 3.815249 4.266440 11.913518 10 6 0 3.051370 11.696181 5.506351 11 6 0 1.457808 12.111876 4.225240 12 6 0 -0.144641 10.403717 5.144054 13 6 0 -0.084436 9.167520 4.203922 14 6 0 -1.387742 8.321471 4.371862 15 6 0 -1.376300 7.099209 3.446650 16 6 0 -1.519538 7.873714 5.799364 17 6 0 -2.201485 7.296347 8.061288 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016504 4.738425 11.211703 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089778 6.418171 10.052226 22 6 0 0.857425 5.854161 10.892027 23 6 0 2.034943 5.317660 10.349718 24 6 0 2.252420 5.352695 8.964999 25 6 0 1.295662 5.916002 8.134338 26 6 0 0.061836 9.644873 2.768030 27 6 0 1.202548 9.324512 2.032175 28 6 0 1.349005 9.801971 0.737664 29 6 0 0.392142 10.601092 0.127929 30 6 0 -0.751301 10.927087 0.851521 31 6 0 -0.895477 10.448479 2.144772 32 1 0 4.023663 11.731593 5.978956 33 1 0 0.798778 12.498477 3.461005 34 1 0 0.851649 7.943415 5.351500 35 1 0 -2.242824 8.955950 4.124740 36 1 0 -2.739600 7.103856 8.978919 37 1 0 -0.985788 6.852587 10.484246 38 1 0 0.697612 5.833789 11.965111 39 1 0 3.164682 4.936678 8.549749 40 1 0 1.455256 5.938354 7.061681 41 1 0 1.971917 8.707465 2.479579 42 1 0 0.541087 10.957473 -0.885621 43 1 0 -1.532123 11.548538 0.425907 44 1 0 -0.974358 11.057416 4.872947 45 1 0 -0.277748 10.078350 6.176998 46 1 0 -0.497674 6.482885 3.650285 47 1 0 -2.273081 6.493713 3.600655 48 1 0 -1.346263 7.412249 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892338 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622499 4.241476 4.795728 0.000000 5 N 5.413716 3.860099 5.492017 2.826804 0.000000 6 N 5.915547 5.161157 6.049147 3.047875 1.349132 7 N 7.603653 5.272553 5.338458 4.413814 2.190396 8 N 2.553814 5.229121 7.395236 2.727857 4.349738 9 N 9.344983 12.619597 13.025943 8.920143 10.071273 10 C 7.196426 5.803365 5.916719 3.989203 2.080706 11 C 6.559603 3.969763 5.035150 3.750530 1.344824 12 C 4.052620 3.006065 5.794105 2.422946 1.442306 13 C 4.016752 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900281 2.441551 3.831518 15 C 3.744739 3.803339 5.649020 2.946299 5.024929 16 C 1.735412 4.199871 7.172929 2.922786 4.249574 17 C 1.715008 6.301593 9.520811 4.941144 5.873332 18 C 2.541795 6.309950 8.755333 4.027016 5.291357 19 C 8.184294 11.505241 12.136654 7.887249 9.074462 20 C 3.980050 7.583432 9.425497 4.684663 5.985486 21 C 4.700577 8.667198 10.764127 5.997312 6.957309 22 C 6.075184 9.887782 11.541246 6.875768 7.859539 23 C 6.759743 10.151651 11.114075 6.677720 7.912888 24 C 6.290351 9.249812 9.823163 5.530462 7.073622 25 C 4.973048 7.935986 8.908633 4.401226 6.062581 26 C 5.254621 2.376095 3.627787 2.357451 2.959189 27 C 6.423533 3.626557 2.351142 2.646960 3.573203 28 C 7.602385 4.082314 1.346221 4.033412 4.572802 29 C 7.848040 3.620392 2.355802 4.946215 5.047409 30 C 6.926011 2.346963 3.614025 4.796701 4.630444 31 C 5.593400 1.355755 4.073021 3.684327 3.624072 32 H 7.990435 6.877597 6.529601 4.707145 3.122692 33 H 6.731216 3.350276 4.847951 4.242458 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233339 35 H 2.858691 2.264888 6.244095 3.361105 4.106098 36 H 2.451174 7.213676 10.600532 6.002528 6.791756 37 H 4.426988 8.676879 11.295944 6.500960 7.200590 38 H 6.776863 10.749105 12.581783 7.894614 8.699206 39 H 7.115728 9.692977 9.660289 5.725937 7.413784 40 H 4.911154 7.321455 7.916516 3.567957 5.589980 41 H 6.561847 4.514926 2.593094 2.248156 3.693874 42 H 8.886860 4.508634 2.599507 5.991044 6.010129 43 H 7.367734 2.559751 4.514045 5.766747 5.367458 44 H 4.110092 2.312884 6.126610 3.364782 2.072522 45 H 3.472011 3.844031 6.735883 2.718548 2.046182 46 H 4.221924 4.646854 5.538510 2.603282 5.143157 47 H 3.518565 4.379710 6.626967 3.932861 5.938333 48 H 4.645931 3.475779 4.927472 3.337082 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425366 6.386690 0.000000 9 N 9.077147 11.152917 7.617036 0.000000 10 C 1.321581 1.358163 5.705325 9.840547 0.000000 11 C 2.203459 1.321926 5.619692 11.234679 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268897 4.341826 2.936433 9.933076 4.233642 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704056 6.832741 3.156644 10.327857 6.706623 16 C 4.708185 6.396348 1.304223 8.880049 5.965761 17 C 5.992435 7.999193 2.304994 7.760226 7.312915 18 C 5.202773 7.317329 1.376159 6.856218 6.506599 19 C 8.147457 10.283072 6.471359 1.163318 8.997923 20 C 5.569539 7.799451 2.454855 5.389543 6.791088 21 C 6.456260 8.713639 3.724396 4.831521 7.641281 22 C 7.168999 9.423193 4.867728 3.508992 8.243063 23 C 7.100833 9.303292 5.075133 2.592301 8.073219 24 C 6.302530 8.450106 4.238818 3.509437 7.269139 25 C 5.486487 7.659421 2.858236 4.832347 6.587815 26 C 3.959621 4.231512 4.394710 11.254137 4.543521 27 C 4.289036 4.257689 5.157693 11.404001 4.594873 28 C 5.353853 4.782527 6.512633 12.713150 5.406149 29 C 6.054556 5.257286 7.186386 13.811068 6.099028 30 C 5.826257 5.231702 6.663279 13.696181 6.059641 31 C 4.848686 4.738746 5.331457 12.483467 5.332408 32 H 2.100572 2.150610 6.330394 9.538919 1.081648 33 H 3.230984 2.150299 6.102715 12.178280 3.146632 34 H 3.239360 4.986404 1.873634 8.084748 4.352700 35 H 5.084336 6.086395 3.317776 10.925055 6.119330 36 H 6.856158 8.890906 3.348953 7.721971 8.165997 37 H 6.818416 9.037475 4.065944 5.637458 8.033585 38 H 7.989322 10.229623 5.828168 3.489829 9.034567 39 H 6.575417 8.599313 4.881094 3.491046 7.413905 40 H 5.105342 7.156181 2.511318 5.648468 6.174075 41 H 4.074579 4.326779 4.903108 10.588663 4.388506 42 H 6.991909 5.963139 8.262730 14.809052 6.906846 43 H 6.631300 5.922536 7.425801 14.614669 6.844057 44 H 3.262281 3.968156 4.053134 10.891618 4.125010 45 H 2.526140 4.200784 2.744772 9.134472 3.761671 46 H 5.590171 6.851040 2.959532 9.580968 6.574127 47 H 6.616997 7.836557 3.473138 10.541926 7.684213 48 H 6.029482 6.810233 4.157809 11.271601 6.880565 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162053 4.732506 4.781470 3.914705 4.691980 18 C 6.617665 4.331330 4.226764 3.662041 4.345549 19 C 10.276574 8.882834 8.851085 8.889264 9.228547 20 C 7.318154 5.298786 5.225767 4.916220 5.464049 21 C 8.292591 6.322795 6.462321 6.129746 6.764066 22 C 9.163269 7.398770 7.523044 7.323997 7.872313 23 C 9.165353 7.597204 7.555395 7.514813 7.903344 24 C 8.293567 6.771880 6.533119 6.569728 6.831553 25 C 7.327769 5.581744 5.284431 5.209910 5.523928 26 C 3.187209 2.502791 1.520213 2.534748 3.001527 27 C 3.555853 3.558566 2.529320 3.631781 3.688248 28 C 4.184576 4.691412 3.804238 4.784252 4.697959 29 C 4.495116 5.048623 4.346950 5.135721 5.138529 30 C 4.203078 4.366668 3.844396 4.425731 4.666687 31 C 3.554319 3.092159 2.557097 3.118721 3.625422 32 H 3.131093 4.453658 5.157682 6.595072 7.551897 33 H 1.080665 2.847931 3.525233 4.801865 5.820934 34 H 4.360270 2.662464 1.921359 2.473356 3.050393 35 H 4.864632 2.745433 2.170177 1.093068 2.158276 36 H 8.080592 5.685868 5.840308 4.953290 5.697772 37 H 8.532669 6.468053 6.753800 6.299240 7.052736 38 H 9.994893 8.253512 8.483007 8.258008 8.858137 39 H 8.549752 7.241470 6.880625 7.045290 7.165101 40 H 6.793951 5.116291 4.578750 4.582249 4.736428 41 H 3.860265 3.802172 2.722792 3.875182 3.838264 42 H 5.319203 6.093755 5.431267 6.189509 6.109922 43 H 4.867440 5.049419 4.694512 5.099547 5.380121 44 H 2.728890 1.090528 2.193459 2.812005 4.226498 45 H 3.310097 1.091126 2.181744 2.752676 4.187708 46 H 5.986653 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716843 1.403169 22 C 5.971915 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202887 6.705507 27 C 4.868909 7.214645 6.516518 10.420478 7.309295 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577102 8.976994 8.524247 12.810472 9.495459 30 C 5.864676 8.201588 7.933836 12.642360 9.045035 31 C 4.513857 6.829843 6.574512 11.406908 7.713147 32 H 6.755927 7.922119 7.025831 8.792064 7.098695 33 H 5.677230 7.564809 7.155649 11.189729 8.006911 34 H 2.414119 4.133192 3.109912 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648545 6.840816 42 H 7.644917 10.048518 9.604235 13.825682 10.568112 43 H 6.509879 8.765171 8.638858 13.542564 9.826035 44 H 3.360272 5.081043 4.953765 9.799819 6.063672 45 H 2.558333 3.871802 3.485470 8.044572 4.414996 46 H 2.756292 4.798087 4.169254 8.518663 5.050781 47 H 2.703063 4.532835 4.421248 9.433387 5.597161 48 H 3.435157 5.726934 5.397136 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968318 9.000099 8.949855 7.850088 6.650118 27 C 8.627754 9.521524 9.269804 8.058636 6.990208 28 C 10.014053 10.905867 10.628788 9.396875 8.355501 29 C 10.780572 11.773514 11.623185 10.445100 9.320355 30 C 10.267468 11.363729 11.377371 10.291974 9.074165 31 C 8.911810 10.034684 10.111073 9.076992 7.824279 32 H 7.857758 8.289000 8.012309 7.262513 6.775600 33 H 9.011317 9.968473 10.027293 9.136150 8.088011 34 H 5.030853 5.921356 5.768619 4.661692 3.471562 35 H 6.797869 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175355 8.952804 8.569354 7.307109 6.342388 42 H 11.859163 12.839659 12.659855 11.461977 10.360766 43 H 11.003047 12.152182 12.248667 11.208361 9.956995 44 H 7.009280 8.164473 8.485029 7.726632 6.497985 45 H 5.333819 6.431476 6.739755 6.042062 4.861269 46 H 6.415248 7.394214 7.256328 6.089872 4.862524 47 H 6.811408 7.960728 8.092714 7.110434 5.798617 48 H 7.818390 8.910810 8.889418 7.764966 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510038 5.415700 6.192606 6.978574 7.052524 33 H 3.027599 3.504090 3.871754 3.856789 3.417809 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271860 8.290301 9.587221 10.018906 9.199186 37 H 8.272506 9.073959 10.447296 11.099697 10.461641 38 H 9.975714 10.540556 11.925869 12.764771 12.310683 39 H 8.076077 8.098260 9.380641 10.521388 10.511072 40 H 5.840834 6.068431 7.411614 8.423079 8.265739 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906600 4.958906 4.029715 45 H 3.453155 4.465323 5.684106 6.108457 5.413438 46 H 3.330104 3.685631 4.786430 5.491665 5.258169 47 H 4.009353 4.749058 5.679859 6.002816 5.434001 48 H 2.665141 3.207539 3.967089 4.283920 3.886528 31 32 33 34 35 31 C 0.000000 32 H 6.367518 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980528 4.932074 0.000000 35 H 2.821925 7.100082 4.716077 3.479358 0.000000 36 H 7.828976 8.726823 8.489371 5.173016 5.219205 37 H 9.082148 8.318469 9.186221 5.559781 6.815247 38 H 10.966875 9.037740 10.805004 6.943638 8.936749 39 H 9.374890 7.315578 9.416667 4.961792 8.060792 40 H 7.074119 6.428889 7.512060 2.703578 5.604222 41 H 3.371227 5.059708 4.087937 3.175956 4.531262 42 H 3.392060 7.736279 4.618903 6.934167 6.071241 43 H 2.137743 7.857266 3.943007 6.552919 4.572524 44 H 2.796420 5.163136 2.685934 3.641472 2.566122 45 H 4.096026 4.612436 3.793750 2.552436 3.055007 46 H 4.260370 7.308496 6.156619 2.616859 3.063773 47 H 4.433685 8.528815 6.746334 3.864070 2.517577 48 H 3.080084 7.765533 5.621136 3.718299 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324865 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304077 4.963808 4.307661 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732885 9.992857 7.244893 5.378715 42 H 11.087038 12.184224 13.835388 11.496061 9.443880 43 H 9.714279 11.113983 13.068409 11.479263 9.188694 44 H 5.967054 7.011947 8.965521 8.253118 6.074403 45 H 4.770649 5.427637 7.243609 6.626994 4.574443 46 H 5.814308 6.861338 8.425341 6.309386 3.968384 47 H 5.432830 7.012114 8.900823 7.515793 5.117384 48 H 6.732152 8.111851 9.907824 8.018696 5.635106 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955474 4.508710 0.000000 45 H 4.539958 7.164073 6.067122 1.773242 0.000000 46 H 3.523945 6.455649 6.093237 4.759040 4.400001 47 H 4.917064 6.926137 6.014924 4.912515 4.844432 48 H 3.562903 5.188874 4.586885 4.420659 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969477147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425442888 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000010 -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 3.55D-15 for 1862. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1103 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 584. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2499 512. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000186 -0.000003050 -0.000001854 2 9 -0.000000502 -0.000001542 -0.000000987 3 9 0.000002193 0.000002692 0.000001279 4 8 0.000000618 0.000000872 0.000000208 5 7 -0.000002177 0.000000757 0.000000768 6 7 -0.000002071 0.000001309 0.000001327 7 7 -0.000002756 0.000002058 0.000001853 8 7 0.000000367 -0.000000931 -0.000000701 9 7 0.000000072 0.000001884 0.000001165 10 6 -0.000002758 0.000002414 0.000002086 11 6 -0.000002390 0.000001209 0.000001351 12 6 -0.000001420 -0.000000469 0.000000017 13 6 0.000000197 -0.000000088 -0.000000121 14 6 0.000000740 -0.000001326 -0.000000942 15 6 0.000002298 -0.000001039 -0.000001088 16 6 0.000000336 -0.000001665 -0.000001177 17 6 -0.000000447 -0.000002554 -0.000001635 18 6 0.000000001 -0.000001404 -0.000000816 19 6 0.000000053 0.000001368 0.000000787 20 6 0.000000018 -0.000000719 -0.000000402 21 6 -0.000000719 -0.000001096 -0.000000637 22 6 -0.000000525 -0.000000540 -0.000000200 23 6 -0.000000014 0.000000648 0.000000446 24 6 0.000000767 0.000001035 0.000000598 25 6 0.000000772 0.000000341 0.000000095 26 6 0.000000560 0.000000204 0.000000089 27 6 0.000001264 0.000001283 0.000000556 28 6 0.000001336 0.000001669 0.000000868 29 6 0.000001179 0.000000926 0.000000352 30 6 0.000000528 -0.000000175 -0.000000207 31 6 0.000000085 -0.000000435 -0.000000359 32 1 -0.000003007 0.000003039 0.000002508 33 1 -0.000002290 0.000000739 0.000000917 34 1 0.000000571 0.000000385 0.000000268 35 1 0.000000347 -0.000001981 -0.000001326 36 1 -0.000000665 -0.000003195 -0.000001900 37 1 -0.000001319 -0.000001931 -0.000000994 38 1 -0.000001252 -0.000000758 -0.000000261 39 1 0.000001342 0.000001883 0.000000957 40 1 0.000001311 0.000000693 0.000000154 41 1 0.000001463 0.000001874 0.000000936 42 1 0.000001377 0.000001223 0.000000538 43 1 0.000000162 -0.000000752 -0.000000509 44 1 -0.000001824 -0.000001025 -0.000000309 45 1 -0.000001696 -0.000000583 -0.000000032 46 1 0.000002724 -0.000000412 -0.000000796 47 1 0.000002729 -0.000001921 -0.000001763 48 1 0.000002608 -0.000000918 -0.000001108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003195 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000044 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= -4.32D-11 DEPred=-8.30D-12 R= 5.21D+00 Trust test= 5.21D+00 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.73777462D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976482D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 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0.00000 0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.267099D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983393 6.705351 2 9 0 -2.015820 10.796387 2.824369 3 9 0 2.461921 9.478500 0.052750 4 8 0 1.049063 8.394232 4.505522 5 7 0 1.083581 11.158343 5.096596 6 7 0 2.107078 10.873411 5.928116 7 7 0 2.704421 12.485606 4.456996 8 7 0 -0.529294 7.361546 6.476198 9 7 0 3.815243 4.266424 11.913516 10 6 0 3.051368 11.696196 5.506313 11 6 0 1.457778 12.111897 4.225239 12 6 0 -0.144641 10.403713 5.144057 13 6 0 -0.084434 9.167517 4.203926 14 6 0 -1.387741 8.321467 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201484 7.296354 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738412 11.211702 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089772 6.418182 10.052229 22 6 0 0.857430 5.854169 10.892029 23 6 0 2.034938 5.317650 10.349718 24 6 0 2.252408 5.352670 8.964998 25 6 0 1.295650 5.915980 8.134338 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202558 9.324515 2.032184 28 6 0 1.349019 9.801978 0.737675 29 6 0 0.392156 10.601096 0.127937 30 6 0 -0.751291 10.927087 0.851524 31 6 0 -0.895472 10.448476 2.144773 32 1 0 4.023669 11.731608 5.978900 33 1 0 0.798730 12.498504 3.461023 34 1 0 0.851650 7.943410 5.351502 35 1 0 -2.242823 8.955945 4.124740 36 1 0 -2.739597 7.103867 8.978926 37 1 0 -0.985775 6.852613 10.484251 38 1 0 0.697624 5.833809 11.965115 39 1 0 3.164662 4.936639 8.549746 40 1 0 1.455238 5.938322 7.061680 41 1 0 1.971926 8.707471 2.479591 42 1 0 0.541105 10.957479 -0.885612 43 1 0 -1.532114 11.548535 0.425907 44 1 0 -0.974364 11.057406 4.872955 45 1 0 -0.277739 10.078346 6.177003 46 1 0 -0.497669 6.482883 3.650289 47 1 0 -2.273076 6.493707 3.600656 48 1 0 -1.346258 7.412245 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413712 3.860093 5.492001 2.826812 0.000000 6 N 5.915558 5.161150 6.049100 3.047867 1.349132 7 N 7.603649 5.272533 5.338434 4.413831 2.190396 8 N 2.553814 5.229124 7.395237 2.727859 4.349751 9 N 9.344982 12.619600 13.025935 8.920142 10.071292 10 C 7.196433 5.803350 5.916669 3.989207 2.080706 11 C 6.559592 3.969746 5.035151 3.750551 1.344824 12 C 4.052613 3.006070 5.794100 2.422946 1.442306 13 C 4.016749 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744745 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199873 7.172932 2.922787 4.249579 17 C 1.715008 6.301592 9.520812 4.941143 5.873333 18 C 2.541795 6.309951 8.755333 4.027016 5.291365 19 C 8.184294 11.505244 12.136647 7.887247 9.074480 20 C 3.980050 7.583434 9.425495 4.684663 5.985499 21 C 4.700578 8.667197 10.764119 5.997306 6.957311 22 C 6.075185 9.887782 11.541237 6.875763 7.859545 23 C 6.759742 10.151654 11.114070 6.677720 7.912905 24 C 6.290350 9.249819 9.823163 5.530467 7.073650 25 C 4.973047 7.935992 8.908636 4.401232 6.062608 26 C 5.254620 2.376096 3.627787 2.357450 2.959180 27 C 6.423534 3.626557 2.351142 2.646958 3.573192 28 C 7.602387 4.082313 1.346221 4.033410 4.572786 29 C 7.848042 3.620391 2.355802 4.946214 5.047392 30 C 6.926011 2.346963 3.614024 4.796700 4.630429 31 C 5.593400 1.355755 4.073021 3.684327 3.624061 32 H 7.990448 6.877582 6.529533 4.707144 3.122693 33 H 6.731195 3.350257 4.847985 4.242487 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233352 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213676 10.600532 6.002527 6.791756 37 H 4.426989 8.676874 11.295933 6.500950 7.200582 38 H 6.776864 10.749102 12.581771 7.894606 8.699206 39 H 7.115727 9.692985 9.660294 5.725946 7.413820 40 H 4.911152 7.321464 7.916525 3.567971 5.590018 41 H 6.561847 4.514926 2.593094 2.248153 3.693866 42 H 8.886863 4.508634 2.599507 5.991042 6.010112 43 H 7.367734 2.559750 4.514045 5.766746 5.367443 44 H 4.110074 2.312891 6.126612 3.364782 2.072521 45 H 3.472010 3.844043 6.735876 2.718546 2.046183 46 H 4.221930 4.646853 5.538518 2.603279 5.143159 47 H 3.518574 4.379709 6.626976 3.932860 5.938334 48 H 4.645936 3.475777 4.927482 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425386 6.386711 0.000000 9 N 9.077175 11.152963 7.617035 0.000000 10 C 1.321581 1.358163 5.705349 9.840593 0.000000 11 C 2.203459 1.321926 5.619706 11.234709 2.086501 12 C 2.430144 3.594924 3.343252 9.958543 3.466441 13 C 3.268889 4.341828 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704050 6.832742 3.156641 10.327851 6.706619 16 C 4.708197 6.396355 1.304223 8.880048 5.965773 17 C 5.992453 7.999200 2.304994 7.760226 7.312933 18 C 5.202794 7.317346 1.376159 6.856218 6.506624 19 C 8.147486 10.283115 6.471359 1.163318 8.997968 20 C 5.569565 7.799478 2.454855 5.389542 6.791121 21 C 6.456278 8.713655 3.724395 4.831521 7.641305 22 C 7.169020 9.423216 4.867727 3.508992 8.243093 23 C 7.100863 9.303332 5.075132 2.592301 8.073262 24 C 6.302568 8.450159 4.238818 3.509436 7.269193 25 C 5.486525 7.659469 2.858236 4.832346 6.587864 26 C 3.959599 4.231500 4.394711 11.254135 4.543498 27 C 4.289000 4.257675 5.157694 11.403996 4.594838 28 C 5.353812 4.782501 6.512634 12.713144 5.406104 29 C 6.054519 5.257252 7.186388 13.811064 6.098982 30 C 5.826229 5.231669 6.663281 13.696180 6.059605 31 C 4.848666 4.738723 5.331459 12.483466 5.332382 32 H 2.100572 2.150609 6.330420 9.538977 1.081648 33 H 3.230984 2.150299 6.102726 12.178306 3.146632 34 H 3.239366 4.986426 1.873636 8.084747 4.352715 35 H 5.084337 6.086388 3.317776 10.925054 6.119328 36 H 6.856177 8.890911 3.348953 7.721971 8.166014 37 H 6.818425 9.037476 4.065942 5.637459 8.033597 38 H 7.989337 10.229638 5.828167 3.489829 9.034590 39 H 6.575461 8.599379 4.881095 3.491045 7.413968 40 H 5.105386 7.156240 2.511319 5.648467 6.174132 41 H 4.074541 4.326775 4.903109 10.588657 4.388476 42 H 6.991869 5.963100 8.262731 14.809047 6.906796 43 H 6.631276 5.922500 7.425802 14.614668 6.844022 44 H 3.262285 3.968152 4.053129 10.891615 4.125010 45 H 2.526148 4.200786 2.744777 9.134469 3.761677 46 H 5.590165 6.851047 2.959529 9.580961 6.574125 47 H 6.616995 7.836558 3.473134 10.541919 7.684213 48 H 6.029469 6.810228 4.157806 11.271595 6.880554 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323890 1.554237 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953081 2.505770 1.501871 2.481056 17 C 7.162050 4.732499 4.781467 3.914705 4.691984 18 C 6.617674 4.331328 4.226763 3.662040 4.345549 19 C 10.276602 8.882835 8.851083 8.889262 9.228542 20 C 7.318170 5.298785 5.225766 4.916220 5.464048 21 C 8.292594 6.322786 6.462316 6.129744 6.764066 22 C 9.163279 7.398762 7.523039 7.323995 7.872312 23 C 9.165378 7.597204 7.555394 7.514811 7.903340 24 C 8.293607 6.771888 6.533123 6.569727 6.831546 25 C 7.327805 5.581753 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555857 3.558562 2.529320 3.631784 3.688253 28 C 4.184573 4.691408 3.804238 4.784255 4.697966 29 C 4.495104 5.048621 4.346950 5.135724 5.138535 30 C 4.203060 4.366668 3.844397 4.425734 4.666690 31 C 3.554306 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157675 6.595073 7.551891 33 H 1.080665 2.847929 3.525246 4.801867 5.820943 34 H 4.360292 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080585 5.685860 5.840305 4.953290 5.697777 37 H 8.532658 6.468036 6.753790 6.299237 7.052738 38 H 9.994894 8.253501 8.483000 8.258005 8.858137 39 H 8.549803 7.241484 6.880632 7.045291 7.165093 40 H 6.794000 5.116308 4.578760 4.582250 4.736418 41 H 3.860279 3.802167 2.722791 3.875185 3.838270 42 H 5.319189 6.093752 5.431267 6.189513 6.109928 43 H 4.867417 5.049420 4.694513 5.099549 5.380123 44 H 2.728883 1.090528 2.193458 2.811999 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986664 4.210569 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201588 7.933837 12.642358 9.045036 31 C 4.513858 6.829842 6.574512 11.406907 7.713147 32 H 6.755942 7.922145 7.025862 8.792122 7.098737 33 H 5.677229 7.564796 7.155651 11.189752 8.006921 34 H 2.414120 4.133192 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611604 2.942187 37 H 4.824490 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648540 6.840813 42 H 7.644920 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765171 8.638859 13.542564 9.826035 44 H 3.360263 5.081027 4.953755 9.799815 6.063665 45 H 2.558338 3.871799 3.485469 8.044569 4.414994 46 H 2.756293 4.798091 4.169255 8.518657 5.050779 47 H 2.703064 4.532841 4.421249 9.433382 5.597160 48 H 3.435157 5.726937 5.397136 10.189866 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850092 6.650123 27 C 8.627747 9.521516 9.269801 8.058638 6.990212 28 C 10.014046 10.905859 10.628784 9.396877 8.355504 29 C 10.780566 11.773508 11.623182 10.445103 9.320358 30 C 10.267464 11.363725 11.377371 10.291977 9.074169 31 C 8.911806 10.034680 10.111073 9.076996 7.824284 32 H 7.857793 8.289041 8.012364 7.262576 6.775658 33 H 9.011313 9.968475 10.027313 9.136185 8.088043 34 H 5.030848 5.921351 5.768618 4.661696 3.471568 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175347 8.952796 8.569350 7.307111 6.342392 42 H 11.859157 12.839653 12.659853 11.461979 10.360770 43 H 11.003043 12.152179 12.248666 11.208364 9.956999 44 H 7.009264 8.164460 8.485025 7.726635 6.497988 45 H 5.333808 6.431466 6.739752 6.042067 4.861276 46 H 6.415248 7.394213 7.256323 6.089864 4.862517 47 H 6.811411 7.960729 8.092709 7.110425 5.798608 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510010 5.415656 6.192549 6.978518 7.052481 33 H 3.027616 3.504121 3.871782 3.856802 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062022 4.101708 36 H 7.271858 8.290300 9.587221 10.018907 9.199187 37 H 8.272497 9.073948 10.447285 11.099688 10.461633 38 H 9.975706 10.540546 11.925858 12.764762 12.310677 39 H 8.076084 8.098266 9.380646 10.521394 10.511078 40 H 5.840844 6.068441 7.411623 8.423087 8.265747 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906603 4.958911 4.029722 45 H 3.453155 4.465318 5.684102 6.108456 5.413441 46 H 3.330105 3.685636 4.786436 5.491670 5.258171 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207546 3.967098 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367488 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980540 4.932099 0.000000 35 H 2.821927 7.100080 4.716067 3.479359 0.000000 36 H 7.828975 8.726850 8.489353 5.173016 5.219205 37 H 9.082141 8.318493 9.186201 5.559773 6.815245 38 H 10.966869 9.037776 10.804998 6.943631 8.936747 39 H 9.374897 7.315651 9.416716 4.961799 8.060793 40 H 7.074128 6.428952 7.512105 2.703590 5.604223 41 H 3.371227 5.059666 4.087974 3.175954 4.531265 42 H 3.392061 7.736217 4.618914 6.934166 6.071245 43 H 2.137743 7.857224 3.942994 6.552919 4.572526 44 H 2.796426 5.163138 2.685922 3.641471 2.566117 45 H 4.096031 4.612443 3.793745 2.552435 3.055016 46 H 4.260370 7.308492 6.156637 2.616855 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765518 5.621146 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727035 2.462672 0.000000 39 H 6.304074 4.963808 4.307660 0.000000 40 H 4.757202 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732873 9.992845 7.244899 5.378725 42 H 11.087040 12.184215 13.835379 11.496067 9.443888 43 H 9.714280 11.113976 13.068403 11.479269 9.188702 44 H 5.967036 7.011923 8.965504 8.253127 6.074414 45 H 4.770644 5.427620 7.243595 6.627004 4.574457 46 H 5.814313 6.861340 8.425341 6.309375 3.968372 47 H 5.432838 7.012121 8.900827 7.515780 5.117369 48 H 6.732157 8.111853 9.907823 8.018688 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523950 6.455654 6.093238 4.759035 4.400001 47 H 4.917070 6.926144 6.014927 4.912509 4.844438 48 H 3.562910 5.188881 4.586887 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970162311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426127736 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000010 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 3.55D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2199 1151. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000269 -0.000003000 -0.000001957 2 9 -0.000000468 -0.000001573 -0.000000826 3 9 0.000002083 0.000002699 0.000001339 4 8 0.000000622 0.000000659 0.000000532 5 7 -0.000001845 0.000000624 0.000000948 6 7 -0.000002463 0.000001579 0.000001314 7 7 -0.000002817 0.000002342 0.000002001 8 7 0.000000464 -0.000000854 -0.000000635 9 7 0.000000160 0.000001858 0.000001242 10 6 -0.000002682 0.000002111 0.000001985 11 6 -0.000002433 0.000001043 0.000001080 12 6 -0.000001392 -0.000000210 0.000000089 13 6 0.000000083 -0.000000189 -0.000000135 14 6 0.000000777 -0.000001235 -0.000000994 15 6 0.000002306 -0.000001191 -0.000001244 16 6 0.000000434 -0.000001605 -0.000001036 17 6 -0.000000316 -0.000002604 -0.000001519 18 6 0.000000042 -0.000001426 -0.000001048 19 6 -0.000000086 0.000001390 0.000000705 20 6 0.000000014 -0.000000722 -0.000000522 21 6 -0.000000697 -0.000001151 -0.000000490 22 6 -0.000000735 -0.000000432 -0.000000147 23 6 0.000000187 0.000000583 0.000000394 24 6 0.000000786 0.000001047 0.000000567 25 6 0.000000775 0.000000383 0.000000093 26 6 0.000000468 0.000000226 -0.000000029 27 6 0.000001078 0.000001326 0.000000677 28 6 0.000001641 0.000001600 0.000000677 29 6 0.000001094 0.000000945 0.000000381 30 6 0.000000393 -0.000000137 -0.000000161 31 6 0.000000273 -0.000000572 -0.000000318 32 1 -0.000002978 0.000003050 0.000002565 33 1 -0.000002270 0.000000718 0.000000891 34 1 0.000000539 0.000000525 0.000000098 35 1 0.000000375 -0.000001951 -0.000001333 36 1 -0.000000762 -0.000003184 -0.000001898 37 1 -0.000001326 -0.000001964 -0.000000995 38 1 -0.000001274 -0.000000774 -0.000000258 39 1 0.000001353 0.000001905 0.000000931 40 1 0.000001324 0.000000682 0.000000204 41 1 0.000001465 0.000001890 0.000000900 42 1 0.000001400 0.000001229 0.000000484 43 1 0.000000185 -0.000000743 -0.000000523 44 1 -0.000001826 -0.000001008 -0.000000271 45 1 -0.000001718 -0.000000684 -0.000000135 46 1 0.000002699 -0.000000399 -0.000000787 47 1 0.000002733 -0.000001885 -0.000001746 48 1 0.000002603 -0.000000921 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003184 RMS 0.000001353 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 0.000000047 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= 6.32D-11 DEPred=-8.27D-12 R=-7.65D+00 Trust test=-7.65D+00 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.17733575D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 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0.00000 0.00000 2.09360 A59 2.09711 0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 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0.01492 D29 -3.13811 -0.00000 0.00000 -0.00000 -0.00000 -3.13811 D30 0.94240 0.00000 0.00000 -0.00001 -0.00001 0.94239 D31 3.06483 -0.00000 0.00000 -0.00001 -0.00001 3.06481 D32 -1.10527 -0.00000 0.00000 -0.00002 -0.00002 -1.10529 D33 3.06357 0.00000 0.00000 -0.00001 -0.00001 3.06356 D34 -1.09720 0.00000 0.00000 -0.00001 -0.00001 -1.09721 D35 1.01589 -0.00000 0.00000 -0.00001 -0.00001 1.01588 D36 -1.12136 0.00000 0.00000 -0.00001 -0.00001 -1.12137 D37 1.00106 -0.00000 0.00000 -0.00001 -0.00001 1.00105 D38 3.11415 -0.00000 0.00000 -0.00001 -0.00001 3.11414 D39 -1.03981 -0.00000 0.00000 -0.00000 -0.00000 -1.03981 D40 1.07956 -0.00000 0.00000 -0.00000 -0.00000 1.07955 D41 -3.13750 -0.00000 0.00000 -0.00000 -0.00000 -3.13750 D42 3.12906 -0.00000 0.00000 -0.00000 -0.00000 3.12906 D43 -1.03476 -0.00000 0.00000 -0.00000 -0.00000 -1.03477 D44 1.03137 -0.00000 0.00000 -0.00000 -0.00000 1.03137 D45 1.03306 0.00000 0.00000 -0.00000 -0.00000 1.03306 D46 -3.13076 -0.00000 0.00000 -0.00000 -0.00000 -3.13077 D47 -1.06463 0.00000 0.00000 -0.00000 -0.00000 -1.06464 D48 -0.03482 -0.00000 0.00000 0.00001 0.00001 -0.03481 D49 -3.13722 -0.00000 0.00000 0.00000 0.00000 -3.13721 D50 2.04023 0.00000 0.00000 0.00001 0.00001 2.04024 D51 -1.06217 0.00000 0.00000 0.00000 0.00000 -1.06216 D52 -2.14191 0.00000 0.00000 0.00001 0.00001 -2.14191 D53 1.03888 0.00000 0.00000 0.00000 0.00000 1.03888 D54 1.00578 -0.00000 0.00000 0.00000 0.00000 1.00578 D55 3.10236 -0.00000 0.00000 0.00000 0.00000 3.10236 D56 -1.08627 -0.00000 0.00000 0.00000 0.00000 -1.08627 D57 -1.11364 0.00000 0.00000 0.00000 0.00000 -1.11364 D58 0.98293 0.00000 0.00000 -0.00000 -0.00000 0.98293 D59 3.07749 0.00000 0.00000 -0.00000 -0.00000 3.07749 D60 3.09194 0.00000 0.00000 0.00000 0.00000 3.09194 D61 -1.09467 -0.00000 0.00000 0.00000 0.00000 -1.09467 D62 0.99989 -0.00000 0.00000 0.00000 0.00000 0.99989 D63 2.33857 0.00000 0.00000 0.00001 0.00001 2.33858 D64 -0.80477 0.00000 0.00000 0.00001 0.00001 -0.80477 D65 -1.80998 0.00000 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0.00737 D84 3.14020 0.00000 0.00000 -0.00000 -0.00000 3.14019 D85 0.00686 0.00000 0.00000 -0.00000 -0.00000 0.00686 D86 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D87 -3.11517 -0.00000 0.00000 -0.00000 -0.00000 -3.11517 D88 0.01639 -0.00000 0.00000 -0.00000 -0.00000 0.01639 D89 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D90 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D91 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D92 -3.13103 -0.00000 0.00000 -0.00000 -0.00000 -3.13103 D93 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D94 0.00359 -0.00000 0.00000 -0.00000 -0.00000 0.00359 D95 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13286 0.00000 0.00000 0.00000 0.00000 -3.13286 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00490 0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.10343 -0.00000 0.00000 -0.00000 -0.00000 -3.10344 D102 0.03222 -0.00000 0.00000 -0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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=-9.892126D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983384 6.705345 2 9 0 -2.015821 10.796395 2.824374 3 9 0 2.461900 9.478487 0.052733 4 8 0 1.049061 8.394236 4.505518 5 7 0 1.083589 11.158335 5.096604 6 7 0 2.107065 10.873407 5.928150 7 7 0 2.704452 12.485576 4.457019 8 7 0 -0.529292 7.361554 6.476196 9 7 0 3.815250 4.266443 11.913518 10 6 0 3.051371 11.696178 5.506355 11 6 0 1.457812 12.111873 4.225240 12 6 0 -0.144641 10.403718 5.144053 13 6 0 -0.084436 9.167520 4.203922 14 6 0 -1.387742 8.321471 4.371862 15 6 0 -1.376301 7.099210 3.446649 16 6 0 -1.519538 7.873714 5.799363 17 6 0 -2.201486 7.296346 8.061287 18 6 0 -0.888085 7.035865 7.764221 19 6 0 3.016505 4.738428 11.211703 20 6 0 0.111995 6.451378 8.664036 21 6 0 -0.089779 6.418170 10.052225 22 6 0 0.857425 5.854160 10.892026 23 6 0 2.034944 5.317661 10.349718 24 6 0 2.252422 5.352698 8.965000 25 6 0 1.295663 5.916004 8.134338 26 6 0 0.061835 9.644873 2.768030 27 6 0 1.202547 9.324511 2.032174 28 6 0 1.349004 9.801971 0.737663 29 6 0 0.392140 10.601092 0.127928 30 6 0 -0.751302 10.927088 0.851521 31 6 0 -0.895477 10.448480 2.144772 32 1 0 4.023662 11.731589 5.978962 33 1 0 0.798783 12.498475 3.461004 34 1 0 0.851649 7.943416 5.351499 35 1 0 -2.242824 8.955950 4.124740 36 1 0 -2.739600 7.103854 8.978918 37 1 0 -0.985790 6.852584 10.484245 38 1 0 0.697611 5.833787 11.965111 39 1 0 3.164684 4.936684 8.549749 40 1 0 1.455258 5.938358 7.061682 41 1 0 1.971916 8.707465 2.479578 42 1 0 0.541086 10.957472 -0.885622 43 1 0 -1.532124 11.548538 0.425907 44 1 0 -0.974357 11.057418 4.872946 45 1 0 -0.277749 10.078350 6.176998 46 1 0 -0.497675 6.482886 3.650284 47 1 0 -2.273082 6.493713 3.600655 48 1 0 -1.346264 7.412250 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892339 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622499 4.241475 4.795728 0.000000 5 N 5.413716 3.860100 5.492018 2.826803 0.000000 6 N 5.915546 5.161157 6.049152 3.047875 1.349132 7 N 7.603654 5.272556 5.338460 4.413812 2.190396 8 N 2.553814 5.229121 7.395236 2.727857 4.349736 9 N 9.344982 12.619596 13.025943 8.920143 10.071270 10 C 7.196425 5.803367 5.916724 3.989203 2.080706 11 C 6.559605 3.969765 5.035150 3.750528 1.344824 12 C 4.052621 3.006064 5.794105 2.422946 1.442306 13 C 4.016752 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900281 2.441551 3.831517 15 C 3.744738 3.803339 5.649019 2.946299 5.024929 16 C 1.735412 4.199872 7.172929 2.922786 4.249574 17 C 1.715008 6.301593 9.520811 4.941145 5.873332 18 C 2.541795 6.309950 8.755333 4.027016 5.291356 19 C 8.184294 11.505240 12.136653 7.887248 9.074459 20 C 3.980050 7.583432 9.425497 4.684663 5.985484 21 C 4.700577 8.667199 10.764128 5.997312 6.957309 22 C 6.075184 9.887782 11.541246 6.875769 7.859538 23 C 6.759743 10.151651 11.114075 6.677720 7.912885 24 C 6.290351 9.249812 9.823162 5.530462 7.073619 25 C 4.973048 7.935985 8.908633 4.401225 6.062577 26 C 5.254621 2.376095 3.627787 2.357451 2.959190 27 C 6.423533 3.626557 2.351142 2.646960 3.573204 28 C 7.602385 4.082314 1.346221 4.033412 4.572803 29 C 7.848040 3.620392 2.355802 4.946215 5.047411 30 C 6.926011 2.346963 3.614025 4.796701 4.630446 31 C 5.593401 1.355755 4.073021 3.684327 3.624073 32 H 7.990433 6.877599 6.529607 4.707145 3.122692 33 H 6.731218 3.350279 4.847949 4.242455 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233338 35 H 2.858691 2.264888 6.244094 3.361105 4.106098 36 H 2.451174 7.213677 10.600532 6.002529 6.791757 37 H 4.426987 8.676880 11.295946 6.500961 7.200591 38 H 6.776863 10.749105 12.581784 7.894615 8.699206 39 H 7.115728 9.692975 9.660288 5.725935 7.413779 40 H 4.911155 7.321454 7.916514 3.567955 5.589975 41 H 6.561847 4.514926 2.593094 2.248156 3.693875 42 H 8.886860 4.508634 2.599507 5.991044 6.010131 43 H 7.367734 2.559751 4.514045 5.766747 5.367460 44 H 4.110095 2.312883 6.126609 3.364782 2.072522 45 H 3.472012 3.844031 6.735884 2.718549 2.046182 46 H 4.221923 4.646854 5.538509 2.603282 5.143156 47 H 3.518563 4.379710 6.626966 3.932862 5.938333 48 H 4.645931 3.475779 4.927471 3.337082 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425364 6.386688 0.000000 9 N 9.077142 11.152911 7.617036 0.000000 10 C 1.321581 1.358163 5.705322 9.840540 0.000000 11 C 2.203459 1.321926 5.619690 11.234675 2.086501 12 C 2.430143 3.594925 3.343250 9.958541 3.466440 13 C 3.268897 4.341826 2.936433 9.933076 4.233642 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704056 6.832741 3.156644 10.327857 6.706623 16 C 4.708184 6.396347 1.304223 8.880048 5.965760 17 C 5.992433 7.999193 2.304994 7.760226 7.312913 18 C 5.202770 7.317326 1.376159 6.856218 6.506596 19 C 8.147453 10.283066 6.471359 1.163318 8.997917 20 C 5.569536 7.799448 2.454855 5.389543 6.791084 21 C 6.456258 8.713638 3.724397 4.831520 7.641278 22 C 7.168996 9.423190 4.867728 3.508991 8.243059 23 C 7.100829 9.303287 5.075133 2.592301 8.073213 24 C 6.302525 8.450099 4.238818 3.509436 7.269132 25 C 5.486482 7.659415 2.858236 4.832346 6.587808 26 C 3.959624 4.231513 4.394710 11.254137 4.543523 27 C 4.289039 4.257690 5.157693 11.404001 4.594876 28 C 5.353857 4.782530 6.512633 12.713150 5.406153 29 C 6.054560 5.257290 7.186386 13.811068 6.099032 30 C 5.826260 5.231705 6.663279 13.696181 6.059645 31 C 4.848688 4.738749 5.331457 12.483466 5.332410 32 H 2.100572 2.150610 6.330390 9.538910 1.081648 33 H 3.230983 2.150299 6.102714 12.178277 3.146632 34 H 3.239359 4.986401 1.873634 8.084748 4.352698 35 H 5.084335 6.086396 3.317776 10.925054 6.119331 36 H 6.856157 8.890906 3.348953 7.721971 8.165995 37 H 6.818415 9.037475 4.065944 5.637458 8.033584 38 H 7.989320 10.229621 5.828168 3.489828 9.034564 39 H 6.575411 8.599304 4.881094 3.491046 7.413896 40 H 5.105336 7.156173 2.511318 5.648467 6.174067 41 H 4.074582 4.326778 4.903108 10.588663 4.388509 42 H 6.991913 5.963143 8.262729 14.809052 6.906851 43 H 6.631303 5.922540 7.425800 14.614669 6.844061 44 H 3.262281 3.968157 4.053134 10.891617 4.125010 45 H 2.526139 4.200784 2.744772 9.134472 3.761671 46 H 5.590171 6.851039 2.959533 9.580969 6.574126 47 H 6.616996 7.836557 3.473138 10.541926 7.684213 48 H 6.029482 6.810234 4.157809 11.271602 6.880566 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323883 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162054 4.732507 4.781470 3.914705 4.691980 18 C 6.617664 4.331330 4.226764 3.662041 4.345549 19 C 10.276570 8.882833 8.851084 8.889264 9.228548 20 C 7.318152 5.298786 5.225767 4.916220 5.464050 21 C 8.292590 6.322796 6.462322 6.129746 6.764066 22 C 9.163268 7.398770 7.523044 7.323997 7.872313 23 C 9.165349 7.597203 7.555395 7.514813 7.903345 24 C 8.293562 6.771879 6.533119 6.569728 6.831554 25 C 7.327764 5.581743 5.284430 5.209910 5.523929 26 C 3.187209 2.502791 1.520213 2.534748 3.001527 27 C 3.555852 3.558566 2.529320 3.631780 3.688247 28 C 4.184577 4.691412 3.804238 4.784251 4.697958 29 C 4.495118 5.048624 4.346950 5.135720 5.138528 30 C 4.203080 4.366668 3.844396 4.425731 4.666687 31 C 3.554321 3.092159 2.557096 3.118721 3.625422 32 H 3.131094 4.453658 5.157683 6.595072 7.551898 33 H 1.080665 2.847931 3.525232 4.801866 5.820933 34 H 4.360267 2.662464 1.921359 2.473356 3.050394 35 H 4.864633 2.745433 2.170177 1.093068 2.158276 36 H 8.080593 5.685869 5.840308 4.953289 5.697772 37 H 8.532670 6.468055 6.753801 6.299240 7.052736 38 H 9.994892 8.253513 8.483008 8.258008 8.858137 39 H 8.549745 7.241468 6.880624 7.045290 7.165103 40 H 6.793945 5.116288 4.578748 4.582249 4.736429 41 H 3.860264 3.802172 2.722792 3.875182 3.838264 42 H 5.319205 6.093755 5.431267 6.189509 6.109921 43 H 4.867442 5.049419 4.694512 5.099546 5.380120 44 H 2.728890 1.090528 2.193459 2.812006 4.226499 45 H 3.310097 1.091126 2.181744 2.752675 4.187708 46 H 5.986652 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716843 1.403169 22 C 5.971915 4.410206 3.771789 2.451260 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202886 6.705507 27 C 4.868909 7.214645 6.516518 10.420477 7.309295 28 C 6.129234 8.515844 7.875813 11.752682 8.693909 29 C 6.577102 8.976994 8.524247 12.810471 9.495459 30 C 5.864676 8.201588 7.933836 12.642359 9.045035 31 C 4.513857 6.829843 6.574512 11.406907 7.713147 32 H 6.755925 7.922116 7.025827 8.792056 7.098690 33 H 5.677230 7.564810 7.155649 11.189725 8.006910 34 H 2.414119 4.133192 3.109912 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163160 38 H 6.862470 5.077763 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026800 2.681295 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648545 6.840815 42 H 7.644917 10.048518 9.604234 13.825682 10.568112 43 H 6.509879 8.765171 8.638858 13.542564 9.826035 44 H 3.360274 5.081045 4.953766 9.799819 6.063673 45 H 2.558333 3.871803 3.485470 8.044572 4.414996 46 H 2.756292 4.798086 4.169254 8.518664 5.050782 47 H 2.703063 4.532834 4.421248 9.433388 5.597162 48 H 3.435157 5.726933 5.397136 10.189872 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968319 9.000099 8.949855 7.850087 6.650117 27 C 8.627754 9.521524 9.269804 8.058636 6.990207 28 C 10.014054 10.905867 10.628788 9.396875 8.355500 29 C 10.780573 11.773515 11.623184 10.445100 9.320354 30 C 10.267469 11.363729 11.377371 10.291973 9.074164 31 C 8.911810 10.034684 10.111073 9.076991 7.824278 32 H 7.857754 8.288995 8.012302 7.262504 6.775592 33 H 9.011317 9.968472 10.027290 9.136146 8.088007 34 H 5.030853 5.921356 5.768619 4.661692 3.471561 35 H 6.797869 8.064044 8.383722 7.524545 6.151345 36 H 2.940017 4.261491 5.278811 5.290276 4.290414 37 H 1.085446 2.135551 3.391005 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175355 8.952805 8.569354 7.307108 6.342387 42 H 11.859163 12.839660 12.659855 11.461977 10.360766 43 H 11.003047 12.152183 12.248666 11.208360 9.956994 44 H 7.009282 8.164474 8.485029 7.726631 6.497984 45 H 5.333820 6.431477 6.739755 6.042061 4.861268 46 H 6.415248 7.394215 7.256329 6.089873 4.862526 47 H 6.811408 7.960728 8.092715 7.110436 5.798618 48 H 7.818391 8.910810 8.889418 7.764967 6.488757 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510040 5.415704 6.192612 6.978580 7.052529 33 H 3.027598 3.504087 3.871752 3.856789 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271860 8.290301 9.587221 10.018907 9.199187 37 H 8.272507 9.073960 10.447297 11.099698 10.461642 38 H 9.975715 10.540557 11.925870 12.764771 12.310684 39 H 8.076076 8.098259 9.380640 10.521387 10.511071 40 H 5.840833 6.068430 7.411612 8.423077 8.265738 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906599 4.958905 4.029715 45 H 3.453155 4.465323 5.684107 6.108457 5.413438 46 H 3.330103 3.685630 4.786429 5.491664 5.258168 47 H 4.009353 4.749057 5.679859 6.002815 5.434000 48 H 2.665141 3.207538 3.967089 4.283919 3.886528 31 32 33 34 35 31 C 0.000000 32 H 6.367521 0.000000 33 H 2.967401 4.162700 0.000000 34 H 4.428419 4.980526 4.932071 0.000000 35 H 2.821925 7.100082 4.716078 3.479358 0.000000 36 H 7.828976 8.726820 8.489373 5.173017 5.219205 37 H 9.082149 8.318467 9.186223 5.559782 6.815247 38 H 10.966876 9.037736 10.805005 6.943639 8.936749 39 H 9.374889 7.315568 9.416661 4.961791 8.060792 40 H 7.074118 6.428880 7.512055 2.703576 5.604222 41 H 3.371227 5.059712 4.087933 3.175956 4.531262 42 H 3.392060 7.736286 4.618902 6.934167 6.071241 43 H 2.137743 7.857270 3.943009 6.552919 4.572524 44 H 2.796419 5.163136 2.685935 3.641472 2.566123 45 H 4.096026 4.612435 3.793751 2.552436 3.055006 46 H 4.260369 7.308496 6.156617 2.616860 3.063773 47 H 4.433685 8.528815 6.746334 3.864070 2.517577 48 H 3.080084 7.765534 5.621135 3.718299 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324864 0.000000 38 H 4.727032 2.462671 0.000000 39 H 6.304077 4.963808 4.307660 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732886 9.992858 7.244892 5.378713 42 H 11.087039 12.184225 13.835389 11.496060 9.443879 43 H 9.714280 11.113984 13.068410 11.479262 9.188693 44 H 5.967056 7.011950 8.965522 8.253116 6.074402 45 H 4.770649 5.427640 7.243611 6.626992 4.574441 46 H 5.814307 6.861338 8.425341 6.309388 3.968386 47 H 5.432829 7.012113 8.900823 7.515795 5.117387 48 H 6.732152 8.111851 9.907824 8.018697 5.635107 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955473 4.508710 0.000000 45 H 4.539959 7.164073 6.067121 1.773242 0.000000 46 H 3.523944 6.455648 6.093237 4.759041 4.400001 47 H 4.917063 6.926136 6.014923 4.912516 4.844431 48 H 3.562902 5.188873 4.586885 4.420660 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969763195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425728973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.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 3.33D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2280 2081. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000171 -0.000003057 -0.000001845 2 9 -0.000000508 -0.000001540 -0.000000988 3 9 0.000002191 0.000002694 0.000001281 4 8 0.000000625 0.000000872 0.000000191 5 7 -0.000002194 0.000000763 0.000000759 6 7 -0.000002050 0.000001282 0.000001341 7 7 -0.000002767 0.000002034 0.000001853 8 7 0.000000373 -0.000000940 -0.000000694 9 7 0.000000057 0.000001893 0.000001151 10 6 -0.000002760 0.000002452 0.000002069 11 6 -0.000002356 0.000001234 0.000001358 12 6 -0.000001438 -0.000000496 0.000000013 13 6 0.000000209 -0.000000094 -0.000000116 14 6 0.000000741 -0.000001332 -0.000000938 15 6 0.000002302 -0.000001028 -0.000001079 16 6 0.000000322 -0.000001659 -0.000001193 17 6 -0.000000452 -0.000002550 -0.000001638 18 6 -0.000000013 -0.000001406 -0.000000790 19 6 0.000000151 0.000001311 0.000000873 20 6 0.000000010 -0.000000718 -0.000000400 21 6 -0.000000736 -0.000001083 -0.000000644 22 6 -0.000000581 -0.000000512 -0.000000192 23 6 -0.000000027 0.000000653 0.000000446 24 6 0.000000766 0.000001043 0.000000528 25 6 0.000000764 0.000000345 0.000000078 26 6 0.000000560 0.000000205 0.000000106 27 6 0.000001292 0.000001280 0.000000533 28 6 0.000001315 0.000001678 0.000000871 29 6 0.000001185 0.000000923 0.000000357 30 6 0.000000545 -0.000000179 -0.000000220 31 6 0.000000063 -0.000000417 -0.000000369 32 1 -0.000003016 0.000003038 0.000002501 33 1 -0.000002287 0.000000735 0.000000924 34 1 0.000000567 0.000000381 0.000000279 35 1 0.000000342 -0.000001977 -0.000001328 36 1 -0.000000653 -0.000003194 -0.000001910 37 1 -0.000001312 -0.000001932 -0.000000998 38 1 -0.000001253 -0.000000757 -0.000000249 39 1 0.000001353 0.000001876 0.000000952 40 1 0.000001310 0.000000694 0.000000153 41 1 0.000001465 0.000001872 0.000000938 42 1 0.000001375 0.000001221 0.000000547 43 1 0.000000163 -0.000000754 -0.000000507 44 1 -0.000001830 -0.000001018 -0.000000318 45 1 -0.000001700 -0.000000584 -0.000000017 46 1 0.000002726 -0.000000413 -0.000000795 47 1 0.000002727 -0.000001923 -0.000001763 48 1 0.000002609 -0.000000917 -0.000001113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003194 RMS 0.000001352 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 0.000000047 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= -8.09D-11 DEPred=-9.89D-12 R= 8.18D+00 Trust test= 8.18D+00 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-3.24492306D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976480D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 -0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 -0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 -0.00000 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D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.022125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983393 6.705351 2 9 0 -2.015820 10.796386 2.824369 3 9 0 2.461921 9.478500 0.052750 4 8 0 1.049063 8.394232 4.505522 5 7 0 1.083581 11.158343 5.096596 6 7 0 2.107078 10.873411 5.928115 7 7 0 2.704420 12.485606 4.456995 8 7 0 -0.529294 7.361546 6.476198 9 7 0 3.815243 4.266424 11.913516 10 6 0 3.051368 11.696196 5.506313 11 6 0 1.457777 12.111897 4.225239 12 6 0 -0.144641 10.403713 5.144057 13 6 0 -0.084435 9.167517 4.203926 14 6 0 -1.387741 8.321467 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201485 7.296354 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738412 11.211702 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089772 6.418182 10.052229 22 6 0 0.857431 5.854169 10.892029 23 6 0 2.034938 5.317650 10.349718 24 6 0 2.252408 5.352669 8.964998 25 6 0 1.295650 5.915980 8.134338 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202558 9.324516 2.032184 28 6 0 1.349019 9.801978 0.737675 29 6 0 0.392156 10.601096 0.127937 30 6 0 -0.751291 10.927087 0.851524 31 6 0 -0.895472 10.448476 2.144773 32 1 0 4.023669 11.731608 5.978899 33 1 0 0.798729 12.498505 3.461023 34 1 0 0.851650 7.943409 5.351502 35 1 0 -2.242823 8.955945 4.124740 36 1 0 -2.739597 7.103867 8.978926 37 1 0 -0.985775 6.852613 10.484251 38 1 0 0.697624 5.833809 11.965115 39 1 0 3.164662 4.936639 8.549746 40 1 0 1.455238 5.938322 7.061680 41 1 0 1.971926 8.707471 2.479591 42 1 0 0.541105 10.957480 -0.885612 43 1 0 -1.532113 11.548535 0.425907 44 1 0 -0.974364 11.057406 4.872955 45 1 0 -0.277739 10.078346 6.177003 46 1 0 -0.497669 6.482883 3.650289 47 1 0 -2.273076 6.493707 3.600656 48 1 0 -1.346258 7.412245 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413712 3.860093 5.492001 2.826812 0.000000 6 N 5.915558 5.161150 6.049099 3.047867 1.349132 7 N 7.603649 5.272533 5.338433 4.413831 2.190396 8 N 2.553814 5.229124 7.395237 2.727859 4.349751 9 N 9.344982 12.619599 13.025935 8.920141 10.071292 10 C 7.196434 5.803350 5.916668 3.989207 2.080706 11 C 6.559592 3.969746 5.035151 3.750552 1.344824 12 C 4.052613 3.006070 5.794100 2.422946 1.442306 13 C 4.016749 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744745 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199873 7.172932 2.922787 4.249579 17 C 1.715008 6.301592 9.520812 4.941143 5.873333 18 C 2.541795 6.309951 8.755333 4.027016 5.291366 19 C 8.184294 11.505244 12.136646 7.887247 9.074480 20 C 3.980050 7.583434 9.425495 4.684663 5.985499 21 C 4.700578 8.667197 10.764119 5.997306 6.957312 22 C 6.075185 9.887782 11.541236 6.875763 7.859545 23 C 6.759742 10.151654 11.114069 6.677720 7.912905 24 C 6.290350 9.249819 9.823163 5.530467 7.073651 25 C 4.973047 7.935992 8.908636 4.401232 6.062608 26 C 5.254620 2.376096 3.627787 2.357450 2.959180 27 C 6.423534 3.626557 2.351142 2.646958 3.573191 28 C 7.602387 4.082313 1.346221 4.033409 4.572786 29 C 7.848042 3.620391 2.355802 4.946214 5.047392 30 C 6.926012 2.346963 3.614024 4.796700 4.630429 31 C 5.593400 1.355755 4.073021 3.684327 3.624061 32 H 7.990449 6.877582 6.529532 4.707144 3.122693 33 H 6.731195 3.350257 4.847985 4.242487 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233352 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213676 10.600532 6.002527 6.791756 37 H 4.426989 8.676874 11.295933 6.500950 7.200582 38 H 6.776864 10.749102 12.581771 7.894606 8.699206 39 H 7.115727 9.692985 9.660294 5.725946 7.413820 40 H 4.911152 7.321464 7.916525 3.567971 5.590018 41 H 6.561848 4.514926 2.593094 2.248153 3.693865 42 H 8.886863 4.508634 2.599507 5.991042 6.010111 43 H 7.367734 2.559750 4.514045 5.766746 5.367443 44 H 4.110074 2.312891 6.126612 3.364782 2.072521 45 H 3.472011 3.844043 6.735876 2.718546 2.046183 46 H 4.221930 4.646853 5.538518 2.603279 5.143159 47 H 3.518574 4.379709 6.626977 3.932860 5.938334 48 H 4.645936 3.475776 4.927483 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425386 6.386711 0.000000 9 N 9.077175 11.152963 7.617035 0.000000 10 C 1.321581 1.358163 5.705349 9.840593 0.000000 11 C 2.203459 1.321926 5.619707 11.234709 2.086501 12 C 2.430144 3.594924 3.343252 9.958542 3.466441 13 C 3.268888 4.341828 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690470 15 C 5.704050 6.832742 3.156641 10.327851 6.706619 16 C 4.708197 6.396355 1.304223 8.880047 5.965774 17 C 5.992453 7.999200 2.304994 7.760226 7.312933 18 C 5.202795 7.317347 1.376159 6.856218 6.506624 19 C 8.147486 10.283115 6.471358 1.163318 8.997968 20 C 5.569566 7.799479 2.454855 5.389542 6.791121 21 C 6.456278 8.713655 3.724395 4.831521 7.641305 22 C 7.169020 9.423216 4.867727 3.508992 8.243093 23 C 7.100863 9.303332 5.075132 2.592301 8.073262 24 C 6.302568 8.450159 4.238818 3.509436 7.269193 25 C 5.486525 7.659470 2.858236 4.832346 6.587865 26 C 3.959598 4.231500 4.394711 11.254135 4.543498 27 C 4.288999 4.257675 5.157694 11.403996 4.594838 28 C 5.353811 4.782501 6.512634 12.713144 5.406103 29 C 6.054518 5.257251 7.186388 13.811063 6.098982 30 C 5.826229 5.231668 6.663281 13.696179 6.059604 31 C 4.848665 4.738723 5.331459 12.483466 5.332382 32 H 2.100572 2.150609 6.330421 9.538978 1.081648 33 H 3.230984 2.150299 6.102726 12.178306 3.146632 34 H 3.239365 4.986427 1.873636 8.084746 4.352715 35 H 5.084337 6.086388 3.317776 10.925054 6.119328 36 H 6.856177 8.890911 3.348953 7.721970 8.166015 37 H 6.818426 9.037476 4.065942 5.637459 8.033598 38 H 7.989337 10.229638 5.828167 3.489829 9.034590 39 H 6.575460 8.599380 4.881095 3.491045 7.413968 40 H 5.105386 7.156240 2.511319 5.648467 6.174132 41 H 4.074540 4.326775 4.903109 10.588656 4.388475 42 H 6.991868 5.963100 8.262732 14.809047 6.906795 43 H 6.631275 5.922499 7.425802 14.614668 6.844021 44 H 3.262285 3.968152 4.053129 10.891615 4.125010 45 H 2.526148 4.200786 2.744777 9.134468 3.761677 46 H 5.590164 6.851047 2.959529 9.580961 6.574125 47 H 6.616995 7.836558 3.473134 10.541919 7.684212 48 H 6.029469 6.810228 4.157806 11.271595 6.880554 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323890 1.554237 0.000000 14 C 4.741923 2.545060 1.562886 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953081 2.505770 1.501871 2.481056 17 C 7.162050 4.732499 4.781467 3.914705 4.691984 18 C 6.617674 4.331328 4.226763 3.662040 4.345549 19 C 10.276602 8.882834 8.851083 8.889262 9.228542 20 C 7.318170 5.298785 5.225766 4.916220 5.464048 21 C 8.292594 6.322786 6.462316 6.129744 6.764066 22 C 9.163279 7.398762 7.523039 7.323995 7.872312 23 C 9.165378 7.597204 7.555394 7.514811 7.903340 24 C 8.293607 6.771888 6.533123 6.569727 6.831546 25 C 7.327805 5.581753 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555858 3.558562 2.529320 3.631784 3.688253 28 C 4.184573 4.691408 3.804238 4.784255 4.697966 29 C 4.495103 5.048621 4.346950 5.135724 5.138535 30 C 4.203060 4.366668 3.844397 4.425734 4.666690 31 C 3.554306 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157675 6.595073 7.551891 33 H 1.080665 2.847929 3.525247 4.801867 5.820943 34 H 4.360292 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080585 5.685860 5.840305 4.953290 5.697777 37 H 8.532658 6.468036 6.753790 6.299237 7.052738 38 H 9.994894 8.253500 8.483000 8.258005 8.858137 39 H 8.549803 7.241484 6.880632 7.045290 7.165093 40 H 6.794000 5.116308 4.578760 4.582250 4.736418 41 H 3.860279 3.802167 2.722791 3.875185 3.838270 42 H 5.319189 6.093752 5.431267 6.189513 6.109928 43 H 4.867417 5.049420 4.694513 5.099549 5.380123 44 H 2.728882 1.090528 2.193458 2.811999 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986664 4.210568 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451290 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420473 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976995 8.524248 12.810468 9.495459 30 C 5.864678 8.201588 7.933837 12.642358 9.045035 31 C 4.513858 6.829842 6.574512 11.406907 7.713147 32 H 6.755942 7.922145 7.025863 8.792122 7.098738 33 H 5.677229 7.564796 7.155651 11.189752 8.006921 34 H 2.414120 4.133192 3.109912 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824490 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077765 4.648322 2.672958 3.409025 39 H 6.175169 5.882378 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648539 6.840813 42 H 7.644920 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765171 8.638859 13.542563 9.826035 44 H 3.360263 5.081027 4.953755 9.799815 6.063665 45 H 2.558338 3.871799 3.485469 8.044568 4.414994 46 H 2.756293 4.798091 4.169255 8.518657 5.050779 47 H 2.703064 4.532841 4.421249 9.433381 5.597160 48 H 3.435157 5.726937 5.397136 10.189866 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850092 6.650122 27 C 8.627747 9.521516 9.269800 8.058638 6.990212 28 C 10.014046 10.905859 10.628784 9.396877 8.355504 29 C 10.780566 11.773508 11.623182 10.445103 9.320358 30 C 10.267464 11.363725 11.377370 10.291977 9.074169 31 C 8.911806 10.034680 10.111073 9.076996 7.824284 32 H 7.857794 8.289042 8.012364 7.262576 6.775658 33 H 9.011313 9.968475 10.027314 9.136186 8.088043 34 H 5.030848 5.921351 5.768617 4.661696 3.471567 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175346 8.952795 8.569350 7.307110 6.342391 42 H 11.859157 12.839653 12.659852 11.461979 10.360770 43 H 11.003043 12.152179 12.248666 11.208364 9.956999 44 H 7.009264 8.164460 8.485025 7.726635 6.497988 45 H 5.333808 6.431466 6.739752 6.042067 4.861276 46 H 6.415248 7.394213 7.256323 6.089864 4.862517 47 H 6.811411 7.960729 8.092709 7.110425 5.798608 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510010 5.415655 6.192548 6.978517 7.052480 33 H 3.027616 3.504121 3.871782 3.856802 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062022 4.101708 36 H 7.271858 8.290300 9.587221 10.018907 9.199187 37 H 8.272497 9.073948 10.447285 11.099688 10.461633 38 H 9.975706 10.540546 11.925858 12.764762 12.310676 39 H 8.076084 8.098266 9.380646 10.521394 10.511078 40 H 5.840843 6.068441 7.411623 8.423087 8.265747 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958911 4.029722 45 H 3.453155 4.465318 5.684101 6.108456 5.413441 46 H 3.330104 3.685636 4.786436 5.491670 5.258171 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207546 3.967098 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367487 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980540 4.932100 0.000000 35 H 2.821927 7.100080 4.716067 3.479359 0.000000 36 H 7.828975 8.726851 8.489353 5.173016 5.219205 37 H 9.082141 8.318493 9.186201 5.559773 6.815245 38 H 10.966869 9.037776 10.804998 6.943631 8.936747 39 H 9.374897 7.315651 9.416716 4.961799 8.060793 40 H 7.074128 6.428952 7.512106 2.703590 5.604223 41 H 3.371227 5.059665 4.087975 3.175953 4.531265 42 H 3.392061 7.736216 4.618914 6.934166 6.071246 43 H 2.137743 7.857223 3.942994 6.552919 4.572526 44 H 2.796426 5.163138 2.685922 3.641471 2.566116 45 H 4.096031 4.612443 3.793745 2.552435 3.055016 46 H 4.260370 7.308491 6.156637 2.616855 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765517 5.621147 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727035 2.462672 0.000000 39 H 6.304074 4.963808 4.307660 0.000000 40 H 4.757202 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732873 9.992845 7.244899 5.378725 42 H 11.087040 12.184215 13.835378 11.496066 9.443888 43 H 9.714280 11.113976 13.068403 11.479269 9.188702 44 H 5.967036 7.011923 8.965503 8.253127 6.074414 45 H 4.770644 5.427620 7.243595 6.627004 4.574457 46 H 5.814313 6.861340 8.425341 6.309375 3.968372 47 H 5.432838 7.012122 8.900827 7.515780 5.117369 48 H 6.732157 8.111853 9.907823 8.018688 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523950 6.455654 6.093238 4.759035 4.400002 47 H 4.917070 6.926145 6.014927 4.912509 4.844438 48 H 3.562910 5.188881 4.586887 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970335331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426300747 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.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 3.33D-15 for 3277. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1346 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 40. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2429 95. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000231 -0.000003010 -0.000001934 2 9 -0.000000484 -0.000001574 -0.000000812 3 9 0.000002061 0.000002706 0.000001358 4 8 0.000000649 0.000000647 0.000000530 5 7 -0.000001965 0.000000554 0.000000962 6 7 -0.000002413 0.000001541 0.000001397 7 7 -0.000002808 0.000002226 0.000002173 8 7 0.000000547 -0.000000871 -0.000000655 9 7 0.000000137 0.000001873 0.000001222 10 6 -0.000002640 0.000002271 0.000001783 11 6 -0.000002306 0.000001152 0.000001023 12 6 -0.000001431 -0.000000226 0.000000079 13 6 0.000000079 -0.000000211 -0.000000106 14 6 0.000000787 -0.000001242 -0.000000998 15 6 0.000002300 -0.000001205 -0.000001251 16 6 0.000000356 -0.000001570 -0.000001057 17 6 -0.000000324 -0.000002595 -0.000001541 18 6 -0.000000026 -0.000001428 -0.000000984 19 6 0.000000020 0.000001324 0.000000799 20 6 0.000000021 -0.000000721 -0.000000516 21 6 -0.000000701 -0.000001149 -0.000000493 22 6 -0.000000809 -0.000000394 -0.000000132 23 6 0.000000154 0.000000603 0.000000349 24 6 0.000000800 0.000001043 0.000000510 25 6 0.000000769 0.000000388 0.000000087 26 6 0.000000462 0.000000226 -0.000000027 27 6 0.000001113 0.000001320 0.000000647 28 6 0.000001651 0.000001611 0.000000647 29 6 0.000001087 0.000000937 0.000000411 30 6 0.000000415 -0.000000144 -0.000000180 31 6 0.000000250 -0.000000544 -0.000000350 32 1 -0.000003023 0.000003024 0.000002562 33 1 -0.000002310 0.000000720 0.000000877 34 1 0.000000524 0.000000530 0.000000100 35 1 0.000000374 -0.000001941 -0.000001334 36 1 -0.000000752 -0.000003177 -0.000001916 37 1 -0.000001313 -0.000001964 -0.000000996 38 1 -0.000001263 -0.000000774 -0.000000243 39 1 0.000001363 0.000001892 0.000000933 40 1 0.000001325 0.000000674 0.000000201 41 1 0.000001466 0.000001887 0.000000908 42 1 0.000001401 0.000001228 0.000000488 43 1 0.000000187 -0.000000747 -0.000000518 44 1 -0.000001828 -0.000001000 -0.000000274 45 1 -0.000001715 -0.000000696 -0.000000115 46 1 0.000002705 -0.000000400 -0.000000783 47 1 0.000002737 -0.000001878 -0.000001744 48 1 0.000002603 -0.000000915 -0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003177 RMS 0.000001353 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 0.000000043 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= 3.96D-11 DEPred=-1.02D-11 R=-3.87D+00 Trust test=-3.87D+00 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.33168525D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -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 0.000094 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.983009D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995621 7.983387 6.705346 2 9 0 -2.015821 10.796392 2.824373 3 9 0 2.461905 9.478491 0.052737 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083587 11.158336 5.096602 6 7 0 2.107068 10.873407 5.928142 7 7 0 2.704444 12.485584 4.457015 8 7 0 -0.529292 7.361552 6.476196 9 7 0 3.815248 4.266438 11.913518 10 6 0 3.051370 11.696182 5.506346 11 6 0 1.457803 12.111879 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387742 8.321469 4.371862 15 6 0 -1.376299 7.099208 3.446650 16 6 0 -1.519538 7.873713 5.799363 17 6 0 -2.201485 7.296349 8.061288 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016503 4.738424 11.211703 20 6 0 0.111994 6.451377 8.664037 21 6 0 -0.089776 6.418175 10.052226 22 6 0 0.857427 5.854164 10.892027 23 6 0 2.034942 5.317659 10.349718 24 6 0 2.252418 5.352690 8.964999 25 6 0 1.295659 5.915997 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202550 9.324513 2.032176 28 6 0 1.349007 9.801973 0.737666 29 6 0 0.392143 10.601094 0.127930 30 6 0 -0.751300 10.927088 0.851522 31 6 0 -0.895476 10.448478 2.144772 32 1 0 4.023664 11.731593 5.978948 33 1 0 0.798770 12.498482 3.461009 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955948 4.124739 36 1 0 -2.739599 7.103858 8.978920 37 1 0 -0.985785 6.852594 10.484247 38 1 0 0.697615 5.833795 11.965112 39 1 0 3.164678 4.936670 8.549748 40 1 0 1.455252 5.938347 7.061681 41 1 0 1.971919 8.707467 2.479581 42 1 0 0.541090 10.957475 -0.885619 43 1 0 -1.532122 11.548538 0.425907 44 1 0 -0.974359 11.057414 4.872948 45 1 0 -0.277747 10.078348 6.176999 46 1 0 -0.497673 6.482884 3.650285 47 1 0 -2.273080 6.493711 3.600654 48 1 0 -1.346262 7.412248 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622499 4.241475 4.795728 0.000000 5 N 5.413714 3.860098 5.492014 2.826805 0.000000 6 N 5.915547 5.161155 6.049140 3.047873 1.349132 7 N 7.603651 5.272551 5.338455 4.413817 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349739 9 N 9.344982 12.619596 13.025942 8.920142 10.071275 10 C 7.196426 5.803363 5.916711 3.989204 2.080706 11 C 6.559601 3.969761 5.035151 3.750534 1.344824 12 C 4.052618 3.006065 5.794104 2.422946 1.442306 13 C 4.016751 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744740 3.803339 5.649022 2.946299 5.024929 16 C 1.735412 4.199871 7.172930 2.922786 4.249574 17 C 1.715008 6.301591 9.520812 4.941144 5.873331 18 C 2.541795 6.309949 8.755334 4.027016 5.291357 19 C 8.184294 11.505240 12.136653 7.887248 9.074464 20 C 3.980050 7.583431 9.425497 4.684663 5.985487 21 C 4.700577 8.667197 10.764126 5.997310 6.957307 22 C 6.075184 9.887781 11.541244 6.875767 7.859538 23 C 6.759743 10.151651 11.114074 6.677720 7.912890 24 C 6.290350 9.249813 9.823164 5.530464 7.073627 25 C 4.973048 7.935987 8.908635 4.401227 6.062585 26 C 5.254620 2.376095 3.627787 2.357451 2.959187 27 C 6.423533 3.626557 2.351142 2.646960 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848040 3.620392 2.355802 4.946215 5.047406 30 C 6.926010 2.346963 3.614025 4.796701 4.630442 31 C 5.593399 1.355755 4.073021 3.684327 3.624071 32 H 7.990436 6.877595 6.529590 4.707144 3.122692 33 H 6.731212 3.350274 4.847957 4.242463 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233341 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213675 10.600532 6.002528 6.791755 37 H 4.426988 8.676876 11.295942 6.500957 7.200586 38 H 6.776863 10.749103 12.581781 7.894612 8.699204 39 H 7.115728 9.692978 9.660292 5.725939 7.413790 40 H 4.911154 7.321456 7.916519 3.567960 5.589987 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886860 4.508634 2.599507 5.991044 6.010127 43 H 7.367733 2.559751 4.514045 5.766747 5.367456 44 H 4.110089 2.312884 6.126609 3.364782 2.072522 45 H 3.472010 3.844032 6.735882 2.718548 2.046182 46 H 4.221925 4.646854 5.538512 2.603281 5.143157 47 H 3.518567 4.379710 6.626969 3.932861 5.938333 48 H 4.645933 3.475779 4.927474 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425369 6.386693 0.000000 9 N 9.077150 11.152922 7.617035 0.000000 10 C 1.321581 1.358163 5.705328 9.840552 0.000000 11 C 2.203459 1.321926 5.619694 11.234683 2.086501 12 C 2.430143 3.594925 3.343250 9.958541 3.466440 13 C 3.268895 4.341827 2.936433 9.933075 4.233641 14 C 4.598705 5.838928 2.467103 10.019528 5.690470 15 C 5.704054 6.832741 3.156643 10.327856 6.706622 16 C 4.708186 6.396349 1.304223 8.880048 5.965763 17 C 5.992436 7.999193 2.304994 7.760226 7.312917 18 C 5.202775 7.317330 1.376160 6.856218 6.506602 19 C 8.147460 10.283077 6.471359 1.163318 8.997928 20 C 5.569542 7.799454 2.454855 5.389543 6.791091 21 C 6.456260 8.713639 3.724396 4.831521 7.641282 22 C 7.169000 9.423194 4.867727 3.508992 8.243065 23 C 7.100836 9.303297 5.075133 2.592301 8.073224 24 C 6.302535 8.450114 4.238818 3.509436 7.269147 25 C 5.486493 7.659429 2.858236 4.832346 6.587822 26 C 3.959618 4.231511 4.394710 11.254137 4.543517 27 C 4.289030 4.257687 5.157694 11.404000 4.594867 28 C 5.353846 4.782524 6.512634 12.713149 5.406142 29 C 6.054550 5.257282 7.186386 13.811067 6.099021 30 C 5.826253 5.231698 6.663279 13.696181 6.059636 31 C 4.848682 4.738744 5.331457 12.483466 5.332404 32 H 2.100572 2.150610 6.330397 9.538925 1.081648 33 H 3.230984 2.150300 6.102717 12.178283 3.146632 34 H 3.239360 4.986407 1.873634 8.084748 4.352702 35 H 5.084336 6.086394 3.317776 10.925054 6.119330 36 H 6.856160 8.890905 3.348953 7.721971 8.165998 37 H 6.818414 9.037471 4.065943 5.637458 8.033583 38 H 7.989321 10.229622 5.828168 3.489828 9.034567 39 H 6.575424 8.599324 4.881094 3.491046 7.413915 40 H 5.105350 7.156191 2.511319 5.648467 6.174085 41 H 4.074572 4.326778 4.903109 10.588662 4.388501 42 H 6.991903 5.963134 8.262730 14.809051 6.906838 43 H 6.631297 5.922532 7.425801 14.614669 6.844052 44 H 3.262282 3.968156 4.053133 10.891617 4.125010 45 H 2.526142 4.200785 2.744773 9.134471 3.761672 46 H 5.590170 6.851041 2.959532 9.580967 6.574126 47 H 6.616996 7.836558 3.473137 10.541925 7.684213 48 H 6.029479 6.810233 4.157808 11.271600 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810784 3.913814 2.553485 1.532995 0.000000 16 C 5.413361 2.953081 2.505770 1.501871 2.481056 17 C 7.162052 4.732504 4.781469 3.914705 4.691981 18 C 6.617666 4.331329 4.226764 3.662040 4.345549 19 C 10.276577 8.882833 8.851084 8.889263 9.228546 20 C 7.318156 5.298786 5.225766 4.916220 5.464049 21 C 8.292589 6.322793 6.462320 6.129746 6.764066 22 C 9.163268 7.398767 7.523042 7.323997 7.872313 23 C 9.165355 7.597203 7.555395 7.514812 7.903344 24 C 8.293574 6.771882 6.533120 6.569728 6.831551 25 C 7.327775 5.581746 5.284432 5.209910 5.523927 26 C 3.187209 2.502791 1.520213 2.534748 3.001528 27 C 3.555854 3.558565 2.529320 3.631781 3.688249 28 C 4.184576 4.691411 3.804238 4.784252 4.697960 29 C 4.495115 5.048623 4.346950 5.135721 5.138530 30 C 4.203076 4.366668 3.844396 4.425732 4.666688 31 C 3.554318 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551896 33 H 1.080665 2.847931 3.525236 4.801866 5.820936 34 H 4.360273 2.662464 1.921360 2.473356 3.050393 35 H 4.864631 2.745433 2.170177 1.093068 2.158276 36 H 8.080589 5.685865 5.840307 4.953290 5.697774 37 H 8.532664 6.468048 6.753797 6.299239 7.052737 38 H 9.994890 8.253509 8.483005 8.258007 8.858137 39 H 8.549761 7.241473 6.880626 7.045291 7.165100 40 H 6.793960 5.116295 4.578752 4.582249 4.736426 41 H 3.860268 3.802171 2.722792 3.875183 3.838266 42 H 5.319201 6.093754 5.431267 6.189509 6.109923 43 H 4.867437 5.049419 4.694512 5.099547 5.380121 44 H 2.728888 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986655 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715872 10.202886 6.705507 27 C 4.868909 7.214644 6.516518 10.420477 7.309295 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577103 8.976993 8.524247 12.810471 9.495459 30 C 5.864676 8.201587 7.933836 12.642359 9.045035 31 C 4.513857 6.829842 6.574511 11.406907 7.713146 32 H 6.755928 7.922122 7.025834 8.792071 7.098700 33 H 5.677230 7.564806 7.155649 11.189731 8.006912 34 H 2.414119 4.133192 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110838 6.237091 9.648544 6.840816 42 H 7.644918 10.048518 9.604235 13.825682 10.568112 43 H 6.509879 8.765170 8.638858 13.542563 9.826034 44 H 3.360271 5.081040 4.953763 9.799818 6.063671 45 H 2.558333 3.871800 3.485469 8.044571 4.414995 46 H 2.756293 4.798088 4.169254 8.518662 5.050781 47 H 2.703064 4.532837 4.421248 9.433386 5.597161 48 H 3.435157 5.726935 5.397136 10.189870 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968317 9.000097 8.949855 7.850089 6.650119 27 C 8.627752 9.521522 9.269804 8.058637 6.990209 28 C 10.014052 10.905865 10.628788 9.396877 8.355502 29 C 10.780571 11.773513 11.623184 10.445102 9.320356 30 C 10.267467 11.363727 11.377371 10.291975 9.074166 31 C 8.911808 10.034683 10.111073 9.076992 7.824280 32 H 7.857760 8.289003 8.012315 7.262522 6.775608 33 H 9.011315 9.968472 10.027295 9.136156 8.088016 34 H 5.030851 5.921355 5.768618 4.661693 3.471563 35 H 6.797868 8.064044 8.383722 7.524546 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175353 8.952803 8.569354 7.307110 6.342390 42 H 11.859161 12.839658 12.659855 11.461978 10.360768 43 H 11.003045 12.152181 12.248666 11.208361 9.956996 44 H 7.009276 8.164470 8.485028 7.726633 6.497986 45 H 5.333816 6.431473 6.739754 6.042063 4.861271 46 H 6.415248 7.394214 7.256327 6.089870 4.862523 47 H 6.811410 7.960729 8.092714 7.110433 5.798615 48 H 7.818391 8.910810 8.889417 7.764965 6.488755 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510033 5.415693 6.192597 6.978566 7.052518 33 H 3.027603 3.504095 3.871759 3.856792 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271859 8.290301 9.587221 10.018906 9.199186 37 H 8.272504 9.073957 10.447293 11.099695 10.461638 38 H 9.975712 10.540554 11.925867 12.764768 12.310681 39 H 8.076079 8.098262 9.380643 10.521390 10.511074 40 H 5.840836 6.068434 7.411617 8.423081 8.265741 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906599 4.958906 4.029716 45 H 3.453155 4.465322 5.684106 6.108457 5.413438 46 H 3.330104 3.685632 4.786432 5.491667 5.258169 47 H 4.009353 4.749059 5.679861 6.002817 5.434001 48 H 2.665142 3.207540 3.967091 4.283921 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367513 0.000000 33 H 2.967401 4.162700 0.000000 34 H 4.428419 4.980529 4.932078 0.000000 35 H 2.821924 7.100081 4.716076 3.479358 0.000000 36 H 7.828975 8.726825 8.489367 5.173016 5.219205 37 H 9.082146 8.318469 9.186215 5.559779 6.815247 38 H 10.966873 9.037742 10.805001 6.943636 8.936748 39 H 9.374892 7.315589 9.416676 4.961794 8.060792 40 H 7.074122 6.428899 7.512069 2.703581 5.604222 41 H 3.371227 5.059701 4.087943 3.175956 4.531263 42 H 3.392060 7.736270 4.618905 6.934167 6.071241 43 H 2.137743 7.857260 3.943006 6.552919 4.572524 44 H 2.796420 5.163137 2.685932 3.641472 2.566121 45 H 4.096027 4.612437 3.793749 2.552436 3.055009 46 H 4.260370 7.308495 6.156623 2.616858 3.063773 47 H 4.433686 8.528814 6.746335 3.864069 2.517577 48 H 3.080085 7.765530 5.621139 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324867 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304076 4.963808 4.307661 0.000000 40 H 4.757205 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732883 9.992854 7.244896 5.378718 42 H 11.087038 12.184221 13.835386 11.496063 9.443883 43 H 9.714278 11.113981 13.068407 11.479264 9.188696 44 H 5.967050 7.011941 8.965517 8.253120 6.074406 45 H 4.770647 5.427633 7.243605 6.626996 4.574446 46 H 5.814309 6.861338 8.425341 6.309384 3.968382 47 H 5.432832 7.012116 8.900824 7.515791 5.117381 48 H 6.732153 8.111852 9.907824 8.018694 5.635104 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955474 4.508711 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523946 6.455650 6.093238 4.759039 4.400001 47 H 4.917065 6.926138 6.014924 4.912514 4.844433 48 H 3.562904 5.188875 4.586886 4.420659 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970217220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426182901 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000008 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 4.50D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1832. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3617 722. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000202 -0.000003038 -0.000001864 2 9 -0.000000506 -0.000001539 -0.000000985 3 9 0.000002179 0.000002696 0.000001288 4 8 0.000000620 0.000000858 0.000000233 5 7 -0.000002101 0.000000733 0.000000820 6 7 -0.000002166 0.000001317 0.000001306 7 7 -0.000002735 0.000002078 0.000001892 8 7 0.000000363 -0.000000940 -0.000000664 9 7 0.000000039 0.000001906 0.000001135 10 6 -0.000002738 0.000002424 0.000002033 11 6 -0.000002436 0.000001189 0.000001317 12 6 -0.000001406 -0.000000431 0.000000029 13 6 0.000000165 -0.000000101 -0.000000131 14 6 0.000000753 -0.000001315 -0.000000950 15 6 0.000002297 -0.000001061 -0.000001107 16 6 0.000000357 -0.000001668 -0.000001159 17 6 -0.000000398 -0.000002571 -0.000001619 18 6 0.000000023 -0.000001406 -0.000000831 19 6 0.000000307 0.000001210 0.000001018 20 6 0.000000012 -0.000000717 -0.000000423 21 6 -0.000000731 -0.000001086 -0.000000687 22 6 -0.000000732 -0.000000436 -0.000000137 23 6 -0.000000064 0.000000682 0.000000366 24 6 0.000000778 0.000001048 0.000000397 25 6 0.000000698 0.000000383 0.000000090 26 6 0.000000576 0.000000197 0.000000077 27 6 0.000001237 0.000001288 0.000000580 28 6 0.000001367 0.000001662 0.000000844 29 6 0.000001175 0.000000927 0.000000357 30 6 0.000000508 -0.000000170 -0.000000199 31 6 0.000000100 -0.000000445 -0.000000358 32 1 -0.000002998 0.000003034 0.000002518 33 1 -0.000002283 0.000000740 0.000000925 34 1 0.000000560 0.000000405 0.000000247 35 1 0.000000350 -0.000001979 -0.000001324 36 1 -0.000000678 -0.000003189 -0.000001908 37 1 -0.000001300 -0.000001941 -0.000000990 38 1 -0.000001237 -0.000000767 -0.000000224 39 1 0.000001376 0.000001862 0.000000960 40 1 0.000001319 0.000000681 0.000000178 41 1 0.000001464 0.000001875 0.000000932 42 1 0.000001380 0.000001224 0.000000533 43 1 0.000000165 -0.000000751 -0.000000514 44 1 -0.000001816 -0.000001028 -0.000000300 45 1 -0.000001698 -0.000000599 -0.000000042 46 1 0.000002721 -0.000000409 -0.000000793 47 1 0.000002728 -0.000001916 -0.000001760 48 1 0.000002607 -0.000000917 -0.000001105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003189 RMS 0.000001352 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 0.000000043 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= -4.09D-12 DEPred=-5.98D-12 R= 6.84D-01 Trust test= 6.84D-01 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-2.80531258D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976485D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 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2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 -0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 -0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 -0.00000 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0.00000 0.00000 0.00000 3.14020 D85 0.00686 -0.00000 0.00000 0.00000 0.00000 0.00686 D86 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D87 -3.11517 0.00000 0.00000 0.00000 0.00000 -3.11517 D88 0.01639 0.00000 0.00000 0.00000 0.00000 0.01639 D89 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D90 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D91 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D94 0.00359 0.00000 0.00000 0.00000 0.00000 0.00359 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13286 -0.00000 0.00000 -0.00000 -0.00000 -3.13286 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00490 0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.10343 0.00000 0.00000 0.00000 0.00000 -3.10343 D102 0.03222 0.00000 0.00000 0.00000 0.00000 0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000019 0.000004 NO Predicted change in Energy=-8.672023D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995619 7.983394 6.705351 2 9 0 -2.015820 10.796385 2.824369 3 9 0 2.461924 9.478504 0.052752 4 8 0 1.049063 8.394231 4.505522 5 7 0 1.083580 11.158343 5.096596 6 7 0 2.107080 10.873409 5.928112 7 7 0 2.704416 12.485610 4.456995 8 7 0 -0.529294 7.361544 6.476197 9 7 0 3.815242 4.266422 11.913516 10 6 0 3.051367 11.696197 5.506309 11 6 0 1.457773 12.111900 4.225241 12 6 0 -0.144641 10.403712 5.144058 13 6 0 -0.084434 9.167516 4.203926 14 6 0 -1.387740 8.321465 4.371864 15 6 0 -1.376295 7.099203 3.446652 16 6 0 -1.519538 7.873710 5.799365 17 6 0 -2.201484 7.296356 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016498 4.738411 11.211702 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089770 6.418187 10.052230 22 6 0 0.857433 5.854174 10.892030 23 6 0 2.034938 5.317649 10.349718 24 6 0 2.252404 5.352663 8.964998 25 6 0 1.295647 5.915974 8.134337 26 6 0 0.061841 9.644871 2.768035 27 6 0 1.202559 9.324517 2.032185 28 6 0 1.349021 9.801981 0.737677 29 6 0 0.392157 10.601099 0.127938 30 6 0 -0.751290 10.927087 0.851524 31 6 0 -0.895472 10.448475 2.144774 32 1 0 4.023670 11.731609 5.978893 33 1 0 0.798722 12.498510 3.461028 34 1 0 0.851651 7.943408 5.351502 35 1 0 -2.242822 8.955943 4.124739 36 1 0 -2.739596 7.103871 8.978927 37 1 0 -0.985770 6.852623 10.484252 38 1 0 0.697628 5.833818 11.965116 39 1 0 3.164656 4.936628 8.549745 40 1 0 1.455233 5.938312 7.061679 41 1 0 1.971928 8.707473 2.479592 42 1 0 0.541107 10.957483 -0.885610 43 1 0 -1.532113 11.548535 0.425907 44 1 0 -0.974365 11.057404 4.872956 45 1 0 -0.277738 10.078344 6.177004 46 1 0 -0.497668 6.482881 3.650289 47 1 0 -2.273074 6.493705 3.600654 48 1 0 -1.346255 7.412243 2.399758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413710 3.860092 5.491998 2.826813 0.000000 6 N 5.915557 5.161148 6.049093 3.047866 1.349132 7 N 7.603647 5.272531 5.338431 4.413834 2.190396 8 N 2.553814 5.229123 7.395238 2.727859 4.349752 9 N 9.344982 12.619599 13.025936 8.920142 10.071293 10 C 7.196433 5.803348 5.916662 3.989207 2.080706 11 C 6.559589 3.969744 5.035152 3.750555 1.344824 12 C 4.052610 3.006070 5.794099 2.422946 1.442306 13 C 4.016748 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985708 5.900286 2.441551 3.831519 15 C 3.744746 3.803338 5.649031 2.946297 5.024929 16 C 1.735412 4.199872 7.172933 2.922787 4.249579 17 C 1.715008 6.301590 9.520812 4.941143 5.873331 18 C 2.541795 6.309950 8.755334 4.027015 5.291365 19 C 8.184294 11.505243 12.136647 7.887248 9.074482 20 C 3.980050 7.583433 9.425496 4.684663 5.985499 21 C 4.700578 8.667194 10.764118 5.997304 6.957308 22 C 6.075185 9.887779 11.541235 6.875762 7.859543 23 C 6.759742 10.151653 11.114070 6.677720 7.912906 24 C 6.290349 9.249820 9.823166 5.530469 7.073655 25 C 4.973047 7.935993 8.908639 4.401235 6.062613 26 C 5.254619 2.376096 3.627787 2.357450 2.959179 27 C 6.423534 3.626557 2.351142 2.646958 3.573190 28 C 7.602387 4.082313 1.346221 4.033409 4.572784 29 C 7.848042 3.620391 2.355802 4.946214 5.047390 30 C 6.926010 2.346963 3.614024 4.796700 4.630428 31 C 5.593398 1.355755 4.073021 3.684327 3.624060 32 H 7.990448 6.877580 6.529523 4.707143 3.122693 33 H 6.731190 3.350255 4.847991 4.242492 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233353 35 H 2.858691 2.264888 6.244100 3.361105 4.106096 36 H 2.451175 7.213674 10.600532 6.002526 6.791753 37 H 4.426989 8.676869 11.295930 6.500947 7.200574 38 H 6.776864 10.749099 12.581768 7.894604 8.699201 39 H 7.115726 9.692988 9.660298 5.725949 7.413828 40 H 4.911152 7.321467 7.916530 3.567976 5.590027 41 H 6.561848 4.514926 2.593094 2.248153 3.693864 42 H 8.886862 4.508634 2.599507 5.991042 6.010109 43 H 7.367733 2.559750 4.514045 5.766746 5.367442 44 H 4.110069 2.312892 6.126612 3.364782 2.072521 45 H 3.472008 3.844044 6.735875 2.718545 2.046183 46 H 4.221931 4.646853 5.538521 2.603278 5.143159 47 H 3.518577 4.379709 6.626978 3.932859 5.938334 48 H 4.645938 3.475777 4.927484 3.337078 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425388 6.386713 0.000000 9 N 9.077178 11.152968 7.617035 0.000000 10 C 1.321581 1.358163 5.705351 9.840598 0.000000 11 C 2.203458 1.321926 5.619708 11.234713 2.086501 12 C 2.430144 3.594924 3.343252 9.958542 3.466441 13 C 3.268887 4.341829 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690470 15 C 5.704049 6.832743 3.156640 10.327851 6.706618 16 C 4.708198 6.396356 1.304223 8.880048 5.965774 17 C 5.992453 7.999198 2.304994 7.760226 7.312933 18 C 5.202796 7.317347 1.376159 6.856218 6.506626 19 C 8.147489 10.283120 6.471359 1.163318 8.997973 20 C 5.569567 7.799481 2.454855 5.389543 6.791124 21 C 6.456276 8.713653 3.724395 4.831521 7.641304 22 C 7.169019 9.423215 4.867726 3.508992 8.243093 23 C 7.100865 9.303336 5.075132 2.592301 8.073266 24 C 6.302574 8.450168 4.238818 3.509436 7.269202 25 C 5.486531 7.659478 2.858236 4.832346 6.587873 26 C 3.959595 4.231499 4.394711 11.254135 4.543495 27 C 4.288994 4.257674 5.157695 11.403997 4.594833 28 C 5.353805 4.782498 6.512635 12.713145 5.406097 29 C 6.054513 5.257248 7.186388 13.811064 6.098976 30 C 5.826225 5.231665 6.663281 13.696180 6.059600 31 C 4.848663 4.738721 5.331459 12.483466 5.332379 32 H 2.100572 2.150609 6.330423 9.538984 1.081648 33 H 3.230984 2.150299 6.102728 12.178309 3.146632 34 H 3.239366 4.986430 1.873636 8.084747 4.352717 35 H 5.084337 6.086387 3.317777 10.925054 6.119328 36 H 6.856177 8.890908 3.348953 7.721970 8.166014 37 H 6.818420 9.037469 4.065941 5.637459 8.033592 38 H 7.989334 10.229634 5.828166 3.489829 9.034587 39 H 6.575470 8.599393 4.881095 3.491045 7.413981 40 H 5.105396 7.156253 2.511320 5.648468 6.174145 41 H 4.074535 4.326775 4.903110 10.588657 4.388471 42 H 6.991863 5.963096 8.262732 14.809048 6.906789 43 H 6.631272 5.922496 7.425802 14.614668 6.844017 44 H 3.262286 3.968152 4.053128 10.891614 4.125010 45 H 2.526149 4.200786 2.744776 9.134467 3.761678 46 H 5.590163 6.851049 2.959528 9.580961 6.574125 47 H 6.616994 7.836559 3.473134 10.541919 7.684212 48 H 6.029467 6.810229 4.157806 11.271594 6.880552 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323892 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810789 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953080 2.505770 1.501871 2.481056 17 C 7.162047 4.732497 4.781466 3.914705 4.691985 18 C 6.617674 4.331326 4.226763 3.662040 4.345549 19 C 10.276605 8.882834 8.851083 8.889262 9.228542 20 C 7.318171 5.298784 5.225765 4.916219 5.464047 21 C 8.292590 6.322782 6.462313 6.129743 6.764066 22 C 9.163276 7.398759 7.523037 7.323995 7.872312 23 C 9.165381 7.597204 7.555394 7.514811 7.903340 24 C 8.293614 6.771891 6.533125 6.569727 6.831545 25 C 7.327812 5.581756 5.284438 5.209910 5.523921 26 C 3.187210 2.502790 1.520213 2.534749 3.001530 27 C 3.555859 3.558562 2.529320 3.631784 3.688255 28 C 4.184574 4.691407 3.804238 4.784256 4.697967 29 C 4.495103 5.048621 4.346950 5.135725 5.138536 30 C 4.203059 4.366668 3.844397 4.425734 4.666691 31 C 3.554305 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157674 6.595072 7.551890 33 H 1.080665 2.847929 3.525249 4.801868 5.820946 34 H 4.360296 2.662466 1.921360 2.473356 3.050389 35 H 4.864625 2.745435 2.170178 1.093068 2.158276 36 H 8.080582 5.685856 5.840304 4.953290 5.697779 37 H 8.532650 6.468029 6.753786 6.299235 7.052739 38 H 9.994889 8.253495 8.482997 8.258004 8.858138 39 H 8.549814 7.241489 6.880635 7.045291 7.165091 40 H 6.794011 5.116314 4.578764 4.582251 4.736416 41 H 3.860281 3.802166 2.722791 3.875186 3.838272 42 H 5.319188 6.093752 5.431267 6.189513 6.109930 43 H 4.867415 5.049420 4.694513 5.099549 5.380123 44 H 2.728881 1.090528 2.193458 2.811998 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986666 4.210568 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507613 2.172392 1.092959 48 H 5.769033 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752678 8.693908 29 C 6.577105 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201587 7.933836 12.642358 9.045035 31 C 4.513858 6.829841 6.574511 11.406907 7.713147 32 H 6.755943 7.922146 7.025865 8.792128 7.098741 33 H 5.677229 7.564792 7.155650 11.189755 8.006921 34 H 2.414120 4.133192 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746924 2.727942 4.584455 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409026 39 H 6.175169 5.882377 4.631258 2.673436 3.409732 40 H 3.766757 4.026796 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237090 9.648540 6.840814 42 H 7.644920 10.048519 9.604235 13.825679 10.568111 43 H 6.509881 8.765170 8.638858 13.542563 9.826035 44 H 3.360261 5.081023 4.953752 9.799814 6.063663 45 H 2.558338 3.871796 3.485467 8.044567 4.414992 46 H 2.756293 4.798092 4.169255 8.518656 5.050779 47 H 2.703064 4.532843 4.421249 9.433381 5.597160 48 H 3.435157 5.726938 5.397136 10.189865 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968310 9.000091 8.949854 7.850093 6.650124 27 C 8.627745 9.521515 9.269801 8.058641 6.990214 28 C 10.014044 10.905858 10.628785 9.396879 8.355507 29 C 10.780564 11.773506 11.623182 10.445105 9.320360 30 C 10.267461 11.363723 11.377370 10.291979 9.074171 31 C 8.911803 10.034678 10.111073 9.076997 7.824285 32 H 7.857793 8.289042 8.012369 7.262586 6.775667 33 H 9.011308 9.968472 10.027315 9.136192 8.088049 34 H 5.030846 5.921350 5.768618 4.661697 3.471570 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278809 5.290273 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150553 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175345 8.952794 8.569350 7.307113 6.342394 42 H 11.859155 12.839651 12.659853 11.461982 10.360772 43 H 11.003041 12.152177 12.248666 11.208366 9.957001 44 H 7.009259 8.164456 8.485023 7.726637 6.497989 45 H 5.333803 6.431462 6.739751 6.042069 4.861278 46 H 6.415248 7.394213 7.256322 6.089862 4.862515 47 H 6.811413 7.960731 8.092709 7.110423 5.798606 48 H 7.818390 8.910808 8.889413 7.764959 6.488749 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510006 5.415649 6.192540 6.978510 7.052475 33 H 3.027620 3.504127 3.871787 3.856806 3.417808 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062022 4.101708 36 H 7.271857 8.290300 9.587220 10.018907 9.199186 37 H 8.272493 9.073945 10.447281 11.099684 10.461629 38 H 9.975703 10.540543 11.925856 12.764759 12.310673 39 H 8.076087 8.098270 9.380650 10.521398 10.511082 40 H 5.840848 6.068446 7.411628 8.423092 8.265751 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906603 4.958911 4.029722 45 H 3.453155 4.465317 5.684101 6.108456 5.413441 46 H 3.330106 3.685638 4.786438 5.491672 5.258172 47 H 4.009356 4.749065 5.679868 6.002824 5.434006 48 H 2.665144 3.207547 3.967099 4.283929 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367484 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428420 4.980541 4.932104 0.000000 35 H 2.821926 7.100080 4.716066 3.479359 0.000000 36 H 7.828973 8.726851 8.489348 5.173015 5.219205 37 H 9.082136 8.318489 9.186192 5.559771 6.815243 38 H 10.966866 9.037774 10.804992 6.943629 8.936746 39 H 9.374900 7.315665 9.416727 4.961802 8.060794 40 H 7.074132 6.428965 7.512116 2.703595 5.604224 41 H 3.371227 5.059659 4.087981 3.175954 4.531265 42 H 3.392061 7.736208 4.618917 6.934166 6.071245 43 H 2.137743 7.857218 3.942993 6.552919 4.572526 44 H 2.796426 5.163139 2.685920 3.641471 2.566116 45 H 4.096031 4.612444 3.793744 2.552435 3.055018 46 H 4.260371 7.308490 6.156641 2.616854 3.063772 47 H 4.433687 8.528812 6.746340 3.864067 2.517577 48 H 3.080086 7.765515 5.621150 3.718295 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324873 0.000000 38 H 4.727036 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757200 4.302147 4.962720 2.477870 0.000000 41 H 8.186046 8.732870 9.992842 7.244903 5.378731 42 H 11.087039 12.184211 13.835376 11.496070 9.443893 43 H 9.714278 11.113972 13.068400 11.479272 9.188705 44 H 5.967031 7.011915 8.965497 8.253131 6.074418 45 H 4.770640 5.427612 7.243589 6.627007 4.574462 46 H 5.814315 6.861341 8.425341 6.309373 3.968369 47 H 5.432841 7.012124 8.900829 7.515777 5.117365 48 H 6.732158 8.111853 9.907823 8.018686 5.635096 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508718 0.000000 45 H 4.539949 7.164071 6.067127 1.773242 0.000000 46 H 3.523952 6.455656 6.093239 4.759035 4.400001 47 H 4.917072 6.926146 6.014927 4.912509 4.844438 48 H 3.562911 5.188883 4.586888 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970785612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426750981 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2429 95. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000245 -0.000003005 -0.000001944 2 9 -0.000000491 -0.000001566 -0.000000811 3 9 0.000002065 0.000002703 0.000001355 4 8 0.000000646 0.000000649 0.000000535 5 7 -0.000001886 0.000000665 0.000000892 6 7 -0.000002404 0.000001520 0.000001414 7 7 -0.000002914 0.000002279 0.000002032 8 7 0.000000508 -0.000000864 -0.000000649 9 7 0.000000150 0.000001863 0.000001234 10 6 -0.000002654 0.000002175 0.000001912 11 6 -0.000002340 0.000001119 0.000001036 12 6 -0.000001430 -0.000000237 0.000000081 13 6 0.000000058 -0.000000216 -0.000000121 14 6 0.000000789 -0.000001225 -0.000001002 15 6 0.000002301 -0.000001198 -0.000001248 16 6 0.000000385 -0.000001584 -0.000001066 17 6 -0.000000311 -0.000002603 -0.000001525 18 6 -0.000000003 -0.000001427 -0.000000994 19 6 -0.000000083 0.000001387 0.000000708 20 6 0.000000018 -0.000000720 -0.000000535 21 6 -0.000000674 -0.000001164 -0.000000478 22 6 -0.000000730 -0.000000434 -0.000000150 23 6 0.000000161 0.000000598 0.000000363 24 6 0.000000794 0.000001038 0.000000595 25 6 0.000000771 0.000000385 0.000000110 26 6 0.000000474 0.000000221 -0.000000014 27 6 0.000001106 0.000001322 0.000000651 28 6 0.000001628 0.000001620 0.000000647 29 6 0.000001104 0.000000929 0.000000407 30 6 0.000000413 -0.000000141 -0.000000180 31 6 0.000000264 -0.000000553 -0.000000354 32 1 -0.000002993 0.000003036 0.000002569 33 1 -0.000002263 0.000000704 0.000000917 34 1 0.000000535 0.000000530 0.000000096 35 1 0.000000374 -0.000001948 -0.000001331 36 1 -0.000000762 -0.000003179 -0.000001911 37 1 -0.000001325 -0.000001961 -0.000000990 38 1 -0.000001264 -0.000000774 -0.000000264 39 1 0.000001352 0.000001901 0.000000935 40 1 0.000001328 0.000000676 0.000000193 41 1 0.000001467 0.000001886 0.000000907 42 1 0.000001398 0.000001226 0.000000494 43 1 0.000000186 -0.000000745 -0.000000519 44 1 -0.000001829 -0.000001001 -0.000000271 45 1 -0.000001717 -0.000000695 -0.000000115 46 1 0.000002704 -0.000000400 -0.000000784 47 1 0.000002735 -0.000001879 -0.000001743 48 1 0.000002603 -0.000000916 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003179 RMS 0.000001353 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 0.000000043 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= -1.32D-11 DEPred=-8.67D-12 R= 1.52D+00 Trust test= 1.52D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-2.57951290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976506D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 -0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 -0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 -0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 -0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 -0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 -0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 -0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06120 0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05364 -0.00000 0.00000 -0.00000 -0.00000 -3.05365 D13 0.09598 -0.00000 0.00000 -0.00000 -0.00000 0.09598 D14 -1.55611 -0.00000 0.00000 -0.00002 -0.00002 -1.55613 D15 2.58757 -0.00000 0.00000 -0.00002 -0.00002 2.58755 D16 0.53857 -0.00000 0.00000 -0.00002 -0.00002 0.53855 D17 1.47770 -0.00000 0.00000 -0.00001 -0.00001 1.47768 D18 -0.66181 -0.00000 0.00000 -0.00002 -0.00002 -0.66183 D19 -2.71080 -0.00000 0.00000 -0.00002 -0.00002 -2.71082 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00877 D27 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 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0.03222 -0.00000 0.00000 -0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 -0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.428839D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983388 6.705347 2 9 0 -2.015821 10.796391 2.824373 3 9 0 2.461906 9.478492 0.052737 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107068 10.873408 5.928140 7 7 0 2.704442 12.485587 4.457014 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815247 4.266436 11.913518 10 6 0 3.051369 11.696184 5.506344 11 6 0 1.457801 12.111881 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084435 9.167519 4.203923 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446650 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201485 7.296350 8.061289 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211703 20 6 0 0.111994 6.451376 8.664037 21 6 0 -0.089775 6.418177 10.052227 22 6 0 0.857428 5.854166 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252416 5.352686 8.964999 25 6 0 1.295658 5.915994 8.134338 26 6 0 0.061837 9.644873 2.768031 27 6 0 1.202551 9.324513 2.032177 28 6 0 1.349008 9.801974 0.737666 29 6 0 0.392144 10.601094 0.127931 30 6 0 -0.751299 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144773 32 1 0 4.023663 11.731596 5.978945 33 1 0 0.798766 12.498484 3.461011 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955947 4.124738 36 1 0 -2.739598 7.103860 8.978921 37 1 0 -0.985783 6.852599 10.484247 38 1 0 0.697617 5.833799 11.965113 39 1 0 3.164675 4.936664 8.549748 40 1 0 1.455250 5.938342 7.061680 41 1 0 1.971920 8.707467 2.479581 42 1 0 0.541090 10.957475 -0.885619 43 1 0 -1.532122 11.548537 0.425907 44 1 0 -0.974359 11.057413 4.872949 45 1 0 -0.277746 10.078348 6.176999 46 1 0 -0.497672 6.482884 3.650286 47 1 0 -2.273079 6.493710 3.600654 48 1 0 -1.346260 7.412247 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892336 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622499 4.241475 4.795728 0.000000 5 N 5.413713 3.860097 5.492013 2.826806 0.000000 6 N 5.915547 5.161155 6.049137 3.047873 1.349132 7 N 7.603650 5.272549 5.338454 4.413819 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349740 9 N 9.344982 12.619597 13.025943 8.920143 10.071277 10 C 7.196426 5.803361 5.916709 3.989204 2.080706 11 C 6.559599 3.969759 5.035151 3.750535 1.344824 12 C 4.052617 3.006065 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744741 3.803339 5.649022 2.946299 5.024929 16 C 1.735412 4.199871 7.172930 2.922786 4.249574 17 C 1.715008 6.301591 9.520812 4.941144 5.873330 18 C 2.541795 6.309949 8.755334 4.027015 5.291357 19 C 8.184294 11.505241 12.136654 7.887248 9.074466 20 C 3.980050 7.583431 9.425497 4.684663 5.985488 21 C 4.700577 8.667195 10.764125 5.997309 6.957307 22 C 6.075184 9.887780 11.541244 6.875766 7.859538 23 C 6.759742 10.151651 11.114075 6.677720 7.912891 24 C 6.290350 9.249814 9.823165 5.530465 7.073631 25 C 4.973048 7.935987 8.908636 4.401229 6.062589 26 C 5.254620 2.376095 3.627787 2.357451 2.959187 27 C 6.423533 3.626557 2.351142 2.646960 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848040 3.620392 2.355802 4.946215 5.047405 30 C 6.926009 2.346963 3.614025 4.796701 4.630441 31 C 5.593399 1.355755 4.073021 3.684327 3.624070 32 H 7.990436 6.877594 6.529587 4.707145 3.122692 33 H 6.731209 3.350273 4.847960 4.242465 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233342 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213674 10.600532 6.002528 6.791754 37 H 4.426988 8.676874 11.295941 6.500956 7.200583 38 H 6.776863 10.749102 12.581780 7.894611 8.699202 39 H 7.115727 9.692980 9.660294 5.725941 7.413796 40 H 4.911154 7.321458 7.916521 3.567963 5.589993 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886860 4.508634 2.599507 5.991044 6.010126 43 H 7.367732 2.559751 4.514045 5.766747 5.367455 44 H 4.110086 2.312885 6.126610 3.364782 2.072522 45 H 3.472009 3.844033 6.735882 2.718548 2.046182 46 H 4.221926 4.646854 5.538513 2.603281 5.143157 47 H 3.518568 4.379710 6.626969 3.932861 5.938333 48 H 4.645933 3.475780 4.927474 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425370 6.386695 0.000000 9 N 9.077153 11.152927 7.617035 0.000000 10 C 1.321581 1.358163 5.705330 9.840557 0.000000 11 C 2.203459 1.321926 5.619695 11.234686 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268895 4.341827 2.936433 9.933076 4.233641 14 C 4.598705 5.838929 2.467103 10.019529 5.690470 15 C 5.704054 6.832742 3.156643 10.327855 6.706622 16 C 4.708187 6.396349 1.304223 8.880048 5.965763 17 C 5.992437 7.999193 2.304994 7.760226 7.312917 18 C 5.202776 7.317331 1.376159 6.856218 6.506603 19 C 8.147463 10.283081 6.471359 1.163318 8.997933 20 C 5.569544 7.799456 2.454855 5.389543 6.791094 21 C 6.456260 8.713639 3.724396 4.831521 7.641283 22 C 7.169001 9.423195 4.867727 3.508992 8.243067 23 C 7.100839 9.303301 5.075133 2.592301 8.073228 24 C 6.302540 8.450120 4.238818 3.509436 7.269154 25 C 5.486498 7.659434 2.858236 4.832346 6.587828 26 C 3.959616 4.231510 4.394710 11.254137 4.543516 27 C 4.289028 4.257687 5.157694 11.404001 4.594866 28 C 5.353844 4.782523 6.512634 12.713150 5.406140 29 C 6.054548 5.257280 7.186387 13.811068 6.099018 30 C 5.826251 5.231696 6.663280 13.696181 6.059634 31 C 4.848681 4.738742 5.331457 12.483467 5.332402 32 H 2.100572 2.150610 6.330399 9.538931 1.081648 33 H 3.230984 2.150300 6.102717 12.178286 3.146632 34 H 3.239361 4.986409 1.873634 8.084748 4.352703 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856160 8.890905 3.348953 7.721971 8.165998 37 H 6.818412 9.037469 4.065943 5.637458 8.033582 38 H 7.989321 10.229622 5.828168 3.489828 9.034567 39 H 6.575431 8.599333 4.881095 3.491046 7.413924 40 H 5.105356 7.156199 2.511319 5.648467 6.174093 41 H 4.074571 4.326779 4.903109 10.588663 4.388500 42 H 6.991900 5.963132 8.262730 14.809052 6.906835 43 H 6.631295 5.922529 7.425801 14.614669 6.844050 44 H 3.262282 3.968155 4.053133 10.891617 4.125010 45 H 2.526142 4.200785 2.744773 9.134471 3.761673 46 H 5.590170 6.851042 2.959531 9.580966 6.574127 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029478 6.810233 4.157808 11.271599 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323886 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413361 2.953080 2.505770 1.501871 2.481056 17 C 7.162051 4.732503 4.781468 3.914705 4.691981 18 C 6.617666 4.331328 4.226764 3.662040 4.345549 19 C 10.276580 8.882834 8.851084 8.889264 9.228546 20 C 7.318157 5.298785 5.225766 4.916220 5.464049 21 C 8.292588 6.322791 6.462319 6.129745 6.764066 22 C 9.163269 7.398766 7.523042 7.323996 7.872313 23 C 9.165358 7.597204 7.555395 7.514812 7.903343 24 C 8.293578 6.771883 6.533121 6.569728 6.831550 25 C 7.327779 5.581748 5.284433 5.209910 5.523926 26 C 3.187210 2.502791 1.520213 2.534748 3.001528 27 C 3.555855 3.558565 2.529320 3.631781 3.688249 28 C 4.184577 4.691411 3.804238 4.784252 4.697961 29 C 4.495114 5.048623 4.346950 5.135721 5.138530 30 C 4.203075 4.366668 3.844396 4.425732 4.666688 31 C 3.554317 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551896 33 H 1.080665 2.847930 3.525237 4.801866 5.820937 34 H 4.360275 2.662464 1.921360 2.473356 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080588 5.685864 5.840307 4.953290 5.697774 37 H 8.532661 6.468045 6.753796 6.299238 7.052737 38 H 9.994889 8.253507 8.483004 8.258007 8.858137 39 H 8.549767 7.241476 6.880628 7.045291 7.165099 40 H 6.793967 5.116298 4.578755 4.582250 4.736425 41 H 3.860269 3.802171 2.722792 3.875183 3.838266 42 H 5.319201 6.093754 5.431267 6.189509 6.109924 43 H 4.867435 5.049419 4.694512 5.099547 5.380121 44 H 2.728888 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187709 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797242 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715872 10.202887 6.705507 27 C 4.868910 7.214644 6.516518 10.420478 7.309296 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577103 8.976993 8.524247 12.810471 9.495459 30 C 5.864676 8.201587 7.933835 12.642360 9.045035 31 C 4.513857 6.829841 6.574511 11.406907 7.713146 32 H 6.755929 7.922123 7.025836 8.792076 7.098703 33 H 5.677229 7.564804 7.155648 11.189734 8.006913 34 H 2.414119 4.133192 3.109912 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110838 6.237091 9.648545 6.840816 42 H 7.644918 10.048518 9.604234 13.825682 10.568112 43 H 6.509879 8.765169 8.638857 13.542564 9.826034 44 H 3.360270 5.081038 4.953762 9.799818 6.063670 45 H 2.558333 3.871799 3.485469 8.044571 4.414994 46 H 2.756293 4.798088 4.169254 8.518661 5.050781 47 H 2.703064 4.532838 4.421248 9.433386 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968316 9.000097 8.949855 7.850090 6.650120 27 C 8.627752 9.521522 9.269804 8.058639 6.990211 28 C 10.014051 10.905865 10.628788 9.396878 8.355504 29 C 10.780570 11.773512 11.623185 10.445103 9.320357 30 C 10.267466 11.363727 11.377371 10.291976 9.074167 31 C 8.911807 10.034682 10.111073 9.076993 7.824281 32 H 7.857762 8.289005 8.012320 7.262529 6.775615 33 H 9.011313 9.968471 10.027297 9.136160 8.088020 34 H 5.030851 5.921354 5.768619 4.661694 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261491 5.278810 5.290275 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175353 8.952802 8.569355 7.307112 6.342391 42 H 11.859161 12.839657 12.659855 11.461980 10.360769 43 H 11.003044 12.152180 12.248666 11.208363 9.956997 44 H 7.009274 8.164468 8.485028 7.726634 6.497987 45 H 5.333814 6.431471 6.739754 6.042065 4.861272 46 H 6.415248 7.394214 7.256326 6.089869 4.862522 47 H 6.811410 7.960729 8.092713 7.110431 5.798614 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510032 5.415691 6.192594 6.978563 7.052515 33 H 3.027604 3.504098 3.871762 3.856793 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271859 8.290301 9.587220 10.018906 9.199185 37 H 8.272502 9.073955 10.447292 11.099693 10.461636 38 H 9.975711 10.540553 11.925866 12.764767 12.310680 39 H 8.076081 8.098265 9.380645 10.521392 10.511076 40 H 5.840839 6.068437 7.411619 8.423083 8.265743 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958906 4.029716 45 H 3.453155 4.465322 5.684105 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491667 5.258170 47 H 4.009353 4.749059 5.679861 6.002818 5.434002 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367511 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980530 4.932080 0.000000 35 H 2.821924 7.100081 4.716075 3.479358 0.000000 36 H 7.828974 8.726826 8.489365 5.173016 5.219205 37 H 9.082144 8.318468 9.186212 5.559778 6.815246 38 H 10.966872 9.037742 10.804999 6.943635 8.936748 39 H 9.374893 7.315599 9.416682 4.961796 8.060793 40 H 7.074123 6.428908 7.512075 2.703583 5.604223 41 H 3.371227 5.059699 4.087946 3.175956 4.531263 42 H 3.392060 7.736266 4.618906 6.934167 6.071241 43 H 2.137743 7.857257 3.943005 6.552919 4.572523 44 H 2.796421 5.163137 2.685931 3.641472 2.566121 45 H 4.096027 4.612437 3.793749 2.552436 3.055009 46 H 4.260370 7.308495 6.156624 2.616858 3.063773 47 H 4.433686 8.528814 6.746335 3.864069 2.517577 48 H 3.080085 7.765529 5.621140 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304075 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992854 7.244898 5.378721 42 H 11.087038 12.184220 13.835384 11.496065 9.443885 43 H 9.714278 11.113979 13.068406 11.479266 9.188698 44 H 5.967048 7.011938 8.965514 8.253122 6.074409 45 H 4.770645 5.427629 7.243603 6.626999 4.574449 46 H 5.814310 6.861339 8.425341 6.309382 3.968380 47 H 5.432833 7.012117 8.900825 7.515789 5.117379 48 H 6.732154 8.111852 9.907824 8.018693 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955474 4.508711 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523947 6.455651 6.093238 4.759039 4.400001 47 H 4.917066 6.926138 6.014924 4.912514 4.844433 48 H 3.562904 5.188876 4.586886 4.420659 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970050542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426016215 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000011 -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 3.55D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1151. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000164 -0.000003054 -0.000001844 2 9 -0.000000519 -0.000001537 -0.000000973 3 9 0.000002174 0.000002695 0.000001294 4 8 0.000000641 0.000000864 0.000000217 5 7 -0.000002237 0.000000763 0.000000738 6 7 -0.000002029 0.000001275 0.000001399 7 7 -0.000002811 0.000002013 0.000001892 8 7 0.000000414 -0.000000942 -0.000000704 9 7 0.000000091 0.000001875 0.000001181 10 6 -0.000002744 0.000002476 0.000002008 11 6 -0.000002282 0.000001263 0.000001326 12 6 -0.000001450 -0.000000498 0.000000011 13 6 0.000000175 -0.000000106 -0.000000107 14 6 0.000000758 -0.000001315 -0.000000942 15 6 0.000002294 -0.000001052 -0.000001094 16 6 0.000000287 -0.000001649 -0.000001193 17 6 -0.000000430 -0.000002556 -0.000001648 18 6 -0.000000041 -0.000001411 -0.000000756 19 6 0.000000039 0.000001371 0.000000780 20 6 0.000000017 -0.000000712 -0.000000419 21 6 -0.000000724 -0.000001097 -0.000000621 22 6 -0.000000563 -0.000000516 -0.000000201 23 6 0.000000027 0.000000627 0.000000466 24 6 0.000000769 0.000001033 0.000000582 25 6 0.000000769 0.000000348 0.000000084 26 6 0.000000563 0.000000198 0.000000101 27 6 0.000001289 0.000001279 0.000000536 28 6 0.000001335 0.000001683 0.000000840 29 6 0.000001185 0.000000914 0.000000371 30 6 0.000000539 -0.000000176 -0.000000222 31 6 0.000000074 -0.000000414 -0.000000386 32 1 -0.000003022 0.000003029 0.000002508 33 1 -0.000002292 0.000000730 0.000000929 34 1 0.000000558 0.000000394 0.000000264 35 1 0.000000347 -0.000001974 -0.000001325 36 1 -0.000000661 -0.000003187 -0.000001915 37 1 -0.000001313 -0.000001933 -0.000000999 38 1 -0.000001257 -0.000000754 -0.000000259 39 1 0.000001343 0.000001881 0.000000946 40 1 0.000001310 0.000000689 0.000000153 41 1 0.000001464 0.000001872 0.000000940 42 1 0.000001376 0.000001222 0.000000545 43 1 0.000000164 -0.000000754 -0.000000506 44 1 -0.000001830 -0.000001015 -0.000000311 45 1 -0.000001695 -0.000000599 -0.000000020 46 1 0.000002726 -0.000000412 -0.000000793 47 1 0.000002729 -0.000001917 -0.000001760 48 1 0.000002608 -0.000000915 -0.000001110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003187 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000046 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= 3.82D-11 DEPred=-7.43D-12 R=-5.14D+00 Trust test=-5.14D+00 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.93759670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976486D-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 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 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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 0.000019 0.000004 NO Predicted change in Energy=-8.887432D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983396 6.705351 2 9 0 -2.015820 10.796384 2.824369 3 9 0 2.461925 9.478505 0.052754 4 8 0 1.049064 8.394231 4.505523 5 7 0 1.083579 11.158344 5.096595 6 7 0 2.107080 10.873411 5.928109 7 7 0 2.704412 12.485614 4.456992 8 7 0 -0.529294 7.361544 6.476197 9 7 0 3.815241 4.266419 11.913516 10 6 0 3.051366 11.696201 5.506305 11 6 0 1.457769 12.111903 4.225240 12 6 0 -0.144641 10.403712 5.144058 13 6 0 -0.084434 9.167515 4.203926 14 6 0 -1.387740 8.321465 4.371864 15 6 0 -1.376294 7.099203 3.446652 16 6 0 -1.519538 7.873710 5.799365 17 6 0 -2.201483 7.296358 8.061294 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016497 4.738408 11.211702 20 6 0 0.111992 6.451372 8.664039 21 6 0 -0.089769 6.418189 10.052230 22 6 0 0.857433 5.854174 10.892030 23 6 0 2.034937 5.317646 10.349718 24 6 0 2.252402 5.352659 8.964997 25 6 0 1.295646 5.915970 8.134337 26 6 0 0.061841 9.644871 2.768036 27 6 0 1.202560 9.324517 2.032186 28 6 0 1.349023 9.801981 0.737678 29 6 0 0.392159 10.601099 0.127939 30 6 0 -0.751289 10.927087 0.851525 31 6 0 -0.895471 10.448475 2.144774 32 1 0 4.023669 11.731614 5.978887 33 1 0 0.798716 12.498512 3.461028 34 1 0 0.851651 7.943408 5.351502 35 1 0 -2.242822 8.955942 4.124738 36 1 0 -2.739595 7.103873 8.978928 37 1 0 -0.985768 6.852626 10.484253 38 1 0 0.697630 5.833820 11.965117 39 1 0 3.164653 4.936622 8.549744 40 1 0 1.455230 5.938307 7.061678 41 1 0 1.971929 8.707473 2.479593 42 1 0 0.541109 10.957483 -0.885610 43 1 0 -1.532112 11.548535 0.425907 44 1 0 -0.974366 11.057403 4.872957 45 1 0 -0.277737 10.078344 6.177004 46 1 0 -0.497666 6.482881 3.650290 47 1 0 -2.273073 6.493704 3.600655 48 1 0 -1.346254 7.412242 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892334 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622497 4.241477 4.795725 0.000000 5 N 5.413709 3.860091 5.491997 2.826814 0.000000 6 N 5.915558 5.161147 6.049089 3.047866 1.349132 7 N 7.603646 5.272528 5.338429 4.413836 2.190396 8 N 2.553814 5.229124 7.395238 2.727859 4.349754 9 N 9.344982 12.619600 13.025935 8.920142 10.071297 10 C 7.196433 5.803346 5.916657 3.989208 2.080706 11 C 6.559587 3.969742 5.035152 3.750558 1.344824 12 C 4.052608 3.006070 5.794099 2.422947 1.442306 13 C 4.016747 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985708 5.900286 2.441551 3.831519 15 C 3.744747 3.803338 5.649031 2.946297 5.024929 16 C 1.735412 4.199872 7.172933 2.922787 4.249580 17 C 1.715008 6.301590 9.520812 4.941143 5.873331 18 C 2.541795 6.309950 8.755334 4.027015 5.291366 19 C 8.184294 11.505243 12.136647 7.887247 9.074485 20 C 3.980050 7.583433 9.425496 4.684663 5.985501 21 C 4.700578 8.667194 10.764117 5.997303 6.957309 22 C 6.075185 9.887779 11.541234 6.875761 7.859544 23 C 6.759742 10.151654 11.114070 6.677720 7.912910 24 C 6.290349 9.249820 9.823167 5.530470 7.073660 25 C 4.973047 7.935994 8.908640 4.401236 6.062618 26 C 5.254618 2.376096 3.627787 2.357450 2.959178 27 C 6.423533 3.626557 2.351142 2.646958 3.573189 28 C 7.602387 4.082313 1.346221 4.033410 4.572782 29 C 7.848042 3.620391 2.355802 4.946214 5.047388 30 C 6.926010 2.346963 3.614024 4.796700 4.630426 31 C 5.593398 1.355755 4.073021 3.684327 3.624058 32 H 7.990449 6.877577 6.529517 4.707144 3.122693 33 H 6.731187 3.350252 4.847994 4.242495 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233355 35 H 2.858691 2.264888 6.244100 3.361105 4.106096 36 H 2.451175 7.213673 10.600532 6.002526 6.791753 37 H 4.426989 8.676868 11.295929 6.500946 7.200574 38 H 6.776864 10.749098 12.581767 7.894603 8.699201 39 H 7.115726 9.692989 9.660299 5.725951 7.413834 40 H 4.911151 7.321468 7.916531 3.567978 5.590033 41 H 6.561848 4.514926 2.593094 2.248153 3.693864 42 H 8.886862 4.508634 2.599507 5.991042 6.010107 43 H 7.367732 2.559750 4.514045 5.766746 5.367440 44 H 4.110066 2.312892 6.126613 3.364782 2.072521 45 H 3.472007 3.844044 6.735874 2.718545 2.046183 46 H 4.221932 4.646853 5.538521 2.603278 5.143160 47 H 3.518578 4.379709 6.626979 3.932859 5.938334 48 H 4.645939 3.475777 4.927485 3.337078 5.216348 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425391 6.386716 0.000000 9 N 9.077183 11.152975 7.617034 0.000000 10 C 1.321581 1.358163 5.705355 9.840606 0.000000 11 C 2.203459 1.321926 5.619710 11.234718 2.086501 12 C 2.430145 3.594924 3.343253 9.958543 3.466441 13 C 3.268887 4.341829 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019526 5.690471 15 C 5.704049 6.832743 3.156640 10.327849 6.706618 16 C 4.708200 6.396357 1.304223 8.880047 5.965776 17 C 5.992455 7.999199 2.304994 7.760226 7.312935 18 C 5.202799 7.317350 1.376159 6.856218 6.506629 19 C 8.147494 10.283127 6.471358 1.163318 8.997980 20 C 5.569571 7.799485 2.454855 5.389542 6.791129 21 C 6.456279 8.713655 3.724395 4.831521 7.641307 22 C 7.169022 9.423218 4.867726 3.508992 8.243097 23 C 7.100870 9.303342 5.075132 2.592301 8.073273 24 C 6.302580 8.450176 4.238818 3.509436 7.269211 25 C 5.486537 7.659485 2.858237 4.832346 6.587881 26 C 3.959593 4.231498 4.394711 11.254135 4.543493 27 C 4.288991 4.257673 5.157695 11.403996 4.594830 28 C 5.353801 4.782496 6.512635 12.713144 5.406093 29 C 6.054509 5.257244 7.186388 13.811064 6.098971 30 C 5.826222 5.231661 6.663281 13.696180 6.059596 31 C 4.848660 4.738718 5.331459 12.483466 5.332376 32 H 2.100572 2.150609 6.330427 9.538993 1.081648 33 H 3.230984 2.150299 6.102729 12.178313 3.146631 34 H 3.239367 4.986433 1.873636 8.084747 4.352720 35 H 5.084337 6.086386 3.317777 10.925054 6.119327 36 H 6.856178 8.890909 3.348953 7.721970 8.166016 37 H 6.818421 9.037469 4.065941 5.637459 8.033594 38 H 7.989336 10.229637 5.828166 3.489829 9.034591 39 H 6.575477 8.599403 4.881095 3.491045 7.413991 40 H 5.105404 7.156262 2.511320 5.648467 6.174154 41 H 4.074532 4.326776 4.903110 10.588657 4.388469 42 H 6.991859 5.963092 8.262732 14.809047 6.906784 43 H 6.631269 5.922491 7.425802 14.614668 6.844013 44 H 3.262286 3.968151 4.053127 10.891614 4.125010 45 H 2.526150 4.200786 2.744777 9.134467 3.761678 46 H 5.590163 6.851050 2.959527 9.580959 6.574126 47 H 6.616995 7.836559 3.473133 10.541918 7.684213 48 H 6.029466 6.810228 4.157805 11.271593 6.880551 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323893 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810789 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953079 2.505770 1.501871 2.481056 17 C 7.162047 4.732495 4.781466 3.914705 4.691985 18 C 6.617675 4.331326 4.226763 3.662040 4.345549 19 C 10.276610 8.882835 8.851083 8.889262 9.228540 20 C 7.318174 5.298784 5.225765 4.916219 5.464047 21 C 8.292592 6.322781 6.462313 6.129743 6.764066 22 C 9.163278 7.398758 7.523036 7.323994 7.872311 23 C 9.165385 7.597204 7.555394 7.514811 7.903338 24 C 8.293620 6.771892 6.533126 6.569727 6.831543 25 C 7.327817 5.581757 5.284439 5.209910 5.523920 26 C 3.187209 2.502790 1.520213 2.534749 3.001530 27 C 3.555859 3.558561 2.529320 3.631785 3.688255 28 C 4.184573 4.691407 3.804238 4.784256 4.697968 29 C 4.495101 5.048621 4.346950 5.135725 5.138537 30 C 4.203056 4.366668 3.844397 4.425734 4.666692 31 C 3.554303 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453659 5.157673 6.595073 7.551890 33 H 1.080665 2.847929 3.525250 4.801868 5.820946 34 H 4.360298 2.662466 1.921360 2.473356 3.050389 35 H 4.864624 2.745435 2.170178 1.093068 2.158276 36 H 8.080581 5.685855 5.840303 4.953290 5.697780 37 H 8.532649 6.468027 6.753785 6.299235 7.052739 38 H 9.994890 8.253494 8.482996 8.258004 8.858137 39 H 8.549822 7.241491 6.880637 7.045291 7.165089 40 H 6.794018 5.116316 4.578766 4.582251 4.736414 41 H 3.860283 3.802166 2.722791 3.875186 3.838272 42 H 5.319185 6.093752 5.431267 6.189513 6.109930 43 H 4.867412 5.049420 4.694513 5.099549 5.380124 44 H 2.728881 1.090528 2.193457 2.811997 4.226492 45 H 3.310095 1.091126 2.181745 2.752683 4.187712 46 H 5.986668 4.210568 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451290 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850550 6.217454 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201587 7.933836 12.642358 9.045035 31 C 4.513858 6.829840 6.574511 11.406907 7.713147 32 H 6.755945 7.922149 7.025869 8.792137 7.098747 33 H 5.677228 7.564790 7.155650 11.189759 8.006923 34 H 2.414120 4.133192 3.109912 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746924 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766757 4.026796 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648540 6.840814 42 H 7.644921 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765169 8.638858 13.542563 9.826035 44 H 3.360260 5.081020 4.953751 9.799814 6.063662 45 H 2.558338 3.871795 3.485467 8.044567 4.414992 46 H 2.756293 4.798093 4.169254 8.518655 5.050778 47 H 2.703065 4.532844 4.421249 9.433380 5.597160 48 H 3.435157 5.726939 5.397136 10.189864 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968310 9.000091 8.949854 7.850094 6.650125 27 C 8.627744 9.521514 9.269801 8.058641 6.990215 28 C 10.014043 10.905857 10.628785 9.396880 8.355507 29 C 10.780564 11.773506 11.623182 10.445106 9.320361 30 C 10.267461 11.363722 11.377370 10.291980 9.074171 31 C 8.911803 10.034678 10.111073 9.076998 7.824286 32 H 7.857798 8.289048 8.012378 7.262596 6.775676 33 H 9.011308 9.968473 10.027319 9.136197 8.088054 34 H 5.030846 5.921349 5.768618 4.661698 3.471571 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940021 4.261493 5.278809 5.290273 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175344 8.952794 8.569350 7.307114 6.342395 42 H 11.859154 12.839650 12.659853 11.461982 10.360773 43 H 11.003040 12.152176 12.248666 11.208367 9.957002 44 H 7.009257 8.164454 8.485023 7.726638 6.497990 45 H 5.333802 6.431461 6.739751 6.042070 4.861279 46 H 6.415248 7.394212 7.256321 6.089860 4.862513 47 H 6.811413 7.960730 8.092708 7.110421 5.798604 48 H 7.818390 8.910807 8.889412 7.764958 6.488748 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382791 2.726834 2.397688 1.386489 32 H 5.510004 5.415646 6.192535 6.978505 7.052470 33 H 3.027621 3.504129 3.871789 3.856806 3.417807 34 H 3.192660 3.612266 4.998905 5.878782 5.632189 35 H 2.761655 4.047874 5.008923 5.062022 4.101708 36 H 7.271857 8.290300 9.587220 10.018906 9.199185 37 H 8.272492 9.073944 10.447280 11.099683 10.461628 38 H 9.975702 10.540542 11.925854 12.764758 12.310673 39 H 8.076089 8.098271 9.380652 10.521399 10.511083 40 H 5.840849 6.068448 7.411629 8.423093 8.265752 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906603 4.958912 4.029723 45 H 3.453155 4.465317 5.684100 6.108455 5.413442 46 H 3.330106 3.685638 4.786439 5.491672 5.258173 47 H 4.009356 4.749065 5.679869 6.002825 5.434006 48 H 2.665144 3.207547 3.967100 4.283929 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367481 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980544 4.932106 0.000000 35 H 2.821926 7.100080 4.716065 3.479359 0.000000 36 H 7.828973 8.726854 8.489346 5.173015 5.219205 37 H 9.082135 8.318491 9.186190 5.559769 6.815244 38 H 10.966866 9.037779 10.804992 6.943628 8.936746 39 H 9.374901 7.315677 9.416734 4.961803 8.060794 40 H 7.074133 6.428975 7.512122 2.703597 5.604224 41 H 3.371227 5.059656 4.087985 3.175954 4.531265 42 H 3.392061 7.736202 4.618917 6.934166 6.071245 43 H 2.137743 7.857214 3.942991 6.552919 4.572526 44 H 2.796427 5.163139 2.685919 3.641471 2.566115 45 H 4.096032 4.612445 3.793744 2.552435 3.055019 46 H 4.260371 7.308491 6.156643 2.616853 3.063772 47 H 4.433687 8.528813 6.746340 3.864066 2.517577 48 H 3.080086 7.765514 5.621150 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757200 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732869 9.992841 7.244905 5.378733 42 H 11.087039 12.184210 13.835374 11.496071 9.443894 43 H 9.714278 11.113971 13.068399 11.479273 9.188706 44 H 5.967028 7.011912 8.965496 8.253133 6.074420 45 H 4.770639 5.427610 7.243588 6.627009 4.574465 46 H 5.814315 6.861341 8.425340 6.309370 3.968367 47 H 5.432842 7.012125 8.900829 7.515774 5.117363 48 H 6.732159 8.111853 9.907823 8.018685 5.635095 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955480 4.508718 0.000000 45 H 4.539948 7.164071 6.067127 1.773242 0.000000 46 H 3.523953 6.455657 6.093240 4.759034 4.400001 47 H 4.917072 6.926146 6.014927 4.912508 4.844439 48 H 3.562911 5.188884 4.586889 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970728092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426693429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2392 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1151. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000255 -0.000003001 -0.000001948 2 9 -0.000000477 -0.000001570 -0.000000819 3 9 0.000002075 0.000002700 0.000001346 4 8 0.000000638 0.000000655 0.000000535 5 7 -0.000001895 0.000000643 0.000000917 6 7 -0.000002416 0.000001551 0.000001378 7 7 -0.000002864 0.000002298 0.000002038 8 7 0.000000497 -0.000000859 -0.000000651 9 7 0.000000140 0.000001870 0.000001224 10 6 -0.000002669 0.000002151 0.000001929 11 6 -0.000002370 0.000001086 0.000001049 12 6 -0.000001409 -0.000000223 0.000000084 13 6 0.000000062 -0.000000199 -0.000000127 14 6 0.000000791 -0.000001228 -0.000000997 15 6 0.000002299 -0.000001202 -0.000001250 16 6 0.000000401 -0.000001597 -0.000001038 17 6 -0.000000309 -0.000002602 -0.000001534 18 6 0.000000016 -0.000001428 -0.000001012 19 6 0.000000002 0.000001335 0.000000784 20 6 0.000000015 -0.000000716 -0.000000539 21 6 -0.000000696 -0.000001155 -0.000000487 22 6 -0.000000790 -0.000000403 -0.000000134 23 6 0.000000161 0.000000599 0.000000360 24 6 0.000000789 0.000001048 0.000000520 25 6 0.000000769 0.000000390 0.000000090 26 6 0.000000471 0.000000221 -0.000000030 27 6 0.000001086 0.000001323 0.000000672 28 6 0.000001640 0.000001608 0.000000660 29 6 0.000001098 0.000000938 0.000000393 30 6 0.000000398 -0.000000138 -0.000000166 31 6 0.000000270 -0.000000565 -0.000000336 32 1 -0.000002987 0.000003040 0.000002571 33 1 -0.000002277 0.000000714 0.000000898 34 1 0.000000533 0.000000528 0.000000096 35 1 0.000000378 -0.000001948 -0.000001332 36 1 -0.000000765 -0.000003180 -0.000001902 37 1 -0.000001321 -0.000001965 -0.000000993 38 1 -0.000001267 -0.000000776 -0.000000249 39 1 0.000001362 0.000001898 0.000000931 40 1 0.000001326 0.000000676 0.000000206 41 1 0.000001464 0.000001889 0.000000904 42 1 0.000001399 0.000001229 0.000000485 43 1 0.000000185 -0.000000744 -0.000000521 44 1 -0.000001825 -0.000001003 -0.000000266 45 1 -0.000001712 -0.000000690 -0.000000130 46 1 0.000002701 -0.000000399 -0.000000785 47 1 0.000002735 -0.000001882 -0.000001745 48 1 0.000002602 -0.000000919 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003180 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000044 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= -1.27D-11 DEPred=-8.89D-12 R= 1.43D+00 Trust test= 1.43D+00 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.86563034D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 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-0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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=-8.868601D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983389 6.705347 2 9 0 -2.015821 10.796391 2.824373 3 9 0 2.461906 9.478493 0.052737 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107068 10.873409 5.928141 7 7 0 2.704441 12.485587 4.457014 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815246 4.266435 11.913518 10 6 0 3.051368 11.696185 5.506344 11 6 0 1.457800 12.111881 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084435 9.167519 4.203923 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446650 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201484 7.296351 8.061289 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211703 20 6 0 0.111995 6.451376 8.664037 21 6 0 -0.089775 6.418177 10.052227 22 6 0 0.857428 5.854166 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252416 5.352685 8.964999 25 6 0 1.295658 5.915993 8.134338 26 6 0 0.061837 9.644873 2.768031 27 6 0 1.202551 9.324513 2.032177 28 6 0 1.349008 9.801974 0.737666 29 6 0 0.392144 10.601094 0.127931 30 6 0 -0.751299 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144773 32 1 0 4.023663 11.731597 5.978946 33 1 0 0.798766 12.498484 3.461010 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955947 4.124738 36 1 0 -2.739598 7.103862 8.978921 37 1 0 -0.985782 6.852600 10.484247 38 1 0 0.697618 5.833800 11.965113 39 1 0 3.164674 4.936662 8.549748 40 1 0 1.455249 5.938341 7.061680 41 1 0 1.971920 8.707467 2.479581 42 1 0 0.541090 10.957475 -0.885619 43 1 0 -1.532122 11.548537 0.425907 44 1 0 -0.974360 11.057413 4.872949 45 1 0 -0.277746 10.078347 6.176999 46 1 0 -0.497671 6.482884 3.650286 47 1 0 -2.273078 6.493710 3.600654 48 1 0 -1.346260 7.412246 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622498 4.241475 4.795728 0.000000 5 N 5.413712 3.860097 5.492014 2.826806 0.000000 6 N 5.915546 5.161155 6.049138 3.047873 1.349132 7 N 7.603649 5.272549 5.338455 4.413819 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349740 9 N 9.344982 12.619597 13.025943 8.920143 10.071278 10 C 7.196425 5.803361 5.916710 3.989205 2.080706 11 C 6.559598 3.969759 5.035151 3.750535 1.344824 12 C 4.052616 3.006065 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744741 3.803339 5.649022 2.946299 5.024929 16 C 1.735412 4.199870 7.172930 2.922786 4.249574 17 C 1.715008 6.301590 9.520812 4.941144 5.873329 18 C 2.541795 6.309949 8.755334 4.027015 5.291357 19 C 8.184294 11.505241 12.136654 7.887248 9.074466 20 C 3.980050 7.583431 9.425497 4.684663 5.985488 21 C 4.700577 8.667195 10.764125 5.997309 6.957306 22 C 6.075184 9.887780 11.541244 6.875766 7.859538 23 C 6.759742 10.151651 11.114075 6.677720 7.912892 24 C 6.290350 9.249814 9.823166 5.530465 7.073631 25 C 4.973048 7.935988 8.908637 4.401229 6.062589 26 C 5.254619 2.376095 3.627787 2.357451 2.959187 27 C 6.423532 3.626557 2.351142 2.646960 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848040 3.620392 2.355802 4.946215 5.047405 30 C 6.926009 2.346963 3.614025 4.796701 4.630441 31 C 5.593398 1.355755 4.073021 3.684327 3.624070 32 H 7.990435 6.877594 6.529588 4.707145 3.122692 33 H 6.731208 3.350272 4.847960 4.242465 2.133606 34 H 4.078723 4.769511 5.746849 0.978721 3.233342 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213674 10.600532 6.002527 6.791753 37 H 4.426988 8.676874 11.295940 6.500955 7.200582 38 H 6.776863 10.749101 12.581780 7.894611 8.699202 39 H 7.115727 9.692980 9.660294 5.725941 7.413797 40 H 4.911154 7.321458 7.916522 3.567964 5.589994 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886859 4.508634 2.599507 5.991044 6.010126 43 H 7.367732 2.559751 4.514045 5.766747 5.367455 44 H 4.110085 2.312885 6.126610 3.364782 2.072522 45 H 3.472008 3.844033 6.735882 2.718548 2.046182 46 H 4.221926 4.646854 5.538513 2.603281 5.143158 47 H 3.518569 4.379710 6.626969 3.932861 5.938333 48 H 4.645934 3.475780 4.927474 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425370 6.386695 0.000000 9 N 9.077154 11.152928 7.617035 0.000000 10 C 1.321581 1.358163 5.705330 9.840557 0.000000 11 C 2.203459 1.321926 5.619695 11.234687 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268895 4.341827 2.936434 9.933076 4.233641 14 C 4.598705 5.838929 2.467103 10.019528 5.690470 15 C 5.704054 6.832742 3.156643 10.327855 6.706622 16 C 4.708187 6.396349 1.304223 8.880048 5.965763 17 C 5.992436 7.999192 2.304994 7.760226 7.312916 18 C 5.202776 7.317331 1.376160 6.856218 6.506603 19 C 8.147464 10.283082 6.471359 1.163318 8.997933 20 C 5.569544 7.799456 2.454855 5.389542 6.791094 21 C 6.456260 8.713639 3.724396 4.831520 7.641282 22 C 7.169001 9.423195 4.867727 3.508992 8.243066 23 C 7.100840 9.303301 5.075133 2.592301 8.073228 24 C 6.302541 8.450121 4.238818 3.509436 7.269155 25 C 5.486498 7.659435 2.858236 4.832346 6.587829 26 C 3.959617 4.231511 4.394710 11.254137 4.543516 27 C 4.289028 4.257687 5.157694 11.404001 4.594866 28 C 5.353845 4.782523 6.512634 12.713150 5.406140 29 C 6.054548 5.257280 7.186386 13.811068 6.099019 30 C 5.826251 5.231696 6.663280 13.696181 6.059634 31 C 4.848681 4.738742 5.331457 12.483467 5.332402 32 H 2.100572 2.150610 6.330399 9.538932 1.081648 33 H 3.230984 2.150300 6.102717 12.178287 3.146632 34 H 3.239361 4.986410 1.873634 8.084748 4.352704 35 H 5.084336 6.086394 3.317776 10.925054 6.119330 36 H 6.856159 8.890904 3.348953 7.721971 8.165998 37 H 6.818411 9.037468 4.065943 5.637458 8.033581 38 H 7.989320 10.229621 5.828168 3.489828 9.034567 39 H 6.575433 8.599334 4.881095 3.491046 7.413925 40 H 5.105358 7.156200 2.511319 5.648467 6.174094 41 H 4.074571 4.326779 4.903109 10.588663 4.388500 42 H 6.991901 5.963132 8.262730 14.809052 6.906836 43 H 6.631295 5.922529 7.425801 14.614669 6.844050 44 H 3.262282 3.968155 4.053133 10.891617 4.125010 45 H 2.526142 4.200785 2.744773 9.134471 3.761673 46 H 5.590170 6.851043 2.959531 9.580965 6.574127 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029479 6.810233 4.157808 11.271598 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323886 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732502 4.781468 3.914705 4.691982 18 C 6.617666 4.331328 4.226764 3.662040 4.345549 19 C 10.276581 8.882834 8.851084 8.889263 9.228545 20 C 7.318157 5.298785 5.225766 4.916220 5.464049 21 C 8.292588 6.322791 6.462319 6.129745 6.764066 22 C 9.163268 7.398766 7.523042 7.323996 7.872313 23 C 9.165358 7.597204 7.555395 7.514812 7.903343 24 C 8.293579 6.771884 6.533121 6.569728 6.831550 25 C 7.327780 5.581748 5.284434 5.209910 5.523926 26 C 3.187210 2.502791 1.520213 2.534748 3.001528 27 C 3.555855 3.558565 2.529320 3.631781 3.688249 28 C 4.184577 4.691411 3.804238 4.784252 4.697961 29 C 4.495114 5.048623 4.346950 5.135721 5.138530 30 C 4.203075 4.366668 3.844396 4.425732 4.666689 31 C 3.554317 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595073 7.551896 33 H 1.080665 2.847930 3.525237 4.801866 5.820937 34 H 4.360275 2.662464 1.921359 2.473356 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080587 5.685863 5.840306 4.953290 5.697774 37 H 8.532661 6.468045 6.753795 6.299238 7.052737 38 H 9.994889 8.253506 8.483004 8.258007 8.858137 39 H 8.549769 7.241477 6.880629 7.045291 7.165098 40 H 6.793968 5.116299 4.578755 4.582250 4.736424 41 H 3.860269 3.802171 2.722792 3.875183 3.838266 42 H 5.319201 6.093754 5.431267 6.189509 6.109924 43 H 4.867435 5.049419 4.694512 5.099547 5.380122 44 H 2.728888 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187709 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451260 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797242 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715872 10.202887 6.705507 27 C 4.868910 7.214644 6.516518 10.420478 7.309296 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577103 8.976993 8.524247 12.810471 9.495459 30 C 5.864676 8.201587 7.933835 12.642360 9.045035 31 C 4.513857 6.829841 6.574511 11.406907 7.713146 32 H 6.755929 7.922122 7.025836 8.792077 7.098704 33 H 5.677229 7.564804 7.155648 11.189734 8.006913 34 H 2.414119 4.133192 3.109912 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862469 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648545 6.840816 42 H 7.644918 10.048518 9.604234 13.825682 10.568112 43 H 6.509879 8.765169 8.638857 13.542564 9.826034 44 H 3.360269 5.081037 4.953762 9.799818 6.063670 45 H 2.558333 3.871798 3.485468 8.044571 4.414994 46 H 2.756293 4.798088 4.169254 8.518661 5.050780 47 H 2.703064 4.532838 4.421248 9.433385 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968316 9.000096 8.949856 7.850091 6.650121 27 C 8.627751 9.521522 9.269804 8.058639 6.990211 28 C 10.014051 10.905865 10.628788 9.396878 8.355504 29 C 10.780570 11.773512 11.623185 10.445103 9.320357 30 C 10.267466 11.363727 11.377371 10.291976 9.074167 31 C 8.911807 10.034682 10.111073 9.076994 7.824281 32 H 7.857761 8.289005 8.012321 7.262531 6.775616 33 H 9.011313 9.968471 10.027298 9.136161 8.088021 34 H 5.030851 5.921354 5.768619 4.661694 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261492 5.278810 5.290275 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175353 8.952802 8.569355 7.307112 6.342392 42 H 11.859160 12.839657 12.659855 11.461980 10.360769 43 H 11.003044 12.152180 12.248666 11.208363 9.956997 44 H 7.009274 8.164468 8.485028 7.726634 6.497987 45 H 5.333814 6.431471 6.739754 6.042065 4.861272 46 H 6.415248 7.394214 7.256326 6.089868 4.862521 47 H 6.811410 7.960729 8.092713 7.110431 5.798614 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510032 5.415691 6.192595 6.978563 7.052515 33 H 3.027603 3.504097 3.871761 3.856793 3.417809 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271859 8.290301 9.587220 10.018906 9.199185 37 H 8.272502 9.073955 10.447291 11.099693 10.461636 38 H 9.975711 10.540553 11.925866 12.764767 12.310680 39 H 8.076081 8.098265 9.380646 10.521393 10.511076 40 H 5.840839 6.068437 7.411620 8.423084 8.265744 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958907 4.029716 45 H 3.453155 4.465322 5.684105 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491668 5.258170 47 H 4.009354 4.749059 5.679861 6.002818 5.434002 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367512 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980531 4.932080 0.000000 35 H 2.821924 7.100082 4.716075 3.479358 0.000000 36 H 7.828974 8.726825 8.489364 5.173016 5.219205 37 H 9.082144 8.318467 9.186211 5.559778 6.815246 38 H 10.966872 9.037742 10.804999 6.943635 8.936748 39 H 9.374894 7.315601 9.416683 4.961796 8.060793 40 H 7.074124 6.428910 7.512075 2.703584 5.604223 41 H 3.371227 5.059700 4.087946 3.175956 4.531262 42 H 3.392060 7.736267 4.618906 6.934167 6.071241 43 H 2.137743 7.857257 3.943005 6.552919 4.572523 44 H 2.796421 5.163136 2.685932 3.641472 2.566121 45 H 4.096027 4.612437 3.793749 2.552435 3.055010 46 H 4.260371 7.308496 6.156624 2.616858 3.063773 47 H 4.433686 8.528815 6.746335 3.864069 2.517577 48 H 3.080085 7.765530 5.621139 3.718297 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304075 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992853 7.244898 5.378721 42 H 11.087038 12.184219 13.835384 11.496066 9.443885 43 H 9.714277 11.113979 13.068406 11.479267 9.188698 44 H 5.967047 7.011937 8.965514 8.253123 6.074409 45 H 4.770644 5.427628 7.243603 6.626999 4.574450 46 H 5.814310 6.861338 8.425341 6.309381 3.968379 47 H 5.432834 7.012117 8.900825 7.515788 5.117378 48 H 6.732154 8.111852 9.907824 8.018692 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955475 4.508712 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523947 6.455651 6.093238 4.759039 4.400001 47 H 4.917066 6.926138 6.014924 4.912514 4.844433 48 H 3.562904 5.188876 4.586886 4.420659 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970042343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426008022 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2231 1235. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2345 1313. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000202 -0.000003043 -0.000001852 2 9 -0.000000500 -0.000001542 -0.000000990 3 9 0.000002196 0.000002692 0.000001277 4 8 0.000000622 0.000000868 0.000000217 5 7 -0.000002165 0.000000735 0.000000808 6 7 -0.000002115 0.000001311 0.000001285 7 7 -0.000002707 0.000002077 0.000001854 8 7 0.000000346 -0.000000939 -0.000000668 9 7 0.000000027 0.000001911 0.000001124 10 6 -0.000002756 0.000002430 0.000002077 11 6 -0.000002413 0.000001179 0.000001371 12 6 -0.000001409 -0.000000462 0.000000015 13 6 0.000000186 -0.000000084 -0.000000128 14 6 0.000000745 -0.000001316 -0.000000947 15 6 0.000002297 -0.000001039 -0.000001087 16 6 0.000000360 -0.000001681 -0.000001175 17 6 -0.000000415 -0.000002565 -0.000001628 18 6 0.000000023 -0.000001410 -0.000000812 19 6 0.000000346 0.000001193 0.000001048 20 6 0.000000008 -0.000000717 -0.000000403 21 6 -0.000000742 -0.000001075 -0.000000712 22 6 -0.000000722 -0.000000444 -0.000000140 23 6 -0.000000088 0.000000691 0.000000373 24 6 0.000000777 0.000001051 0.000000380 25 6 0.000000696 0.000000380 0.000000085 26 6 0.000000567 0.000000199 0.000000088 27 6 0.000001262 0.000001283 0.000000559 28 6 0.000001330 0.000001670 0.000000871 29 6 0.000001183 0.000000927 0.000000348 30 6 0.000000524 -0.000000175 -0.000000203 31 6 0.000000078 -0.000000432 -0.000000356 32 1 -0.000003006 0.000003039 0.000002503 33 1 -0.000002289 0.000000747 0.000000915 34 1 0.000000570 0.000000388 0.000000263 35 1 0.000000344 -0.000001978 -0.000001327 36 1 -0.000000663 -0.000003189 -0.000001910 37 1 -0.000001296 -0.000001940 -0.000000992 38 1 -0.000001235 -0.000000766 -0.000000219 39 1 0.000001380 0.000001859 0.000000962 40 1 0.000001318 0.000000684 0.000000174 41 1 0.000001464 0.000001874 0.000000934 42 1 0.000001377 0.000001224 0.000000539 43 1 0.000000163 -0.000000752 -0.000000510 44 1 -0.000001827 -0.000001026 -0.000000309 45 1 -0.000001699 -0.000000589 -0.000000034 46 1 0.000002724 -0.000000411 -0.000000794 47 1 0.000002727 -0.000001921 -0.000001762 48 1 0.000002608 -0.000000918 -0.000001109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003189 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000048 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= 4.46D-11 DEPred=-8.87D-12 R=-5.03D+00 Trust test=-5.03D+00 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.38772579D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976485D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 -0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 -0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 -0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 -0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 -0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 -0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 0.00000 0.00000 -0.00000 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D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000020 0.000004 NO Predicted change in Energy=-1.033982D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983397 6.705351 2 9 0 -2.015820 10.796383 2.824369 3 9 0 2.461927 9.478507 0.052754 4 8 0 1.049064 8.394231 4.505523 5 7 0 1.083578 11.158344 5.096595 6 7 0 2.107080 10.873411 5.928108 7 7 0 2.704410 12.485615 4.456993 8 7 0 -0.529294 7.361543 6.476197 9 7 0 3.815241 4.266419 11.913516 10 6 0 3.051365 11.696201 5.506304 11 6 0 1.457767 12.111904 4.225241 12 6 0 -0.144641 10.403711 5.144058 13 6 0 -0.084434 9.167515 4.203926 14 6 0 -1.387740 8.321464 4.371863 15 6 0 -1.376293 7.099202 3.446652 16 6 0 -1.519538 7.873709 5.799365 17 6 0 -2.201483 7.296358 8.061294 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016497 4.738408 11.211702 20 6 0 0.111992 6.451372 8.664039 21 6 0 -0.089767 6.418192 10.052230 22 6 0 0.857434 5.854177 10.892031 23 6 0 2.034937 5.317646 10.349718 24 6 0 2.252401 5.352656 8.964997 25 6 0 1.295644 5.915967 8.134337 26 6 0 0.061842 9.644871 2.768036 27 6 0 1.202561 9.324518 2.032186 28 6 0 1.349023 9.801982 0.737678 29 6 0 0.392159 10.601100 0.127939 30 6 0 -0.751289 10.927087 0.851525 31 6 0 -0.895471 10.448474 2.144774 32 1 0 4.023669 11.731613 5.978886 33 1 0 0.798714 12.498514 3.461030 34 1 0 0.851651 7.943407 5.351502 35 1 0 -2.242822 8.955941 4.124738 36 1 0 -2.739595 7.103875 8.978928 37 1 0 -0.985765 6.852631 10.484253 38 1 0 0.697632 5.833825 11.965117 39 1 0 3.164651 4.936617 8.549744 40 1 0 1.455228 5.938302 7.061678 41 1 0 1.971930 8.707474 2.479594 42 1 0 0.541109 10.957484 -0.885609 43 1 0 -1.532112 11.548535 0.425908 44 1 0 -0.974367 11.057402 4.872957 45 1 0 -0.277737 10.078343 6.177004 46 1 0 -0.497666 6.482880 3.650290 47 1 0 -2.273073 6.493704 3.600654 48 1 0 -1.346253 7.412242 2.399758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892333 0.000000 3 F 8.733682 5.428523 0.000000 4 O 4.622497 4.241477 4.795725 0.000000 5 N 5.413708 3.860090 5.491996 2.826814 0.000000 6 N 5.915557 5.161147 6.049087 3.047865 1.349132 7 N 7.603645 5.272527 5.338428 4.413837 2.190396 8 N 2.553814 5.229123 7.395239 2.727859 4.349754 9 N 9.344982 12.619600 13.025935 8.920142 10.071297 10 C 7.196432 5.803345 5.916655 3.989208 2.080706 11 C 6.559585 3.969742 5.035152 3.750559 1.344824 12 C 4.052607 3.006071 5.794098 2.422947 1.442306 13 C 4.016747 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985707 5.900287 2.441551 3.831519 15 C 3.744748 3.803338 5.649032 2.946296 5.024929 16 C 1.735412 4.199871 7.172933 2.922787 4.249580 17 C 1.715008 6.301589 9.520812 4.941142 5.873330 18 C 2.541795 6.309950 8.755334 4.027015 5.291366 19 C 8.184294 11.505244 12.136647 7.887248 9.074485 20 C 3.980050 7.583433 9.425496 4.684663 5.985501 21 C 4.700578 8.667192 10.764116 5.997302 6.957306 22 C 6.075185 9.887778 11.541234 6.875760 7.859542 23 C 6.759742 10.151654 11.114070 6.677720 7.912910 24 C 6.290349 9.249821 9.823168 5.530471 7.073662 25 C 4.973046 7.935995 8.908641 4.401237 6.062620 26 C 5.254618 2.376096 3.627787 2.357450 2.959178 27 C 6.423533 3.626557 2.351142 2.646958 3.573188 28 C 7.602387 4.082313 1.346221 4.033409 4.572782 29 C 7.848041 3.620391 2.355802 4.946214 5.047388 30 C 6.926010 2.346963 3.614024 4.796700 4.630425 31 C 5.593397 1.355755 4.073021 3.684327 3.624058 32 H 7.990449 6.877577 6.529515 4.707143 3.122693 33 H 6.731185 3.350252 4.847995 4.242496 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233355 35 H 2.858690 2.264887 6.244100 3.361105 4.106096 36 H 2.451175 7.213672 10.600532 6.002525 6.791751 37 H 4.426989 8.676866 11.295927 6.500944 7.200570 38 H 6.776864 10.749097 12.581766 7.894602 8.699198 39 H 7.115726 9.692990 9.660301 5.725952 7.413838 40 H 4.911151 7.321469 7.916534 3.567981 5.590037 41 H 6.561848 4.514926 2.593094 2.248153 3.693863 42 H 8.886862 4.508634 2.599507 5.991042 6.010107 43 H 7.367732 2.559750 4.514045 5.766746 5.367439 44 H 4.110065 2.312892 6.126612 3.364782 2.072521 45 H 3.472006 3.844045 6.735874 2.718545 2.046183 46 H 4.221933 4.646853 5.538522 2.603278 5.143160 47 H 3.518580 4.379708 6.626980 3.932859 5.938334 48 H 4.645939 3.475777 4.927486 3.337078 5.216348 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425391 6.386717 0.000000 9 N 9.077184 11.152976 7.617035 0.000000 10 C 1.321581 1.358163 5.705355 9.840606 0.000000 11 C 2.203458 1.321926 5.619711 11.234718 2.086501 12 C 2.430144 3.594924 3.343253 9.958543 3.466441 13 C 3.268886 4.341830 2.936435 9.933075 4.233636 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704048 6.832743 3.156639 10.327849 6.706618 16 C 4.708200 6.396357 1.304223 8.880048 5.965776 17 C 5.992454 7.999198 2.304994 7.760226 7.312934 18 C 5.202798 7.317350 1.376159 6.856218 6.506629 19 C 8.147494 10.283128 6.471359 1.163318 8.997981 20 C 5.569571 7.799485 2.454855 5.389543 6.791129 21 C 6.456276 8.713653 3.724394 4.831521 7.641305 22 C 7.169020 9.423216 4.867726 3.508992 8.243095 23 C 7.100870 9.303343 5.075132 2.592301 8.073274 24 C 6.302582 8.450179 4.238818 3.509436 7.269213 25 C 5.486540 7.659488 2.858237 4.832346 6.587884 26 C 3.959592 4.231498 4.394711 11.254135 4.543492 27 C 4.288989 4.257673 5.157695 11.403997 4.594829 28 C 5.353800 4.782496 6.512635 12.713145 5.406092 29 C 6.054508 5.257244 7.186389 13.811064 6.098970 30 C 5.826221 5.231660 6.663281 13.696180 6.059595 31 C 4.848660 4.738718 5.331459 12.483466 5.332375 32 H 2.100572 2.150609 6.330427 9.538994 1.081648 33 H 3.230984 2.150299 6.102729 12.178314 3.146632 34 H 3.239367 4.986434 1.873637 8.084747 4.352720 35 H 5.084337 6.086386 3.317777 10.925054 6.119327 36 H 6.856177 8.890907 3.348953 7.721970 8.166015 37 H 6.818417 9.037465 4.065940 5.637459 8.033589 38 H 7.989333 10.229633 5.828166 3.489829 9.034587 39 H 6.575481 8.599408 4.881096 3.491045 7.413996 40 H 5.105408 7.156267 2.511320 5.648468 6.174159 41 H 4.074530 4.326776 4.903110 10.588657 4.388467 42 H 6.991858 5.963091 8.262732 14.809048 6.906782 43 H 6.631268 5.922490 7.425802 14.614669 6.844012 44 H 3.262286 3.968151 4.053127 10.891614 4.125010 45 H 2.526150 4.200786 2.744777 9.134467 3.761678 46 H 5.590162 6.851051 2.959527 9.580959 6.574125 47 H 6.616994 7.836559 3.473133 10.541918 7.684212 48 H 6.029465 6.810228 4.157805 11.271593 6.880551 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323893 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810790 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953079 2.505770 1.501871 2.481056 17 C 7.162046 4.732494 4.781465 3.914705 4.691986 18 C 6.617675 4.331325 4.226762 3.662040 4.345549 19 C 10.276610 8.882835 8.851084 8.889262 9.228540 20 C 7.318173 5.298784 5.225765 4.916219 5.464047 21 C 8.292589 6.322779 6.462311 6.129743 6.764066 22 C 9.163276 7.398757 7.523035 7.323994 7.872312 23 C 9.165385 7.597204 7.555394 7.514811 7.903338 24 C 8.293622 6.771893 6.533126 6.569727 6.831543 25 C 7.327820 5.581759 5.284440 5.209910 5.523919 26 C 3.187210 2.502790 1.520213 2.534750 3.001530 27 C 3.555860 3.558561 2.529320 3.631785 3.688256 28 C 4.184574 4.691407 3.804238 4.784256 4.697969 29 C 4.495101 5.048620 4.346950 5.135725 5.138537 30 C 4.203056 4.366668 3.844397 4.425734 4.666692 31 C 3.554303 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453659 5.157673 6.595073 7.551890 33 H 1.080665 2.847929 3.525251 4.801868 5.820947 34 H 4.360299 2.662466 1.921360 2.473356 3.050389 35 H 4.864624 2.745435 2.170178 1.093068 2.158276 36 H 8.080579 5.685854 5.840303 4.953290 5.697780 37 H 8.532645 6.468024 6.753783 6.299235 7.052740 38 H 9.994887 8.253492 8.482995 8.258004 8.858138 39 H 8.549826 7.241493 6.880638 7.045291 7.165089 40 H 6.794023 5.116319 4.578768 4.582251 4.736413 41 H 3.860284 3.802166 2.722791 3.875186 3.838273 42 H 5.319185 6.093751 5.431267 6.189514 6.109931 43 H 4.867412 5.049420 4.694513 5.099549 5.380124 44 H 2.728880 1.090528 2.193457 2.811997 4.226492 45 H 3.310095 1.091126 2.181745 2.752683 4.187712 46 H 5.986668 4.210568 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032218 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942847 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850550 6.217454 5.715872 10.202885 6.705506 27 C 4.868912 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752678 8.693908 29 C 6.577105 8.976994 8.524247 12.810468 9.495459 30 C 5.864678 8.201586 7.933836 12.642358 9.045035 31 C 4.513858 6.829840 6.574511 11.406907 7.713146 32 H 6.755945 7.922148 7.025869 8.792138 7.098747 33 H 5.677228 7.564789 7.155649 11.189759 8.006923 34 H 2.414120 4.133191 3.109912 7.021433 3.707582 35 H 2.121024 4.272282 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824488 2.746924 2.727942 4.584455 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409026 39 H 6.175169 5.882377 4.631258 2.673436 3.409732 40 H 3.766758 4.026796 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648540 6.840814 42 H 7.644921 10.048519 9.604235 13.825679 10.568111 43 H 6.509881 8.765169 8.638858 13.542564 9.826035 44 H 3.360259 5.081019 4.953750 9.799814 6.063661 45 H 2.558338 3.871793 3.485466 8.044567 4.414991 46 H 2.756293 4.798093 4.169254 8.518655 5.050778 47 H 2.703065 4.532845 4.421250 9.433380 5.597160 48 H 3.435157 5.726939 5.397136 10.189864 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968308 9.000090 8.949854 7.850095 6.650126 27 C 8.627743 9.521513 9.269801 8.058642 6.990216 28 C 10.014042 10.905856 10.628785 9.396881 8.355508 29 C 10.780563 11.773505 11.623182 10.445107 9.320362 30 C 10.267460 11.363721 11.377370 10.291981 9.074172 31 C 8.911802 10.034677 10.111073 9.076999 7.824287 32 H 7.857795 8.289046 8.012378 7.262599 6.775679 33 H 9.011306 9.968471 10.027319 9.136199 8.088056 34 H 5.030845 5.921349 5.768618 4.661699 3.471572 35 H 6.797866 8.064042 8.383722 7.524547 6.151347 36 H 2.940021 4.261493 5.278809 5.290272 4.290409 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150553 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175343 8.952793 8.569350 7.307115 6.342396 42 H 11.859153 12.839649 12.659853 11.461983 10.360774 43 H 11.003039 12.152175 12.248666 11.208367 9.957002 44 H 7.009255 8.164452 8.485023 7.726638 6.497991 45 H 5.333800 6.431459 6.739750 6.042071 4.861280 46 H 6.415248 7.394212 7.256321 6.089859 4.862513 47 H 6.811414 7.960731 8.092708 7.110420 5.798603 48 H 7.818390 8.910807 8.889412 7.764957 6.488748 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382791 2.726834 2.397688 1.386489 32 H 5.510003 5.415644 6.192533 6.978503 7.052469 33 H 3.027622 3.504131 3.871791 3.856807 3.417808 34 H 3.192660 3.612266 4.998905 5.878782 5.632189 35 H 2.761655 4.047874 5.008923 5.062022 4.101708 36 H 7.271856 8.290300 9.587220 10.018906 9.199185 37 H 8.272490 9.073942 10.447278 11.099681 10.461626 38 H 9.975701 10.540541 11.925853 12.764756 12.310671 39 H 8.076090 8.098273 9.380653 10.521401 10.511084 40 H 5.840851 6.068450 7.411631 8.423095 8.265754 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906603 4.958912 4.029723 45 H 3.453155 4.465316 5.684100 6.108455 5.413442 46 H 3.330106 3.685639 4.786440 5.491673 5.258173 47 H 4.009356 4.749066 5.679870 6.002825 5.434006 48 H 2.665144 3.207548 3.967101 4.283930 3.886534 31 32 33 34 35 31 C 0.000000 32 H 6.367480 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980544 4.932107 0.000000 35 H 2.821926 7.100080 4.716065 3.479359 0.000000 36 H 7.828972 8.726853 8.489344 5.173015 5.219205 37 H 9.082133 8.318487 9.186186 5.559768 6.815243 38 H 10.966864 9.037776 10.804989 6.943627 8.936746 39 H 9.374903 7.315682 9.416738 4.961805 8.060794 40 H 7.074135 6.428980 7.512127 2.703600 5.604225 41 H 3.371227 5.059654 4.087986 3.175954 4.531265 42 H 3.392061 7.736200 4.618918 6.934166 6.071246 43 H 2.137743 7.857213 3.942991 6.552919 4.572526 44 H 2.796427 5.163139 2.685918 3.641471 2.566115 45 H 4.096032 4.612445 3.793743 2.552435 3.055019 46 H 4.260371 7.308490 6.156644 2.616853 3.063772 47 H 4.433688 8.528813 6.746340 3.864066 2.517577 48 H 3.080086 7.765513 5.621151 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324875 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757199 4.302147 4.962720 2.477870 0.000000 41 H 8.186046 8.732867 9.992840 7.244907 5.378735 42 H 11.087039 12.184208 13.835373 11.496073 9.443896 43 H 9.714277 11.113969 13.068398 11.479275 9.188708 44 H 5.967026 7.011908 8.965493 8.253135 6.074422 45 H 4.770638 5.427606 7.243585 6.627011 4.574467 46 H 5.814316 6.861342 8.425341 6.309370 3.968366 47 H 5.432843 7.012127 8.900830 7.515773 5.117361 48 H 6.732159 8.111853 9.907823 8.018684 5.635094 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955480 4.508719 0.000000 45 H 4.539948 7.164071 6.067127 1.773242 0.000000 46 H 3.523954 6.455657 6.093240 4.759034 4.400001 47 H 4.917073 6.926147 6.014928 4.912508 4.844439 48 H 3.562912 5.188884 4.586889 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327420 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970939993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426905314 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000013 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 1462. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3122 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2355 79. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000261 -0.000002999 -0.000001953 2 9 -0.000000486 -0.000001567 -0.000000814 3 9 0.000002067 0.000002701 0.000001351 4 8 0.000000634 0.000000648 0.000000542 5 7 -0.000001848 0.000000654 0.000000910 6 7 -0.000002432 0.000001558 0.000001392 7 7 -0.000002895 0.000002310 0.000002024 8 7 0.000000494 -0.000000856 -0.000000645 9 7 0.000000152 0.000001862 0.000001236 10 6 -0.000002661 0.000002122 0.000001942 11 6 -0.000002384 0.000001090 0.000001028 12 6 -0.000001411 -0.000000211 0.000000091 13 6 0.000000061 -0.000000213 -0.000000123 14 6 0.000000783 -0.000001229 -0.000001002 15 6 0.000002303 -0.000001202 -0.000001254 16 6 0.000000413 -0.000001586 -0.000001048 17 6 -0.000000310 -0.000002605 -0.000001516 18 6 0.000000016 -0.000001424 -0.000001030 19 6 -0.000000093 0.000001391 0.000000698 20 6 0.000000018 -0.000000721 -0.000000534 21 6 -0.000000674 -0.000001165 -0.000000474 22 6 -0.000000728 -0.000000436 -0.000000148 23 6 0.000000167 0.000000597 0.000000362 24 6 0.000000793 0.000001041 0.000000597 25 6 0.000000777 0.000000383 0.000000111 26 6 0.000000474 0.000000220 -0.000000025 27 6 0.000001083 0.000001324 0.000000669 28 6 0.000001645 0.000001610 0.000000649 29 6 0.000001096 0.000000935 0.000000400 30 6 0.000000398 -0.000000137 -0.000000169 31 6 0.000000278 -0.000000566 -0.000000344 32 1 -0.000002987 0.000003042 0.000002572 33 1 -0.000002263 0.000000708 0.000000907 34 1 0.000000534 0.000000534 0.000000086 35 1 0.000000377 -0.000001951 -0.000001330 36 1 -0.000000769 -0.000003182 -0.000001904 37 1 -0.000001328 -0.000001964 -0.000000990 38 1 -0.000001267 -0.000000777 -0.000000264 39 1 0.000001351 0.000001905 0.000000936 40 1 0.000001329 0.000000678 0.000000197 41 1 0.000001467 0.000001887 0.000000904 42 1 0.000001400 0.000001227 0.000000487 43 1 0.000000187 -0.000000744 -0.000000521 44 1 -0.000001824 -0.000001003 -0.000000264 45 1 -0.000001716 -0.000000693 -0.000000127 46 1 0.000002702 -0.000000399 -0.000000785 47 1 0.000002735 -0.000001879 -0.000001743 48 1 0.000002602 -0.000000918 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003182 RMS 0.000001353 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 0.000000047 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -5.82D-11 DEPred=-1.03D-11 R= 5.63D+00 Trust test= 5.63D+00 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-3.44640378D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.077152D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983389 6.705346 2 9 0 -2.015821 10.796391 2.824373 3 9 0 2.461906 9.478492 0.052737 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107067 10.873409 5.928142 7 7 0 2.704442 12.485586 4.457016 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815246 4.266436 11.913518 10 6 0 3.051368 11.696185 5.506346 11 6 0 1.457801 12.111880 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084435 9.167519 4.203923 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446650 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201484 7.296351 8.061289 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211703 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089775 6.418178 10.052226 22 6 0 0.857428 5.854167 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252416 5.352685 8.964999 25 6 0 1.295658 5.915993 8.134338 26 6 0 0.061837 9.644873 2.768031 27 6 0 1.202550 9.324513 2.032176 28 6 0 1.349008 9.801974 0.737666 29 6 0 0.392144 10.601094 0.127930 30 6 0 -0.751300 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144772 32 1 0 4.023662 11.731597 5.978948 33 1 0 0.798768 12.498483 3.461010 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955947 4.124738 36 1 0 -2.739598 7.103861 8.978921 37 1 0 -0.985782 6.852600 10.484247 38 1 0 0.697618 5.833801 11.965113 39 1 0 3.164674 4.936662 8.549748 40 1 0 1.455249 5.938340 7.061680 41 1 0 1.971919 8.707467 2.479581 42 1 0 0.541090 10.957475 -0.885619 43 1 0 -1.532122 11.548537 0.425907 44 1 0 -0.974359 11.057414 4.872949 45 1 0 -0.277747 10.078347 6.176999 46 1 0 -0.497671 6.482884 3.650286 47 1 0 -2.273078 6.493710 3.600654 48 1 0 -1.346260 7.412246 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622498 4.241475 4.795728 0.000000 5 N 5.413712 3.860098 5.492014 2.826806 0.000000 6 N 5.915546 5.161155 6.049140 3.047873 1.349132 7 N 7.603649 5.272550 5.338456 4.413818 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349740 9 N 9.344982 12.619597 13.025944 8.920143 10.071277 10 C 7.196424 5.803362 5.916712 3.989204 2.080706 11 C 6.559598 3.969760 5.035152 3.750535 1.344824 12 C 4.052616 3.006065 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744741 3.803339 5.649022 2.946299 5.024929 16 C 1.735412 4.199870 7.172930 2.922786 4.249574 17 C 1.715008 6.301590 9.520811 4.941144 5.873329 18 C 2.541795 6.309949 8.755334 4.027015 5.291357 19 C 8.184294 11.505241 12.136654 7.887249 9.074466 20 C 3.980050 7.583431 9.425498 4.684663 5.985487 21 C 4.700577 8.667195 10.764125 5.997309 6.957305 22 C 6.075184 9.887780 11.541244 6.875766 7.859537 23 C 6.759742 10.151651 11.114075 6.677721 7.912891 24 C 6.290350 9.249814 9.823166 5.530465 7.073631 25 C 4.973048 7.935988 8.908637 4.401229 6.062589 26 C 5.254619 2.376095 3.627787 2.357451 2.959187 27 C 6.423532 3.626557 2.351142 2.646960 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848039 3.620392 2.355802 4.946215 5.047406 30 C 6.926009 2.346963 3.614025 4.796701 4.630442 31 C 5.593398 1.355755 4.073021 3.684327 3.624070 32 H 7.990434 6.877595 6.529590 4.707145 3.122692 33 H 6.731209 3.350273 4.847959 4.242464 2.133606 34 H 4.078723 4.769511 5.746849 0.978721 3.233342 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213674 10.600532 6.002527 6.791753 37 H 4.426988 8.676874 11.295940 6.500955 7.200581 38 H 6.776863 10.749101 12.581780 7.894611 8.699201 39 H 7.115727 9.692980 9.660295 5.725942 7.413796 40 H 4.911154 7.321459 7.916522 3.567964 5.589994 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886859 4.508634 2.599507 5.991044 6.010127 43 H 7.367732 2.559751 4.514045 5.766747 5.367455 44 H 4.110086 2.312885 6.126610 3.364782 2.072522 45 H 3.472008 3.844033 6.735882 2.718548 2.046182 46 H 4.221926 4.646855 5.538513 2.603281 5.143157 47 H 3.518569 4.379710 6.626969 3.932861 5.938333 48 H 4.645934 3.475780 4.927474 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425370 6.386694 0.000000 9 N 9.077153 11.152926 7.617035 0.000000 10 C 1.321581 1.358163 5.705329 9.840556 0.000000 11 C 2.203459 1.321926 5.619694 11.234686 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268895 4.341827 2.936434 9.933076 4.233642 14 C 4.598705 5.838929 2.467103 10.019529 5.690470 15 C 5.704055 6.832742 3.156643 10.327855 6.706622 16 C 4.708186 6.396348 1.304223 8.880048 5.965763 17 C 5.992435 7.999191 2.304994 7.760226 7.312915 18 C 5.202775 7.317330 1.376159 6.856218 6.506602 19 C 8.147463 10.283080 6.471359 1.163318 8.997932 20 C 5.569543 7.799455 2.454855 5.389543 6.791093 21 C 6.456258 8.713638 3.724396 4.831521 7.641280 22 C 7.168999 9.423193 4.867727 3.508992 8.243064 23 C 7.100839 9.303299 5.075133 2.592301 8.073226 24 C 6.302541 8.450120 4.238818 3.509436 7.269154 25 C 5.486498 7.659434 2.858236 4.832347 6.587828 26 C 3.959618 4.231511 4.394710 11.254137 4.543517 27 C 4.289030 4.257688 5.157694 11.404001 4.594867 28 C 5.353846 4.782524 6.512634 12.713150 5.406142 29 C 6.054550 5.257282 7.186386 13.811068 6.099021 30 C 5.826252 5.231697 6.663279 13.696182 6.059636 31 C 4.848682 4.738743 5.331457 12.483467 5.332404 32 H 2.100572 2.150610 6.330398 9.538930 1.081648 33 H 3.230984 2.150300 6.102717 12.178286 3.146632 34 H 3.239361 4.986409 1.873634 8.084749 4.352703 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856158 8.890903 3.348953 7.721971 8.165996 37 H 6.818410 9.037467 4.065943 5.637458 8.033579 38 H 7.989319 10.229620 5.828168 3.489828 9.034564 39 H 6.575432 8.599333 4.881095 3.491046 7.413924 40 H 5.105358 7.156199 2.511319 5.648467 6.174093 41 H 4.074573 4.326780 4.903109 10.588663 4.388502 42 H 6.991902 5.963134 8.262730 14.809053 6.906838 43 H 6.631296 5.922531 7.425801 14.614670 6.844052 44 H 3.262282 3.968155 4.053133 10.891617 4.125010 45 H 2.526141 4.200784 2.744772 9.134471 3.761672 46 H 5.590170 6.851042 2.959531 9.580966 6.574127 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029479 6.810233 4.157808 11.271599 6.880564 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732502 4.781468 3.914705 4.691982 18 C 6.617665 4.331328 4.226764 3.662040 4.345549 19 C 10.276580 8.882834 8.851085 8.889264 9.228545 20 C 7.318156 5.298785 5.225766 4.916220 5.464049 21 C 8.292587 6.322790 6.462319 6.129745 6.764066 22 C 9.163267 7.398766 7.523042 7.323996 7.872313 23 C 9.165357 7.597204 7.555395 7.514812 7.903343 24 C 8.293578 6.771884 6.533122 6.569728 6.831550 25 C 7.327779 5.581748 5.284434 5.209910 5.523926 26 C 3.187210 2.502791 1.520213 2.534748 3.001528 27 C 3.555855 3.558565 2.529320 3.631781 3.688249 28 C 4.184577 4.691411 3.804238 4.784252 4.697961 29 C 4.495115 5.048623 4.346950 5.135721 5.138530 30 C 4.203076 4.366668 3.844396 4.425732 4.666688 31 C 3.554317 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551896 33 H 1.080665 2.847930 3.525236 4.801866 5.820937 34 H 4.360274 2.662464 1.921359 2.473356 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080587 5.685863 5.840306 4.953290 5.697774 37 H 8.532660 6.468044 6.753795 6.299238 7.052737 38 H 9.994888 8.253506 8.483004 8.258007 8.858137 39 H 8.549768 7.241477 6.880629 7.045291 7.165098 40 H 6.793967 5.116299 4.578755 4.582250 4.736424 41 H 3.860269 3.802171 2.722792 3.875183 3.838266 42 H 5.319202 6.093754 5.431267 6.189509 6.109923 43 H 4.867436 5.049419 4.694512 5.099547 5.380122 44 H 2.728888 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760415 2.481901 3.717278 1.402952 26 C 3.850549 6.217455 5.715872 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420478 7.309296 28 C 6.129235 8.515844 7.875813 11.752683 8.693910 29 C 6.577102 8.976993 8.524247 12.810472 9.495459 30 C 5.864675 8.201587 7.933835 12.642360 9.045035 31 C 4.513856 6.829841 6.574511 11.406908 7.713146 32 H 6.755929 7.922120 7.025834 8.792075 7.098702 33 H 5.677229 7.564804 7.155648 11.189733 8.006912 34 H 2.414118 4.133192 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862469 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648546 6.840816 42 H 7.644918 10.048518 9.604234 13.825683 10.568112 43 H 6.509879 8.765169 8.638857 13.542564 9.826034 44 H 3.360270 5.081037 4.953762 9.799818 6.063670 45 H 2.558332 3.871798 3.485468 8.044571 4.414994 46 H 2.756293 4.798088 4.169254 8.518661 5.050780 47 H 2.703064 4.532838 4.421248 9.433385 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968315 9.000096 8.949856 7.850091 6.650121 27 C 8.627751 9.521522 9.269804 8.058639 6.990211 28 C 10.014051 10.905865 10.628789 9.396879 8.355504 29 C 10.780570 11.773512 11.623185 10.445103 9.320357 30 C 10.267466 11.363727 11.377371 10.291976 9.074167 31 C 8.911807 10.034682 10.111073 9.076994 7.824281 32 H 7.857759 8.289003 8.012319 7.262529 6.775615 33 H 9.011313 9.968470 10.027297 9.136160 8.088020 34 H 5.030851 5.921354 5.768619 4.661695 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261491 5.278810 5.290275 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175353 8.952803 8.569355 7.307112 6.342392 42 H 11.859160 12.839657 12.659856 11.461980 10.360769 43 H 11.003044 12.152180 12.248667 11.208363 9.956997 44 H 7.009274 8.164468 8.485028 7.726635 6.497987 45 H 5.333813 6.431471 6.739754 6.042065 4.861273 46 H 6.415248 7.394214 7.256326 6.089868 4.862521 47 H 6.811410 7.960729 8.092713 7.110431 5.798614 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510033 5.415693 6.192597 6.978565 7.052517 33 H 3.027603 3.504096 3.871761 3.856793 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271858 8.290301 9.587220 10.018905 9.199185 37 H 8.272502 9.073955 10.447291 11.099693 10.461636 38 H 9.975711 10.540553 11.925866 12.764767 12.310680 39 H 8.076082 8.098265 9.380646 10.521393 10.511076 40 H 5.840839 6.068437 7.411620 8.423084 8.265744 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958907 4.029716 45 H 3.453155 4.465322 5.684105 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491668 5.258170 47 H 4.009353 4.749059 5.679861 6.002817 5.434002 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367513 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980530 4.932079 0.000000 35 H 2.821924 7.100082 4.716076 3.479358 0.000000 36 H 7.828974 8.726824 8.489365 5.173016 5.219205 37 H 9.082143 8.318464 9.186211 5.559778 6.815246 38 H 10.966872 9.037739 10.804998 6.943635 8.936748 39 H 9.374894 7.315600 9.416682 4.961797 8.060793 40 H 7.074124 6.428909 7.512075 2.703584 5.604223 41 H 3.371227 5.059702 4.087944 3.175956 4.531262 42 H 3.392060 7.736270 4.618906 6.934167 6.071241 43 H 2.137743 7.857259 3.943006 6.552919 4.572523 44 H 2.796421 5.163136 2.685932 3.641472 2.566121 45 H 4.096027 4.612437 3.793749 2.552435 3.055009 46 H 4.260371 7.308496 6.156624 2.616858 3.063773 47 H 4.433686 8.528815 6.746335 3.864069 2.517577 48 H 3.080085 7.765530 5.621139 3.718297 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304075 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992853 7.244899 5.378722 42 H 11.087038 12.184219 13.835384 11.496066 9.443885 43 H 9.714277 11.113978 13.068406 11.479267 9.188699 44 H 5.967047 7.011937 8.965514 8.253123 6.074410 45 H 4.770644 5.427628 7.243602 6.626999 4.574450 46 H 5.814310 6.861339 8.425341 6.309382 3.968379 47 H 5.432834 7.012117 8.900825 7.515788 5.117379 48 H 6.732154 8.111852 9.907824 8.018693 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955475 4.508712 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523947 6.455651 6.093238 4.759040 4.400000 47 H 4.917065 6.926138 6.014924 4.912514 4.844433 48 H 3.562904 5.188875 4.586886 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969998506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425964199 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000013 -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 1655. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2949 891. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000153 -0.000003062 -0.000001832 2 9 -0.000000511 -0.000001540 -0.000000982 3 9 0.000002188 0.000002694 0.000001285 4 8 0.000000641 0.000000877 0.000000191 5 7 -0.000002277 0.000000762 0.000000739 6 7 -0.000001994 0.000001252 0.000001382 7 7 -0.000002783 0.000001988 0.000001885 8 7 0.000000406 -0.000000946 -0.000000711 9 7 0.000000087 0.000001875 0.000001176 10 6 -0.000002758 0.000002514 0.000002015 11 6 -0.000002274 0.000001274 0.000001355 12 6 -0.000001456 -0.000000525 0.000000000 13 6 0.000000201 -0.000000096 -0.000000106 14 6 0.000000750 -0.000001325 -0.000000937 15 6 0.000002296 -0.000001030 -0.000001075 16 6 0.000000276 -0.000001653 -0.000001210 17 6 -0.000000454 -0.000002545 -0.000001658 18 6 -0.000000049 -0.000001411 -0.000000740 19 6 0.000000025 0.000001385 0.000000764 20 6 0.000000017 -0.000000715 -0.000000398 21 6 -0.000000730 -0.000001089 -0.000000628 22 6 -0.000000518 -0.000000539 -0.000000214 23 6 0.000000016 0.000000627 0.000000486 24 6 0.000000765 0.000001032 0.000000604 25 6 0.000000781 0.000000336 0.000000079 26 6 0.000000555 0.000000204 0.000000113 27 6 0.000001315 0.000001275 0.000000516 28 6 0.000001303 0.000001689 0.000000864 29 6 0.000001190 0.000000916 0.000000364 30 6 0.000000558 -0.000000182 -0.000000229 31 6 0.000000047 -0.000000400 -0.000000380 32 1 -0.000003027 0.000003029 0.000002500 33 1 -0.000002297 0.000000733 0.000000926 34 1 0.000000565 0.000000377 0.000000286 35 1 0.000000341 -0.000001972 -0.000001328 36 1 -0.000000646 -0.000003189 -0.000001915 37 1 -0.000001313 -0.000001927 -0.000001001 38 1 -0.000001258 -0.000000750 -0.000000263 39 1 0.000001338 0.000001881 0.000000947 40 1 0.000001307 0.000000693 0.000000145 41 1 0.000001463 0.000001871 0.000000942 42 1 0.000001373 0.000001221 0.000000551 43 1 0.000000162 -0.000000755 -0.000000504 44 1 -0.000001836 -0.000001014 -0.000000323 45 1 -0.000001697 -0.000000588 -0.000000008 46 1 0.000002729 -0.000000414 -0.000000794 47 1 0.000002728 -0.000001921 -0.000001762 48 1 0.000002609 -0.000000915 -0.000001114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003189 RMS 0.000001353 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 0.000000052 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 3.55D-11 DEPred=-1.08D-11 R=-3.29D+00 Trust test=-3.29D+00 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-3.97764454D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976485D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 -0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 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2.09360 A59 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A60 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A61 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09289 A62 2.10195 -0.00000 0.00000 0.00000 0.00000 2.10195 A63 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A64 2.08247 -0.00000 0.00000 -0.00000 -0.00000 2.08247 A65 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A66 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A67 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A68 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 A69 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A70 2.08740 -0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A72 2.07060 -0.00000 0.00000 -0.00000 -0.00000 2.07060 A73 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A74 2.13564 0.00000 0.00000 0.00000 0.00000 2.13564 A75 2.06335 0.00000 0.00000 -0.00000 -0.00000 2.06335 A76 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A77 2.11957 -0.00000 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0.00000 -3.13811 D30 0.94239 -0.00000 0.00000 0.00002 0.00002 0.94241 D31 3.06481 0.00000 0.00000 0.00002 0.00002 3.06483 D32 -1.10528 0.00000 0.00000 0.00002 0.00002 -1.10527 D33 3.06356 -0.00000 0.00000 0.00001 0.00001 3.06357 D34 -1.09720 -0.00000 0.00000 0.00001 0.00001 -1.09719 D35 1.01588 0.00000 0.00000 0.00001 0.00001 1.01590 D36 -1.12137 -0.00000 0.00000 0.00001 0.00001 -1.12136 D37 1.00105 0.00000 0.00000 0.00001 0.00001 1.00107 D38 3.11414 0.00000 0.00000 0.00001 0.00001 3.11415 D39 -1.03981 0.00000 0.00000 0.00000 0.00000 -1.03980 D40 1.07956 0.00000 0.00000 0.00000 0.00000 1.07956 D41 -3.13750 0.00000 0.00000 0.00000 0.00000 -3.13750 D42 3.12906 0.00000 0.00000 0.00000 0.00000 3.12906 D43 -1.03476 0.00000 0.00000 0.00000 0.00000 -1.03476 D44 1.03137 0.00000 0.00000 0.00000 0.00000 1.03137 D45 1.03306 -0.00000 0.00000 0.00000 0.00000 1.03306 D46 -3.13076 0.00000 0.00000 0.00000 0.00000 -3.13076 D47 -1.06463 -0.00000 0.00000 0.00000 0.00000 -1.06463 D48 -0.03481 0.00000 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0.00000 0.00000 3.14020 D85 0.00686 -0.00000 0.00000 0.00000 0.00000 0.00686 D86 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D87 -3.11517 0.00000 0.00000 0.00000 0.00000 -3.11517 D88 0.01639 0.00000 0.00000 0.00000 0.00000 0.01639 D89 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D90 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D91 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D94 0.00359 0.00000 0.00000 0.00000 0.00000 0.00359 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13286 -0.00000 0.00000 -0.00000 -0.00000 -3.13286 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.10343 0.00000 0.00000 0.00000 0.00000 -3.10343 D102 0.03222 0.00000 0.00000 0.00000 0.00000 0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000022 0.000004 NO Predicted change in Energy=-1.238927D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995617 7.983398 6.705352 2 9 0 -2.015820 10.796382 2.824369 3 9 0 2.461928 9.478508 0.052756 4 8 0 1.049064 8.394231 4.505523 5 7 0 1.083578 11.158345 5.096594 6 7 0 2.107081 10.873412 5.928105 7 7 0 2.704407 12.485619 4.456990 8 7 0 -0.529294 7.361542 6.476197 9 7 0 3.815239 4.266416 11.913515 10 6 0 3.051365 11.696204 5.506301 11 6 0 1.457764 12.111906 4.225240 12 6 0 -0.144641 10.403711 5.144059 13 6 0 -0.084433 9.167515 4.203927 14 6 0 -1.387739 8.321464 4.371864 15 6 0 -1.376292 7.099202 3.446652 16 6 0 -1.519538 7.873709 5.799365 17 6 0 -2.201483 7.296360 8.061295 18 6 0 -0.888086 7.035864 7.764226 19 6 0 3.016496 4.738406 11.211701 20 6 0 0.111992 6.451372 8.664040 21 6 0 -0.089767 6.418192 10.052231 22 6 0 0.857435 5.854177 10.892031 23 6 0 2.034936 5.317645 10.349718 24 6 0 2.252399 5.352653 8.964997 25 6 0 1.295643 5.915965 8.134337 26 6 0 0.061842 9.644871 2.768036 27 6 0 1.202562 9.324518 2.032187 28 6 0 1.349025 9.801983 0.737679 29 6 0 0.392161 10.601100 0.127940 30 6 0 -0.751288 10.927086 0.851525 31 6 0 -0.895470 10.448474 2.144774 32 1 0 4.023669 11.731617 5.978880 33 1 0 0.798709 12.498516 3.461031 34 1 0 0.851651 7.943407 5.351503 35 1 0 -2.242821 8.955941 4.124738 36 1 0 -2.739594 7.103877 8.978929 37 1 0 -0.985764 6.852634 10.484254 38 1 0 0.697634 5.833826 11.965118 39 1 0 3.164648 4.936612 8.549743 40 1 0 1.455226 5.938299 7.061678 41 1 0 1.971931 8.707475 2.479595 42 1 0 0.541111 10.957484 -0.885608 43 1 0 -1.532111 11.548534 0.425908 44 1 0 -0.974368 11.057401 4.872958 45 1 0 -0.277736 10.078343 6.177005 46 1 0 -0.497665 6.482880 3.650291 47 1 0 -2.273072 6.493703 3.600654 48 1 0 -1.346252 7.412241 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892332 0.000000 3 F 8.733682 5.428523 0.000000 4 O 4.622497 4.241477 4.795725 0.000000 5 N 5.413707 3.860089 5.491995 2.826815 0.000000 6 N 5.915558 5.161146 6.049083 3.047865 1.349132 7 N 7.603644 5.272525 5.338426 4.413839 2.190396 8 N 2.553814 5.229124 7.395239 2.727859 4.349755 9 N 9.344982 12.619600 13.025934 8.920141 10.071300 10 C 7.196432 5.803344 5.916651 3.989209 2.080706 11 C 6.559584 3.969739 5.035152 3.750561 1.344824 12 C 4.052606 3.006071 5.794098 2.422947 1.442306 13 C 4.016747 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985707 5.900287 2.441551 3.831519 15 C 3.744749 3.803338 5.649033 2.946296 5.024929 16 C 1.735412 4.199871 7.172933 2.922787 4.249580 17 C 1.715008 6.301589 9.520813 4.941142 5.873330 18 C 2.541795 6.309950 8.755334 4.027015 5.291367 19 C 8.184294 11.505244 12.136646 7.887247 9.074488 20 C 3.980050 7.583433 9.425496 4.684663 5.985503 21 C 4.700578 8.667192 10.764116 5.997302 6.957307 22 C 6.075185 9.887778 11.541233 6.875760 7.859544 23 C 6.759742 10.151654 11.114069 6.677720 7.912912 24 C 6.290349 9.249822 9.823168 5.530472 7.073666 25 C 4.973046 7.935995 8.908641 4.401237 6.062623 26 C 5.254618 2.376096 3.627787 2.357450 2.959177 27 C 6.423533 3.626557 2.351142 2.646958 3.573187 28 C 7.602387 4.082313 1.346221 4.033409 4.572780 29 C 7.848041 3.620391 2.355802 4.946214 5.047386 30 C 6.926009 2.346963 3.614024 4.796700 4.630424 31 C 5.593397 1.355755 4.073021 3.684327 3.624057 32 H 7.990450 6.877575 6.529509 4.707144 3.122693 33 H 6.731183 3.350249 4.847998 4.242499 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233357 35 H 2.858690 2.264887 6.244100 3.361105 4.106095 36 H 2.451175 7.213672 10.600532 6.002525 6.791751 37 H 4.426989 8.676866 11.295926 6.500943 7.200570 38 H 6.776864 10.749097 12.581765 7.894601 8.699199 39 H 7.115726 9.692991 9.660302 5.725953 7.413842 40 H 4.911151 7.321470 7.916534 3.567982 5.590041 41 H 6.561848 4.514926 2.593094 2.248153 3.693863 42 H 8.886862 4.508634 2.599507 5.991042 6.010105 43 H 7.367732 2.559750 4.514045 5.766746 5.367438 44 H 4.110062 2.312893 6.126613 3.364782 2.072521 45 H 3.472006 3.844045 6.735873 2.718544 2.046184 46 H 4.221933 4.646853 5.538523 2.603278 5.143160 47 H 3.518581 4.379708 6.626981 3.932859 5.938334 48 H 4.645940 3.475777 4.927486 3.337078 5.216348 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425394 6.386719 0.000000 9 N 9.077188 11.152982 7.617034 0.000000 10 C 1.321581 1.358163 5.705358 9.840612 0.000000 11 C 2.203459 1.321926 5.619712 11.234722 2.086501 12 C 2.430145 3.594924 3.343253 9.958543 3.466441 13 C 3.268886 4.341830 2.936435 9.933075 4.233636 14 C 4.598706 5.838929 2.467103 10.019526 5.690471 15 C 5.704048 6.832743 3.156639 10.327848 6.706618 16 C 4.708201 6.396358 1.304223 8.880047 5.965777 17 C 5.992456 7.999198 2.304994 7.760226 7.312936 18 C 5.202801 7.317352 1.376159 6.856217 6.506632 19 C 8.147498 10.283133 6.471358 1.163318 8.997987 20 C 5.569575 7.799488 2.454855 5.389542 6.791133 21 C 6.456279 8.713655 3.724394 4.831521 7.641308 22 C 7.169023 9.423220 4.867726 3.508992 8.243100 23 C 7.100875 9.303348 5.075132 2.592301 8.073279 24 C 6.302588 8.450185 4.238818 3.509436 7.269220 25 C 5.486545 7.659494 2.858237 4.832346 6.587890 26 C 3.959590 4.231497 4.394711 11.254135 4.543490 27 C 4.288986 4.257672 5.157695 11.403996 4.594826 28 C 5.353796 4.782493 6.512635 12.713144 5.406088 29 C 6.054504 5.257240 7.186389 13.811063 6.098966 30 C 5.826218 5.231657 6.663282 13.696179 6.059591 31 C 4.848658 4.738715 5.331459 12.483466 5.332372 32 H 2.100572 2.150609 6.330431 9.539002 1.081648 33 H 3.230984 2.150299 6.102730 12.178317 3.146631 34 H 3.239368 4.986436 1.873637 8.084746 4.352722 35 H 5.084337 6.086386 3.317777 10.925054 6.119327 36 H 6.856179 8.890907 3.348953 7.721970 8.166016 37 H 6.818419 9.037466 4.065940 5.637459 8.033592 38 H 7.989336 10.229636 5.828166 3.489829 9.034591 39 H 6.575487 8.599416 4.881095 3.491045 7.414004 40 H 5.105413 7.156273 2.511320 5.648467 6.174166 41 H 4.074527 4.326776 4.903110 10.588656 4.388465 42 H 6.991854 5.963087 8.262732 14.809047 6.906778 43 H 6.631266 5.922486 7.425803 14.614668 6.844008 44 H 3.262287 3.968151 4.053127 10.891614 4.125010 45 H 2.526151 4.200786 2.744778 9.134467 3.761679 46 H 5.590162 6.851051 2.959526 9.580957 6.574126 47 H 6.616995 7.836559 3.473133 10.541916 7.684213 48 H 6.029465 6.810228 4.157804 11.271591 6.880550 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323894 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810790 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953079 2.505770 1.501871 2.481056 17 C 7.162045 4.732493 4.781465 3.914705 4.691986 18 C 6.617676 4.331325 4.226762 3.662040 4.345549 19 C 10.276614 8.882835 8.851083 8.889261 9.228539 20 C 7.318176 5.298784 5.225765 4.916219 5.464047 21 C 8.292590 6.322778 6.462311 6.129743 6.764066 22 C 9.163278 7.398757 7.523035 7.323994 7.872311 23 C 9.165389 7.597205 7.555394 7.514811 7.903337 24 C 8.293627 6.771895 6.533127 6.569727 6.831542 25 C 7.327824 5.581760 5.284440 5.209910 5.523918 26 C 3.187210 2.502790 1.520213 2.534750 3.001530 27 C 3.555860 3.558561 2.529320 3.631785 3.688256 28 C 4.184573 4.691406 3.804238 4.784257 4.697969 29 C 4.495099 5.048620 4.346950 5.135725 5.138538 30 C 4.203054 4.366668 3.844397 4.425734 4.666692 31 C 3.554301 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453659 5.157673 6.595073 7.551889 33 H 1.080665 2.847929 3.525252 4.801868 5.820948 34 H 4.360302 2.662467 1.921360 2.473356 3.050388 35 H 4.864623 2.745435 2.170178 1.093068 2.158276 36 H 8.080578 5.685853 5.840302 4.953290 5.697781 37 H 8.532645 6.468023 6.753782 6.299235 7.052740 38 H 9.994888 8.253491 8.482994 8.258004 8.858137 39 H 8.549832 7.241495 6.880639 7.045291 7.165087 40 H 6.794028 5.116321 4.578769 4.582251 4.736412 41 H 3.860285 3.802166 2.722791 3.875186 3.838273 42 H 5.319184 6.093751 5.431267 6.189514 6.109931 43 H 4.867409 5.049420 4.694513 5.099549 5.380124 44 H 2.728880 1.090528 2.193457 2.811996 4.226492 45 H 3.310095 1.091126 2.181745 2.752684 4.187712 46 H 5.986669 4.210568 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233667 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032219 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942847 3.760013 2.451290 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850550 6.217454 5.715872 10.202885 6.705506 27 C 4.868912 7.214644 6.516518 10.420473 7.309294 28 C 6.129238 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524247 12.810468 9.495459 30 C 5.864678 8.201586 7.933836 12.642358 9.045035 31 C 4.513858 6.829840 6.574511 11.406907 7.713147 32 H 6.755947 7.922151 7.025873 8.792145 7.098753 33 H 5.677228 7.564787 7.155650 11.189762 8.006924 34 H 2.414120 4.133191 3.109912 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824488 2.746925 2.727942 4.584454 2.163159 38 H 6.862468 5.077767 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766758 4.026796 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648539 6.840814 42 H 7.644921 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765169 8.638858 13.542563 9.826035 44 H 3.360258 5.081017 4.953749 9.799814 6.063661 45 H 2.558338 3.871793 3.485466 8.044567 4.414992 46 H 2.756293 4.798094 4.169254 8.518653 5.050778 47 H 2.703065 4.532846 4.421250 9.433378 5.597159 48 H 3.435157 5.726939 5.397136 10.189862 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968308 9.000090 8.949854 7.850095 6.650127 27 C 8.627743 9.521513 9.269800 8.058643 6.990216 28 C 10.014042 10.905856 10.628784 9.396881 8.355509 29 C 10.780562 11.773504 11.623182 10.445107 9.320363 30 C 10.267460 11.363721 11.377370 10.291981 9.074173 31 C 8.911801 10.034677 10.111073 9.076999 7.824287 32 H 7.857800 8.289052 8.012386 7.262608 6.775686 33 H 9.011306 9.968473 10.027322 9.136203 8.088059 34 H 5.030844 5.921348 5.768617 4.661699 3.471572 35 H 6.797866 8.064042 8.383722 7.524547 6.151347 36 H 2.940021 4.261493 5.278809 5.290272 4.290409 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175343 8.952792 8.569350 7.307115 6.342397 42 H 11.859153 12.839649 12.659852 11.461983 10.360774 43 H 11.003039 12.152175 12.248666 11.208368 9.957003 44 H 7.009254 8.164452 8.485023 7.726639 6.497992 45 H 5.333799 6.431459 6.739751 6.042072 4.861282 46 H 6.415248 7.394211 7.256319 6.089858 4.862511 47 H 6.811414 7.960731 8.092707 7.110419 5.798602 48 H 7.818390 8.910807 8.889411 7.764956 6.488747 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382791 2.726834 2.397688 1.386489 32 H 5.510000 5.415640 6.192528 6.978498 7.052465 33 H 3.027623 3.504134 3.871793 3.856808 3.417806 34 H 3.192660 3.612265 4.998905 5.878782 5.632190 35 H 2.761655 4.047874 5.008923 5.062023 4.101708 36 H 7.271856 8.290300 9.587220 10.018906 9.199185 37 H 8.272489 9.073941 10.447278 11.099681 10.461625 38 H 9.975700 10.540540 11.925852 12.764756 12.310671 39 H 8.076091 8.098274 9.380654 10.521401 10.511085 40 H 5.840852 6.068451 7.411632 8.423096 8.265755 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906603 4.958912 4.029723 45 H 3.453155 4.465316 5.684100 6.108455 5.413442 46 H 3.330106 3.685639 4.786440 5.491674 5.258173 47 H 4.009356 4.749066 5.679870 6.002826 5.434006 48 H 2.665144 3.207548 3.967101 4.283930 3.886534 31 32 33 34 35 31 C 0.000000 32 H 6.367477 0.000000 33 H 2.967397 4.162700 0.000000 34 H 4.428420 4.980546 4.932110 0.000000 35 H 2.821926 7.100079 4.716063 3.479359 0.000000 36 H 7.828972 8.726856 8.489342 5.173015 5.219205 37 H 9.082133 8.318491 9.186185 5.559767 6.815243 38 H 10.966864 9.037781 10.804989 6.943627 8.936746 39 H 9.374903 7.315691 9.416743 4.961805 8.060794 40 H 7.074135 6.428988 7.512131 2.703601 5.604225 41 H 3.371227 5.059651 4.087990 3.175954 4.531266 42 H 3.392061 7.736194 4.618918 6.934166 6.071246 43 H 2.137743 7.857208 3.942989 6.552919 4.572526 44 H 2.796427 5.163139 2.685917 3.641471 2.566114 45 H 4.096032 4.612446 3.793743 2.552435 3.055020 46 H 4.260371 7.308491 6.156645 2.616852 3.063772 47 H 4.433688 8.528813 6.746340 3.864066 2.517577 48 H 3.080086 7.765512 5.621152 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324875 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304071 4.963808 4.307660 0.000000 40 H 4.757199 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732866 9.992839 7.244907 5.378736 42 H 11.087039 12.184207 13.835372 11.496074 9.443897 43 H 9.714277 11.113969 13.068397 11.479275 9.188709 44 H 5.967024 7.011907 8.965492 8.253136 6.074424 45 H 4.770637 5.427605 7.243585 6.627012 4.574469 46 H 5.814316 6.861342 8.425340 6.309368 3.968364 47 H 5.432844 7.012127 8.900830 7.515771 5.117359 48 H 6.732160 8.111853 9.907823 8.018683 5.635093 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955480 4.508719 0.000000 45 H 4.539947 7.164070 6.067128 1.773242 0.000000 46 H 3.523954 6.455658 6.093240 4.759034 4.400001 47 H 4.917073 6.926148 6.014928 4.912507 4.844439 48 H 3.562912 5.188885 4.586889 4.420656 4.745252 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327420 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970999797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426965084 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000013 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 4.00D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 4.25D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1393 610. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000266 -0.000002995 -0.000001961 2 9 -0.000000481 -0.000001568 -0.000000812 3 9 0.000002064 0.000002701 0.000001351 4 8 0.000000629 0.000000648 0.000000553 5 7 -0.000001840 0.000000637 0.000000925 6 7 -0.000002461 0.000001582 0.000001379 7 7 -0.000002876 0.000002330 0.000002038 8 7 0.000000499 -0.000000855 -0.000000639 9 7 0.000000146 0.000001868 0.000001231 10 6 -0.000002660 0.000002102 0.000001935 11 6 -0.000002397 0.000001069 0.000001025 12 6 -0.000001400 -0.000000195 0.000000096 13 6 0.000000057 -0.000000207 -0.000000127 14 6 0.000000789 -0.000001227 -0.000000999 15 6 0.000002301 -0.000001216 -0.000001264 16 6 0.000000416 -0.000001589 -0.000001021 17 6 -0.000000296 -0.000002608 -0.000001523 18 6 0.000000030 -0.000001427 -0.000001043 19 6 0.000000000 0.000001331 0.000000783 20 6 0.000000014 -0.000000716 -0.000000548 21 6 -0.000000696 -0.000001159 -0.000000479 22 6 -0.000000813 -0.000000392 -0.000000126 23 6 0.000000174 0.000000596 0.000000355 24 6 0.000000790 0.000001051 0.000000508 25 6 0.000000767 0.000000394 0.000000090 26 6 0.000000472 0.000000220 -0.000000041 27 6 0.000001061 0.000001328 0.000000688 28 6 0.000001669 0.000001599 0.000000645 29 6 0.000001089 0.000000939 0.000000396 30 6 0.000000383 -0.000000134 -0.000000161 31 6 0.000000296 -0.000000580 -0.000000334 32 1 -0.000002980 0.000003042 0.000002577 33 1 -0.000002270 0.000000711 0.000000899 34 1 0.000000527 0.000000542 0.000000079 35 1 0.000000382 -0.000001950 -0.000001330 36 1 -0.000000775 -0.000003180 -0.000001898 37 1 -0.000001323 -0.000001969 -0.000000993 38 1 -0.000001270 -0.000000779 -0.000000247 39 1 0.000001364 0.000001900 0.000000930 40 1 0.000001327 0.000000676 0.000000213 41 1 0.000001464 0.000001890 0.000000902 42 1 0.000001402 0.000001229 0.000000480 43 1 0.000000186 -0.000000742 -0.000000523 44 1 -0.000001819 -0.000001005 -0.000000258 45 1 -0.000001711 -0.000000696 -0.000000141 46 1 0.000002698 -0.000000397 -0.000000784 47 1 0.000002735 -0.000001879 -0.000001744 48 1 0.000002601 -0.000000920 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003180 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000051 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= -3.37D-11 DEPred=-1.24D-11 R= 2.72D+00 Trust test= 2.72D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-4.02640079D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976511D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 -0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 -0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 -0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 -0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 -0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06120 0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05364 -0.00000 0.00000 -0.00000 -0.00000 -3.05365 D13 0.09598 -0.00000 0.00000 -0.00000 -0.00000 0.09598 D14 -1.55611 -0.00000 0.00000 -0.00002 -0.00002 -1.55613 D15 2.58757 -0.00000 0.00000 -0.00003 -0.00003 2.58754 D16 0.53858 -0.00000 0.00000 -0.00003 -0.00003 0.53855 D17 1.47770 -0.00000 0.00000 -0.00002 -0.00002 1.47768 D18 -0.66181 -0.00000 0.00000 -0.00002 -0.00002 -0.66183 D19 -2.71080 -0.00000 0.00000 -0.00002 -0.00002 -2.71082 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00877 D27 3.13441 0.00000 0.00000 0.00001 0.00001 3.13441 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 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-0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.298084D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983389 6.705346 2 9 0 -2.015821 10.796391 2.824373 3 9 0 2.461905 9.478492 0.052736 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107067 10.873409 5.928143 7 7 0 2.704443 12.485586 4.457016 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815246 4.266436 11.913518 10 6 0 3.051368 11.696184 5.506347 11 6 0 1.457802 12.111880 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084435 9.167519 4.203922 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446650 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201484 7.296351 8.061288 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211703 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089775 6.418178 10.052226 22 6 0 0.857428 5.854166 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252416 5.352685 8.964999 25 6 0 1.295658 5.915993 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202550 9.324513 2.032176 28 6 0 1.349008 9.801974 0.737665 29 6 0 0.392143 10.601094 0.127930 30 6 0 -0.751300 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144772 32 1 0 4.023661 11.731597 5.978950 33 1 0 0.798769 12.498482 3.461009 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955947 4.124738 36 1 0 -2.739598 7.103862 8.978921 37 1 0 -0.985782 6.852600 10.484247 38 1 0 0.697618 5.833800 11.965112 39 1 0 3.164674 4.936663 8.549747 40 1 0 1.455250 5.938341 7.061680 41 1 0 1.971919 8.707467 2.479580 42 1 0 0.541089 10.957475 -0.885620 43 1 0 -1.532123 11.548537 0.425907 44 1 0 -0.974359 11.057414 4.872948 45 1 0 -0.277747 10.078347 6.176999 46 1 0 -0.497671 6.482884 3.650286 47 1 0 -2.273078 6.493710 3.600654 48 1 0 -1.346260 7.412246 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622498 4.241475 4.795728 0.000000 5 N 5.413712 3.860098 5.492015 2.826805 0.000000 6 N 5.915545 5.161155 6.049141 3.047874 1.349132 7 N 7.603649 5.272550 5.338457 4.413817 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349740 9 N 9.344982 12.619597 13.025944 8.920143 10.071277 10 C 7.196424 5.803362 5.916713 3.989204 2.080706 11 C 6.559598 3.969760 5.035151 3.750534 1.344824 12 C 4.052616 3.006065 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744741 3.803340 5.649022 2.946299 5.024929 16 C 1.735412 4.199870 7.172930 2.922786 4.249574 17 C 1.715008 6.301590 9.520811 4.941144 5.873329 18 C 2.541795 6.309948 8.755334 4.027015 5.291356 19 C 8.184294 11.505241 12.136654 7.887249 9.074466 20 C 3.980050 7.583431 9.425498 4.684663 5.985487 21 C 4.700577 8.667195 10.764126 5.997309 6.957305 22 C 6.075184 9.887780 11.541244 6.875766 7.859537 23 C 6.759742 10.151651 11.114075 6.677721 7.912891 24 C 6.290350 9.249814 9.823166 5.530465 7.073630 25 C 4.973048 7.935988 8.908637 4.401229 6.062588 26 C 5.254619 2.376095 3.627787 2.357451 2.959188 27 C 6.423532 3.626557 2.351142 2.646961 3.573202 28 C 7.602385 4.082314 1.346221 4.033412 4.572800 29 C 7.848039 3.620392 2.355802 4.946215 5.047407 30 C 6.926009 2.346963 3.614025 4.796701 4.630442 31 C 5.593398 1.355755 4.073021 3.684327 3.624071 32 H 7.990433 6.877595 6.529593 4.707146 3.122692 33 H 6.731209 3.350274 4.847957 4.242463 2.133606 34 H 4.078723 4.769511 5.746850 0.978721 3.233341 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213674 10.600532 6.002527 6.791753 37 H 4.426988 8.676874 11.295941 6.500956 7.200582 38 H 6.776863 10.749101 12.581780 7.894611 8.699201 39 H 7.115727 9.692980 9.660295 5.725941 7.413796 40 H 4.911154 7.321458 7.916522 3.567964 5.589993 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886859 4.508634 2.599507 5.991044 6.010127 43 H 7.367731 2.559751 4.514045 5.766747 5.367456 44 H 4.110086 2.312885 6.126610 3.364782 2.072522 45 H 3.472007 3.844033 6.735882 2.718547 2.046182 46 H 4.221926 4.646855 5.538513 2.603281 5.143157 47 H 3.518569 4.379710 6.626968 3.932861 5.938333 48 H 4.645934 3.475780 4.927473 3.337081 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425369 6.386693 0.000000 9 N 9.077152 11.152925 7.617035 0.000000 10 C 1.321581 1.358163 5.705329 9.840555 0.000000 11 C 2.203459 1.321926 5.619694 11.234685 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268896 4.341827 2.936434 9.933076 4.233642 14 C 4.598705 5.838929 2.467103 10.019528 5.690470 15 C 5.704055 6.832742 3.156643 10.327855 6.706622 16 C 4.708186 6.396348 1.304223 8.880048 5.965762 17 C 5.992434 7.999191 2.304994 7.760226 7.312914 18 C 5.202774 7.317330 1.376160 6.856218 6.506601 19 C 8.147462 10.283079 6.471359 1.163318 8.997931 20 C 5.569542 7.799454 2.454855 5.389542 6.791092 21 C 6.456258 8.713637 3.724396 4.831520 7.641280 22 C 7.168999 9.423192 4.867727 3.508991 8.243064 23 C 7.100838 9.303299 5.075133 2.592301 8.073226 24 C 6.302540 8.450119 4.238818 3.509436 7.269153 25 C 5.486497 7.659433 2.858236 4.832346 6.587827 26 C 3.959618 4.231511 4.394710 11.254137 4.543518 27 C 4.289031 4.257689 5.157694 11.404002 4.594869 28 C 5.353848 4.782525 6.512634 12.713151 5.406144 29 C 6.054551 5.257283 7.186386 13.811068 6.099022 30 C 5.826253 5.231698 6.663279 13.696182 6.059637 31 C 4.848683 4.738744 5.331457 12.483467 5.332404 32 H 2.100572 2.150610 6.330397 9.538929 1.081648 33 H 3.230984 2.150300 6.102717 12.178285 3.146632 34 H 3.239361 4.986408 1.873634 8.084749 4.352703 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856157 8.890903 3.348953 7.721971 8.165996 37 H 6.818409 9.037467 4.065943 5.637458 8.033578 38 H 7.989318 10.229619 5.828168 3.489828 9.034564 39 H 6.575431 8.599331 4.881095 3.491046 7.413923 40 H 5.105357 7.156198 2.511319 5.648467 6.174092 41 H 4.074574 4.326780 4.903109 10.588664 4.388503 42 H 6.991904 5.963135 8.262730 14.809053 6.906839 43 H 6.631297 5.922532 7.425801 14.614670 6.844053 44 H 3.262282 3.968156 4.053133 10.891617 4.125010 45 H 2.526141 4.200784 2.744772 9.134471 3.761672 46 H 5.590170 6.851042 2.959531 9.580966 6.574127 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029480 6.810234 4.157808 11.271598 6.880564 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732502 4.781468 3.914705 4.691982 18 C 6.617665 4.331328 4.226764 3.662040 4.345549 19 C 10.276579 8.882834 8.851084 8.889263 9.228545 20 C 7.318156 5.298785 5.225766 4.916220 5.464049 21 C 8.292587 6.322791 6.462319 6.129745 6.764066 22 C 9.163267 7.398766 7.523042 7.323996 7.872313 23 C 9.165357 7.597204 7.555395 7.514812 7.903343 24 C 8.293577 6.771884 6.533122 6.569728 6.831550 25 C 7.327778 5.581748 5.284434 5.209910 5.523926 26 C 3.187210 2.502791 1.520213 2.534748 3.001528 27 C 3.555854 3.558566 2.529320 3.631781 3.688249 28 C 4.184577 4.691411 3.804238 4.784252 4.697961 29 C 4.495115 5.048623 4.346950 5.135721 5.138530 30 C 4.203076 4.366668 3.844396 4.425732 4.666689 31 C 3.554318 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157682 6.595073 7.551897 33 H 1.080665 2.847931 3.525235 4.801866 5.820936 34 H 4.360274 2.662464 1.921359 2.473355 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080587 5.685863 5.840306 4.953290 5.697774 37 H 8.532660 6.468045 6.753795 6.299238 7.052737 38 H 9.994888 8.253506 8.483004 8.258007 8.858137 39 H 8.549766 7.241477 6.880629 7.045291 7.165098 40 H 6.793966 5.116299 4.578755 4.582250 4.736424 41 H 3.860268 3.802171 2.722792 3.875182 3.838265 42 H 5.319202 6.093754 5.431267 6.189509 6.109923 43 H 4.867437 5.049419 4.694512 5.099547 5.380122 44 H 2.728889 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451260 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217455 5.715872 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420478 7.309296 28 C 6.129235 8.515843 7.875813 11.752683 8.693910 29 C 6.577102 8.976993 8.524247 12.810472 9.495459 30 C 5.864675 8.201586 7.933835 12.642360 9.045035 31 C 4.513856 6.829841 6.574511 11.406908 7.713146 32 H 6.755928 7.922119 7.025833 8.792074 7.098701 33 H 5.677229 7.564804 7.155648 11.189733 8.006912 34 H 2.414118 4.133192 3.109911 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862469 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648546 6.840816 42 H 7.644917 10.048517 9.604234 13.825682 10.568112 43 H 6.509879 8.765169 8.638857 13.542564 9.826034 44 H 3.360270 5.081037 4.953762 9.799818 6.063670 45 H 2.558332 3.871798 3.485468 8.044571 4.414994 46 H 2.756293 4.798088 4.169254 8.518661 5.050780 47 H 2.703064 4.532838 4.421248 9.433385 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968316 9.000097 8.949856 7.850091 6.650121 27 C 8.627752 9.521522 9.269804 8.058639 6.990211 28 C 10.014051 10.905865 10.628789 9.396879 8.355504 29 C 10.780570 11.773512 11.623185 10.445103 9.320357 30 C 10.267466 11.363727 11.377371 10.291976 9.074167 31 C 8.911807 10.034682 10.111073 9.076994 7.824281 32 H 7.857758 8.289001 8.012317 7.262528 6.775614 33 H 9.011313 9.968470 10.027296 9.136159 8.088019 34 H 5.030851 5.921354 5.768619 4.661695 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261492 5.278810 5.290275 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175353 8.952803 8.569355 7.307112 6.342392 42 H 11.859160 12.839657 12.659856 11.461980 10.360769 43 H 11.003044 12.152180 12.248667 11.208363 9.956997 44 H 7.009274 8.164468 8.485028 7.726635 6.497987 45 H 5.333814 6.431471 6.739754 6.042065 4.861272 46 H 6.415248 7.394213 7.256326 6.089868 4.862521 47 H 6.811410 7.960729 8.092713 7.110431 5.798614 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510034 5.415695 6.192599 6.978567 7.052519 33 H 3.027602 3.504095 3.871759 3.856792 3.417809 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101704 36 H 7.271858 8.290301 9.587220 10.018905 9.199185 37 H 8.272502 9.073955 10.447292 11.099693 10.461636 38 H 9.975711 10.540553 11.925866 12.764767 12.310680 39 H 8.076081 8.098265 9.380646 10.521393 10.511076 40 H 5.840839 6.068437 7.411620 8.423084 8.265744 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958907 4.029716 45 H 3.453155 4.465322 5.684106 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491668 5.258171 47 H 4.009353 4.749059 5.679861 6.002817 5.434001 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367514 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980530 4.932078 0.000000 35 H 2.821924 7.100082 4.716076 3.479358 0.000000 36 H 7.828974 8.726822 8.489365 5.173016 5.219205 37 H 9.082144 8.318463 9.186211 5.559778 6.815246 38 H 10.966872 9.037738 10.804998 6.943635 8.936748 39 H 9.374894 7.315598 9.416681 4.961796 8.060793 40 H 7.074124 6.428908 7.512074 2.703584 5.604223 41 H 3.371227 5.059703 4.087943 3.175957 4.531262 42 H 3.392060 7.736272 4.618905 6.934167 6.071241 43 H 2.137743 7.857260 3.943006 6.552919 4.572523 44 H 2.796421 5.163136 2.685933 3.641472 2.566122 45 H 4.096027 4.612436 3.793750 2.552435 3.055009 46 H 4.260371 7.308496 6.156623 2.616858 3.063773 47 H 4.433686 8.528815 6.746335 3.864069 2.517577 48 H 3.080085 7.765531 5.621139 3.718297 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304076 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992854 7.244899 5.378721 42 H 11.087037 12.184220 13.835384 11.496066 9.443885 43 H 9.714277 11.113979 13.068406 11.479267 9.188698 44 H 5.967047 7.011937 8.965514 8.253123 6.074410 45 H 4.770644 5.427629 7.243603 6.626999 4.574450 46 H 5.814310 6.861338 8.425340 6.309381 3.968379 47 H 5.432833 7.012117 8.900825 7.515788 5.117379 48 H 6.732154 8.111852 9.907824 8.018693 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955475 4.508711 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523947 6.455651 6.093239 4.759040 4.400000 47 H 4.917065 6.926138 6.014924 4.912514 4.844432 48 H 3.562903 5.188875 4.586887 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970035670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426001373 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000013 -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 571. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3071 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3131 1475. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000206 -0.000003047 -0.000001862 2 9 -0.000000494 -0.000001539 -0.000000997 3 9 0.000002212 0.000002687 0.000001264 4 8 0.000000610 0.000000889 0.000000194 5 7 -0.000002127 0.000000852 0.000000714 6 7 -0.000002054 0.000001293 0.000001293 7 7 -0.000002806 0.000002117 0.000001687 8 7 0.000000305 -0.000000932 -0.000000666 9 7 0.000000054 0.000001892 0.000001147 10 6 -0.000002796 0.000002327 0.000002249 11 6 -0.000002431 0.000001153 0.000001413 12 6 -0.000001412 -0.000000501 0.000000013 13 6 0.000000204 -0.000000074 -0.000000140 14 6 0.000000737 -0.000001315 -0.000000939 15 6 0.000002303 -0.000001016 -0.000001069 16 6 0.000000371 -0.000001693 -0.000001184 17 6 -0.000000427 -0.000002560 -0.000001631 18 6 0.000000047 -0.000001411 -0.000000820 19 6 0.000000156 0.000001312 0.000000877 20 6 0.000000003 -0.000000714 -0.000000405 21 6 -0.000000726 -0.000001085 -0.000000681 22 6 -0.000000560 -0.000000524 -0.000000192 23 6 -0.000000053 0.000000665 0.000000443 24 6 0.000000755 0.000001049 0.000000526 25 6 0.000000738 0.000000355 0.000000096 26 6 0.000000562 0.000000205 0.000000108 27 6 0.000001271 0.000001282 0.000000553 28 6 0.000001295 0.000001675 0.000000896 29 6 0.000001197 0.000000925 0.000000331 30 6 0.000000531 -0.000000174 -0.000000207 31 6 0.000000077 -0.000000436 -0.000000344 32 1 -0.000002974 0.000003058 0.000002506 33 1 -0.000002249 0.000000729 0.000000945 34 1 0.000000585 0.000000371 0.000000282 35 1 0.000000342 -0.000001984 -0.000001327 36 1 -0.000000660 -0.000003197 -0.000001895 37 1 -0.000001317 -0.000001935 -0.000000993 38 1 -0.000001252 -0.000000762 -0.000000250 39 1 0.000001359 0.000001879 0.000000957 40 1 0.000001314 0.000000697 0.000000160 41 1 0.000001463 0.000001873 0.000000933 42 1 0.000001373 0.000001221 0.000000546 43 1 0.000000159 -0.000000751 -0.000000510 44 1 -0.000001832 -0.000001024 -0.000000317 45 1 -0.000001700 -0.000000574 -0.000000031 46 1 0.000002722 -0.000000412 -0.000000798 47 1 0.000002723 -0.000001929 -0.000001764 48 1 0.000002608 -0.000000920 -0.000001110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003197 RMS 0.000001353 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 0.000000047 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=-1.30D-11 R=-1.75D+00 Trust test=-1.75D+00 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.78656877D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976484D-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 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 -0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.301397D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983395 6.705351 2 9 0 -2.015820 10.796385 2.824369 3 9 0 2.461923 9.478502 0.052751 4 8 0 1.049063 8.394232 4.505523 5 7 0 1.083580 11.158344 5.096596 6 7 0 2.107078 10.873412 5.928114 7 7 0 2.704416 12.485611 4.456995 8 7 0 -0.529294 7.361545 6.476197 9 7 0 3.815241 4.266420 11.913515 10 6 0 3.051366 11.696200 5.506311 11 6 0 1.457774 12.111900 4.225239 12 6 0 -0.144641 10.403713 5.144058 13 6 0 -0.084434 9.167516 4.203926 14 6 0 -1.387740 8.321466 4.371864 15 6 0 -1.376294 7.099204 3.446652 16 6 0 -1.519538 7.873710 5.799365 17 6 0 -2.201483 7.296357 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016497 4.738409 11.211702 20 6 0 0.111993 6.451373 8.664039 21 6 0 -0.089770 6.418186 10.052230 22 6 0 0.857432 5.854172 10.892030 23 6 0 2.034938 5.317647 10.349718 24 6 0 2.252404 5.352663 8.964997 25 6 0 1.295648 5.915974 8.134337 26 6 0 0.061841 9.644871 2.768035 27 6 0 1.202559 9.324516 2.032185 28 6 0 1.349021 9.801979 0.737676 29 6 0 0.392157 10.601097 0.127937 30 6 0 -0.751290 10.927086 0.851524 31 6 0 -0.895471 10.448475 2.144773 32 1 0 4.023668 11.731613 5.978896 33 1 0 0.798724 12.498507 3.461025 34 1 0 0.851651 7.943409 5.351502 35 1 0 -2.242822 8.955943 4.124739 36 1 0 -2.739596 7.103872 8.978927 37 1 0 -0.985770 6.852621 10.484252 38 1 0 0.697628 5.833816 11.965116 39 1 0 3.164657 4.936629 8.549745 40 1 0 1.455233 5.938313 7.061679 41 1 0 1.971928 8.707472 2.479592 42 1 0 0.541106 10.957480 -0.885611 43 1 0 -1.532113 11.548535 0.425907 44 1 0 -0.974365 11.057405 4.872956 45 1 0 -0.277738 10.078345 6.177004 46 1 0 -0.497667 6.482882 3.650290 47 1 0 -2.273074 6.493706 3.600655 48 1 0 -1.346255 7.412243 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622497 4.241477 4.795726 0.000000 5 N 5.413710 3.860092 5.492000 2.826813 0.000000 6 N 5.915556 5.161148 6.049097 3.047867 1.349132 7 N 7.603647 5.272530 5.338433 4.413833 2.190396 8 N 2.553814 5.229124 7.395238 2.727859 4.349752 9 N 9.344982 12.619600 13.025935 8.920142 10.071295 10 C 7.196432 5.803348 5.916666 3.989208 2.080706 11 C 6.559589 3.969744 5.035152 3.750554 1.344824 12 C 4.052610 3.006070 5.794100 2.422946 1.442306 13 C 4.016748 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744746 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199872 7.172932 2.922787 4.249579 17 C 1.715008 6.301591 9.520812 4.941143 5.873331 18 C 2.541795 6.309951 8.755333 4.027015 5.291366 19 C 8.184294 11.505244 12.136647 7.887248 9.074483 20 C 3.980050 7.583434 9.425495 4.684663 5.985500 21 C 4.700578 8.667195 10.764118 5.997305 6.957309 22 C 6.075185 9.887780 11.541235 6.875762 7.859544 23 C 6.759742 10.151654 11.114070 6.677720 7.912908 24 C 6.290349 9.249820 9.823165 5.530469 7.073656 25 C 4.973047 7.935993 8.908638 4.401234 6.062614 26 C 5.254619 2.376096 3.627787 2.357450 2.959180 27 C 6.423533 3.626557 2.351142 2.646958 3.573191 28 C 7.602386 4.082313 1.346221 4.033410 4.572785 29 C 7.848042 3.620391 2.355802 4.946214 5.047391 30 C 6.926010 2.346963 3.614024 4.796700 4.630428 31 C 5.593398 1.355755 4.073021 3.684327 3.624060 32 H 7.990447 6.877580 6.529529 4.707144 3.122693 33 H 6.731190 3.350254 4.847988 4.242490 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233353 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213674 10.600532 6.002526 6.791754 37 H 4.426989 8.676871 11.295930 6.500948 7.200576 38 H 6.776864 10.749100 12.581769 7.894604 8.699203 39 H 7.115726 9.692988 9.660297 5.725949 7.413829 40 H 4.911152 7.321466 7.916529 3.567976 5.590027 41 H 6.561847 4.514926 2.593094 2.248153 3.693865 42 H 8.886862 4.508634 2.599507 5.991042 6.010110 43 H 7.367733 2.559750 4.514045 5.766746 5.367442 44 H 4.110069 2.312892 6.126613 3.364782 2.072521 45 H 3.472008 3.844043 6.735875 2.718545 2.046183 46 H 4.221931 4.646853 5.538519 2.603279 5.143159 47 H 3.518577 4.379709 6.626977 3.932860 5.938334 48 H 4.645938 3.475777 4.927483 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425389 6.386713 0.000000 9 N 9.077180 11.152969 7.617034 0.000000 10 C 1.321581 1.358163 5.705351 9.840600 0.000000 11 C 2.203459 1.321926 5.619708 11.234714 2.086501 12 C 2.430144 3.594924 3.343253 9.958543 3.466441 13 C 3.268888 4.341829 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704050 6.832742 3.156640 10.327850 6.706619 16 C 4.708198 6.396356 1.304223 8.880047 5.965774 17 C 5.992452 7.999198 2.304994 7.760226 7.312932 18 C 5.202796 7.317348 1.376159 6.856218 6.506626 19 C 8.147491 10.283121 6.471358 1.163318 8.997974 20 C 5.569568 7.799481 2.454855 5.389542 6.791125 21 C 6.456277 8.713654 3.724395 4.831521 7.641305 22 C 7.169020 9.423216 4.867726 3.508992 8.243094 23 C 7.100867 9.303337 5.075132 2.592301 8.073267 24 C 6.302575 8.450168 4.238818 3.509436 7.269203 25 C 5.486532 7.659478 2.858236 4.832346 6.587873 26 C 3.959597 4.231500 4.394711 11.254135 4.543497 27 C 4.288997 4.257675 5.157695 11.403997 4.594836 28 C 5.353808 4.782500 6.512635 12.713145 5.406101 29 C 6.054516 5.257250 7.186388 13.811064 6.098979 30 C 5.826227 5.231666 6.663281 13.696180 6.059602 31 C 4.848664 4.738721 5.331459 12.483467 5.332380 32 H 2.100572 2.150610 6.330424 9.538986 1.081648 33 H 3.230984 2.150299 6.102727 12.178310 3.146632 34 H 3.239367 4.986429 1.873636 8.084747 4.352717 35 H 5.084337 6.086387 3.317777 10.925054 6.119328 36 H 6.856176 8.890908 3.348953 7.721970 8.166014 37 H 6.818421 9.037471 4.065941 5.637459 8.033593 38 H 7.989335 10.229636 5.828166 3.489829 9.034589 39 H 6.575471 8.599392 4.881095 3.491045 7.413982 40 H 5.105397 7.156252 2.511320 5.648467 6.174145 41 H 4.074539 4.326776 4.903109 10.588657 4.388474 42 H 6.991866 5.963098 8.262732 14.809048 6.906792 43 H 6.631273 5.922496 7.425803 14.614669 6.844019 44 H 3.262285 3.968152 4.053128 10.891615 4.125010 45 H 2.526148 4.200786 2.744777 9.134469 3.761677 46 H 5.590165 6.851048 2.959528 9.580959 6.574126 47 H 6.616995 7.836559 3.473134 10.541918 7.684213 48 H 6.029469 6.810229 4.157805 11.271593 6.880554 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413363 2.953080 2.505770 1.501871 2.481056 17 C 7.162048 4.732497 4.781466 3.914705 4.691985 18 C 6.617674 4.331327 4.226763 3.662040 4.345549 19 C 10.276606 8.882835 8.851084 8.889262 9.228541 20 C 7.318172 5.298785 5.225766 4.916219 5.464047 21 C 8.292592 6.322783 6.462314 6.129744 6.764066 22 C 9.163278 7.398760 7.523038 7.323995 7.872311 23 C 9.165382 7.597205 7.555394 7.514811 7.903339 24 C 8.293614 6.771891 6.533125 6.569727 6.831544 25 C 7.327812 5.581756 5.284438 5.209910 5.523921 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555858 3.558562 2.529320 3.631784 3.688254 28 C 4.184574 4.691408 3.804238 4.784255 4.697966 29 C 4.495103 5.048621 4.346950 5.135724 5.138535 30 C 4.203059 4.366668 3.844397 4.425734 4.666691 31 C 3.554305 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157675 6.595073 7.551891 33 H 1.080665 2.847929 3.525248 4.801867 5.820944 34 H 4.360295 2.662466 1.921360 2.473356 3.050390 35 H 4.864624 2.745435 2.170178 1.093068 2.158276 36 H 8.080582 5.685857 5.840304 4.953290 5.697779 37 H 8.532653 6.468031 6.753787 6.299236 7.052739 38 H 9.994891 8.253497 8.482998 8.258005 8.858137 39 H 8.549814 7.241489 6.880635 7.045291 7.165090 40 H 6.794010 5.116314 4.578764 4.582250 4.736416 41 H 3.860281 3.802167 2.722791 3.875185 3.838271 42 H 5.319188 6.093752 5.431267 6.189513 6.109929 43 H 4.867415 5.049420 4.694513 5.099549 5.380123 44 H 2.728882 1.090528 2.193458 2.811998 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986665 4.210569 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769032 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451290 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752678 8.693908 29 C 6.577105 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201587 7.933836 12.642359 9.045035 31 C 4.513858 6.829841 6.574512 11.406907 7.713147 32 H 6.755943 7.922145 7.025865 8.792129 7.098742 33 H 5.677228 7.564793 7.155650 11.189756 8.006922 34 H 2.414120 4.133192 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648540 6.840813 42 H 7.644920 10.048519 9.604235 13.825679 10.568111 43 H 6.509881 8.765170 8.638859 13.542564 9.826035 44 H 3.360261 5.081023 4.953753 9.799815 6.063663 45 H 2.558338 3.871796 3.485468 8.044568 4.414993 46 H 2.756293 4.798092 4.169254 8.518655 5.050778 47 H 2.703064 4.532843 4.421249 9.433380 5.597159 48 H 3.435157 5.726938 5.397136 10.189864 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968311 9.000092 8.949854 7.850093 6.650124 27 C 8.627745 9.521515 9.269801 8.058640 6.990214 28 C 10.014044 10.905858 10.628785 9.396879 8.355506 29 C 10.780565 11.773507 11.623182 10.445105 9.320360 30 C 10.267462 11.363723 11.377371 10.291979 9.074171 31 C 8.911804 10.034679 10.111073 9.076997 7.824285 32 H 7.857794 8.289043 8.012371 7.262587 6.775668 33 H 9.011310 9.968474 10.027316 9.136192 8.088048 34 H 5.030847 5.921350 5.768618 4.661698 3.471570 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261493 5.278810 5.290273 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175345 8.952794 8.569350 7.307113 6.342394 42 H 11.859155 12.839651 12.659853 11.461981 10.360772 43 H 11.003042 12.152178 12.248667 11.208366 9.957001 44 H 7.009261 8.164457 8.485024 7.726637 6.497990 45 H 5.333805 6.431463 6.739752 6.042069 4.861279 46 H 6.415248 7.394212 7.256321 6.089861 4.862514 47 H 6.811412 7.960730 8.092708 7.110422 5.798605 48 H 7.818390 8.910807 8.889412 7.764959 6.488749 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510008 5.415653 6.192545 6.978514 7.052477 33 H 3.027618 3.504124 3.871785 3.856803 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008922 5.062022 4.101708 36 H 7.271857 8.290300 9.587220 10.018906 9.199186 37 H 8.272494 9.073945 10.447282 11.099685 10.461630 38 H 9.975704 10.540544 11.925856 12.764760 12.310674 39 H 8.076087 8.098270 9.380650 10.521397 10.511081 40 H 5.840847 6.068445 7.411627 8.423091 8.265751 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906603 4.958912 4.029722 45 H 3.453155 4.465317 5.684101 6.108456 5.413441 46 H 3.330105 3.685637 4.786437 5.491671 5.258172 47 H 4.009355 4.749064 5.679867 6.002824 5.434005 48 H 2.665144 3.207546 3.967098 4.283928 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367485 0.000000 33 H 2.967397 4.162700 0.000000 34 H 4.428420 4.980542 4.932102 0.000000 35 H 2.821926 7.100080 4.716066 3.479359 0.000000 36 H 7.828974 8.726850 8.489349 5.173015 5.219205 37 H 9.082138 8.318489 9.186195 5.559771 6.815244 38 H 10.966867 9.037775 10.804994 6.943630 8.936747 39 H 9.374900 7.315666 9.416726 4.961802 8.060794 40 H 7.074131 6.428965 7.512115 2.703595 5.604224 41 H 3.371227 5.059663 4.087978 3.175954 4.531265 42 H 3.392061 7.736212 4.618915 6.934166 6.071245 43 H 2.137743 7.857220 3.942992 6.552919 4.572526 44 H 2.796426 5.163138 2.685921 3.641471 2.566116 45 H 4.096031 4.612443 3.793745 2.552435 3.055018 46 H 4.260371 7.308492 6.156639 2.616854 3.063772 47 H 4.433687 8.528814 6.746338 3.864067 2.517577 48 H 3.080086 7.765517 5.621148 3.718295 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324873 0.000000 38 H 4.727036 2.462672 0.000000 39 H 6.304073 4.963808 4.307660 0.000000 40 H 4.757201 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732871 9.992843 7.244903 5.378730 42 H 11.087039 12.184212 13.835376 11.496070 9.443892 43 H 9.714278 11.113973 13.068401 11.479272 9.188705 44 H 5.967031 7.011917 8.965499 8.253131 6.074418 45 H 4.770641 5.427614 7.243591 6.627008 4.574462 46 H 5.814314 6.861341 8.425340 6.309372 3.968369 47 H 5.432841 7.012124 8.900828 7.515776 5.117365 48 H 6.732158 8.111853 9.907823 8.018686 5.635096 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955480 4.508718 0.000000 45 H 4.539949 7.164071 6.067127 1.773242 0.000000 46 H 3.523951 6.455655 6.093239 4.759035 4.400001 47 H 4.917071 6.926145 6.014927 4.912509 4.844438 48 H 3.562910 5.188882 4.586888 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970333836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426299238 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000009 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 1514. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2793 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 961. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3094 1478. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000236 -0.000003016 -0.000001925 2 9 -0.000000475 -0.000001576 -0.000000821 3 9 0.000002078 0.000002701 0.000001345 4 8 0.000000643 0.000000656 0.000000506 5 7 -0.000002009 0.000000547 0.000000957 6 7 -0.000002370 0.000001556 0.000001359 7 7 -0.000002767 0.000002238 0.000002125 8 7 0.000000517 -0.000000864 -0.000000659 9 7 0.000000120 0.000001880 0.000001207 10 6 -0.000002667 0.000002248 0.000001852 11 6 -0.000002308 0.000001129 0.000001079 12 6 -0.000001426 -0.000000246 0.000000074 13 6 0.000000110 -0.000000190 -0.000000103 14 6 0.000000773 -0.000001251 -0.000000993 15 6 0.000002304 -0.000001181 -0.000001232 16 6 0.000000378 -0.000001584 -0.000001063 17 6 -0.000000349 -0.000002588 -0.000001540 18 6 -0.000000017 -0.000001426 -0.000000996 19 6 0.000000062 0.000001306 0.000000830 20 6 0.000000018 -0.000000724 -0.000000491 21 6 -0.000000713 -0.000001137 -0.000000515 22 6 -0.000000798 -0.000000405 -0.000000128 23 6 0.000000128 0.000000613 0.000000356 24 6 0.000000803 0.000001047 0.000000488 25 6 0.000000772 0.000000382 0.000000082 26 6 0.000000454 0.000000228 -0.000000018 27 6 0.000001130 0.000001317 0.000000633 28 6 0.000001622 0.000001611 0.000000679 29 6 0.000001089 0.000000941 0.000000397 30 6 0.000000426 -0.000000146 -0.000000180 31 6 0.000000232 -0.000000537 -0.000000342 32 1 -0.000003030 0.000003034 0.000002546 33 1 -0.000002316 0.000000728 0.000000859 34 1 0.000000534 0.000000513 0.000000116 35 1 0.000000369 -0.000001942 -0.000001337 36 1 -0.000000740 -0.000003181 -0.000001915 37 1 -0.000001313 -0.000001964 -0.000000997 38 1 -0.000001262 -0.000000777 -0.000000240 39 1 0.000001365 0.000001894 0.000000939 40 1 0.000001324 0.000000681 0.000000198 41 1 0.000001466 0.000001886 0.000000909 42 1 0.000001399 0.000001227 0.000000491 43 1 0.000000185 -0.000000748 -0.000000516 44 1 -0.000001836 -0.000000997 -0.000000283 45 1 -0.000001716 -0.000000681 -0.000000112 46 1 0.000002706 -0.000000402 -0.000000786 47 1 0.000002735 -0.000001883 -0.000001746 48 1 0.000002603 -0.000000916 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003181 RMS 0.000001353 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 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= -1.91D-11 DEPred=-7.30D-12 R= 2.62D+00 Trust test= 2.62D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-2.19222336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976505D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 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-0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 -0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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=-6.258444D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983389 6.705347 2 9 0 -2.015821 10.796391 2.824373 3 9 0 2.461907 9.478493 0.052737 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107068 10.873409 5.928141 7 7 0 2.704442 12.485587 4.457015 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815247 4.266435 11.913518 10 6 0 3.051368 11.696185 5.506345 11 6 0 1.457801 12.111881 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446650 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201484 7.296351 8.061289 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211702 20 6 0 0.111995 6.451376 8.664037 21 6 0 -0.089775 6.418177 10.052227 22 6 0 0.857428 5.854166 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252416 5.352685 8.964999 25 6 0 1.295658 5.915993 8.134338 26 6 0 0.061837 9.644873 2.768031 27 6 0 1.202551 9.324513 2.032177 28 6 0 1.349008 9.801974 0.737666 29 6 0 0.392144 10.601094 0.127931 30 6 0 -0.751299 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144772 32 1 0 4.023662 11.731597 5.978947 33 1 0 0.798767 12.498484 3.461010 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955947 4.124738 36 1 0 -2.739598 7.103862 8.978921 37 1 0 -0.985782 6.852600 10.484247 38 1 0 0.697618 5.833800 11.965113 39 1 0 3.164674 4.936663 8.549747 40 1 0 1.455249 5.938341 7.061680 41 1 0 1.971920 8.707467 2.479581 42 1 0 0.541091 10.957475 -0.885619 43 1 0 -1.532122 11.548537 0.425907 44 1 0 -0.974360 11.057413 4.872948 45 1 0 -0.277747 10.078348 6.176999 46 1 0 -0.497671 6.482884 3.650286 47 1 0 -2.273078 6.493710 3.600654 48 1 0 -1.346260 7.412247 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892336 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622498 4.241476 4.795728 0.000000 5 N 5.413712 3.860097 5.492014 2.826806 0.000000 6 N 5.915546 5.161155 6.049138 3.047873 1.349132 7 N 7.603649 5.272549 5.338454 4.413818 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349740 9 N 9.344982 12.619597 13.025942 8.920143 10.071277 10 C 7.196425 5.803362 5.916710 3.989204 2.080706 11 C 6.559598 3.969760 5.035151 3.750535 1.344824 12 C 4.052616 3.006065 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744741 3.803339 5.649022 2.946299 5.024929 16 C 1.735412 4.199871 7.172930 2.922786 4.249574 17 C 1.715008 6.301590 9.520811 4.941144 5.873329 18 C 2.541795 6.309949 8.755334 4.027015 5.291357 19 C 8.184294 11.505241 12.136653 7.887248 9.074466 20 C 3.980050 7.583431 9.425497 4.684663 5.985488 21 C 4.700577 8.667196 10.764125 5.997309 6.957306 22 C 6.075184 9.887780 11.541243 6.875766 7.859538 23 C 6.759742 10.151651 11.114075 6.677720 7.912891 24 C 6.290350 9.249814 9.823165 5.530465 7.073631 25 C 4.973048 7.935988 8.908636 4.401229 6.062589 26 C 5.254619 2.376095 3.627787 2.357451 2.959187 27 C 6.423533 3.626557 2.351142 2.646960 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848040 3.620392 2.355802 4.946215 5.047406 30 C 6.926009 2.346963 3.614025 4.796701 4.630441 31 C 5.593399 1.355755 4.073021 3.684327 3.624070 32 H 7.990434 6.877594 6.529588 4.707145 3.122692 33 H 6.731209 3.350273 4.847959 4.242464 2.133606 34 H 4.078723 4.769511 5.746849 0.978721 3.233342 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213674 10.600532 6.002527 6.791753 37 H 4.426988 8.676874 11.295940 6.500955 7.200582 38 H 6.776863 10.749102 12.581780 7.894610 8.699202 39 H 7.115727 9.692980 9.660294 5.725941 7.413796 40 H 4.911154 7.321458 7.916521 3.567963 5.589994 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886860 4.508634 2.599507 5.991044 6.010126 43 H 7.367732 2.559751 4.514045 5.766747 5.367455 44 H 4.110086 2.312885 6.126610 3.364782 2.072522 45 H 3.472008 3.844033 6.735882 2.718548 2.046182 46 H 4.221926 4.646854 5.538513 2.603281 5.143157 47 H 3.518569 4.379710 6.626969 3.932861 5.938333 48 H 4.645934 3.475780 4.927474 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425370 6.386695 0.000000 9 N 9.077153 11.152927 7.617035 0.000000 10 C 1.321581 1.358163 5.705330 9.840556 0.000000 11 C 2.203459 1.321926 5.619695 11.234686 2.086501 12 C 2.430143 3.594925 3.343251 9.958542 3.466440 13 C 3.268895 4.341827 2.936434 9.933076 4.233641 14 C 4.598705 5.838929 2.467103 10.019528 5.690470 15 C 5.704054 6.832742 3.156643 10.327855 6.706622 16 C 4.708187 6.396349 1.304223 8.880048 5.965763 17 C 5.992435 7.999192 2.304994 7.760226 7.312916 18 C 5.202775 7.317331 1.376160 6.856218 6.506603 19 C 8.147463 10.283081 6.471359 1.163318 8.997932 20 C 5.569543 7.799456 2.454855 5.389543 6.791094 21 C 6.456259 8.713638 3.724396 4.831521 7.641281 22 C 7.169000 9.423194 4.867727 3.508992 8.243066 23 C 7.100839 9.303300 5.075133 2.592301 8.073227 24 C 6.302541 8.450120 4.238818 3.509436 7.269154 25 C 5.486498 7.659434 2.858236 4.832346 6.587828 26 C 3.959617 4.231510 4.394710 11.254137 4.543516 27 C 4.289029 4.257687 5.157694 11.404001 4.594866 28 C 5.353845 4.782523 6.512634 12.713149 5.406140 29 C 6.054548 5.257280 7.186387 13.811067 6.099019 30 C 5.826251 5.231696 6.663280 13.696181 6.059634 31 C 4.848682 4.738743 5.331457 12.483467 5.332403 32 H 2.100572 2.150610 6.330399 9.538931 1.081648 33 H 3.230984 2.150299 6.102718 12.178286 3.146632 34 H 3.239361 4.986409 1.873634 8.084748 4.352703 35 H 5.084336 6.086394 3.317776 10.925054 6.119330 36 H 6.856158 8.890904 3.348953 7.721971 8.165997 37 H 6.818411 9.037468 4.065943 5.637458 8.033580 38 H 7.989320 10.229621 5.828168 3.489828 9.034566 39 H 6.575432 8.599333 4.881095 3.491046 7.413924 40 H 5.105357 7.156199 2.511319 5.648467 6.174093 41 H 4.074571 4.326779 4.903109 10.588662 4.388500 42 H 6.991901 5.963132 8.262730 14.809052 6.906836 43 H 6.631295 5.922530 7.425801 14.614669 6.844050 44 H 3.262282 3.968156 4.053133 10.891617 4.125010 45 H 2.526142 4.200785 2.744773 9.134471 3.761673 46 H 5.590170 6.851042 2.959531 9.580965 6.574127 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029479 6.810233 4.157808 11.271598 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732502 4.781468 3.914705 4.691982 18 C 6.617666 4.331328 4.226764 3.662040 4.345549 19 C 10.276580 8.882834 8.851084 8.889263 9.228545 20 C 7.318157 5.298785 5.225766 4.916220 5.464049 21 C 8.292588 6.322791 6.462319 6.129745 6.764066 22 C 9.163268 7.398766 7.523042 7.323996 7.872313 23 C 9.165358 7.597204 7.555395 7.514812 7.903343 24 C 8.293578 6.771884 6.533121 6.569728 6.831550 25 C 7.327779 5.581748 5.284433 5.209910 5.523926 26 C 3.187209 2.502791 1.520213 2.534748 3.001528 27 C 3.555854 3.558565 2.529320 3.631781 3.688249 28 C 4.184576 4.691411 3.804238 4.784252 4.697961 29 C 4.495114 5.048623 4.346950 5.135721 5.138530 30 C 4.203075 4.366668 3.844396 4.425732 4.666688 31 C 3.554317 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551896 33 H 1.080665 2.847930 3.525236 4.801866 5.820937 34 H 4.360275 2.662464 1.921360 2.473356 3.050392 35 H 4.864631 2.745433 2.170177 1.093068 2.158276 36 H 8.080587 5.685863 5.840306 4.953290 5.697775 37 H 8.532661 6.468045 6.753795 6.299238 7.052737 38 H 9.994888 8.253506 8.483004 8.258007 8.858137 39 H 8.549768 7.241477 6.880628 7.045291 7.165098 40 H 6.793967 5.116299 4.578755 4.582250 4.736424 41 H 3.860269 3.802171 2.722792 3.875183 3.838266 42 H 5.319201 6.093754 5.431267 6.189510 6.109924 43 H 4.867436 5.049419 4.694512 5.099547 5.380122 44 H 2.728888 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715872 10.202886 6.705507 27 C 4.868910 7.214644 6.516518 10.420477 7.309295 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577103 8.976993 8.524247 12.810471 9.495459 30 C 5.864676 8.201587 7.933835 12.642359 9.045035 31 C 4.513857 6.829841 6.574511 11.406907 7.713146 32 H 6.755929 7.922121 7.025835 8.792076 7.098703 33 H 5.677229 7.564804 7.155648 11.189734 8.006913 34 H 2.414119 4.133192 3.109911 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862469 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648545 6.840816 42 H 7.644918 10.048518 9.604234 13.825682 10.568111 43 H 6.509879 8.765169 8.638858 13.542564 9.826034 44 H 3.360270 5.081037 4.953762 9.799818 6.063670 45 H 2.558333 3.871798 3.485468 8.044571 4.414995 46 H 2.756293 4.798088 4.169254 8.518661 5.050780 47 H 2.703064 4.532838 4.421248 9.433385 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968315 9.000096 8.949855 7.850090 6.650120 27 C 8.627751 9.521521 9.269804 8.058639 6.990211 28 C 10.014051 10.905865 10.628788 9.396878 8.355504 29 C 10.780570 11.773512 11.623184 10.445103 9.320357 30 C 10.267466 11.363727 11.377371 10.291976 9.074167 31 C 8.911807 10.034682 10.111073 9.076994 7.824281 32 H 7.857760 8.289004 8.012320 7.262529 6.775615 33 H 9.011313 9.968471 10.027297 9.136160 8.088020 34 H 5.030850 5.921354 5.768618 4.661694 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261492 5.278811 5.290275 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175352 8.952802 8.569354 7.307112 6.342391 42 H 11.859160 12.839657 12.659855 11.461980 10.360769 43 H 11.003044 12.152180 12.248666 11.208363 9.956997 44 H 7.009274 8.164468 8.485028 7.726634 6.497987 45 H 5.333814 6.431471 6.739754 6.042065 4.861273 46 H 6.415248 7.394214 7.256326 6.089868 4.862521 47 H 6.811410 7.960729 8.092713 7.110431 5.798614 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510032 5.415691 6.192595 6.978563 7.052516 33 H 3.027603 3.504097 3.871761 3.856792 3.417809 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271859 8.290301 9.587220 10.018906 9.199185 37 H 8.272502 9.073955 10.447291 11.099693 10.461636 38 H 9.975710 10.540553 11.925865 12.764767 12.310680 39 H 8.076081 8.098264 9.380645 10.521392 10.511076 40 H 5.840839 6.068437 7.411619 8.423084 8.265743 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958906 4.029716 45 H 3.453155 4.465322 5.684105 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491667 5.258170 47 H 4.009354 4.749059 5.679861 6.002818 5.434002 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367512 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980530 4.932080 0.000000 35 H 2.821924 7.100081 4.716075 3.479358 0.000000 36 H 7.828974 8.726824 8.489364 5.173016 5.219205 37 H 9.082144 8.318466 9.186211 5.559777 6.815246 38 H 10.966872 9.037741 10.804999 6.943635 8.936748 39 H 9.374893 7.315600 9.416682 4.961796 8.060793 40 H 7.074124 6.428909 7.512075 2.703584 5.604223 41 H 3.371227 5.059700 4.087945 3.175956 4.531262 42 H 3.392060 7.736267 4.618906 6.934167 6.071241 43 H 2.137743 7.857258 3.943005 6.552919 4.572524 44 H 2.796421 5.163137 2.685932 3.641472 2.566121 45 H 4.096027 4.612437 3.793749 2.552436 3.055009 46 H 4.260370 7.308495 6.156624 2.616858 3.063773 47 H 4.433686 8.528814 6.746335 3.864069 2.517577 48 H 3.080085 7.765530 5.621139 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304076 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992853 7.244898 5.378721 42 H 11.087038 12.184219 13.835384 11.496065 9.443885 43 H 9.714278 11.113979 13.068406 11.479266 9.188698 44 H 5.967047 7.011937 8.965514 8.253123 6.074409 45 H 4.770644 5.427629 7.243603 6.626999 4.574450 46 H 5.814310 6.861339 8.425341 6.309381 3.968379 47 H 5.432834 7.012117 8.900825 7.515788 5.117378 48 H 6.732154 8.111852 9.907824 8.018692 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955474 4.508711 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523947 6.455651 6.093238 4.759039 4.400001 47 H 4.917066 6.926138 6.014924 4.912514 4.844433 48 H 3.562904 5.188876 4.586886 4.420659 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970241668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426207334 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000008 -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 3.55D-15 for 1906. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2434 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2392 71. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000206 -0.000003040 -0.000001865 2 9 -0.000000503 -0.000001541 -0.000000985 3 9 0.000002184 0.000002694 0.000001283 4 8 0.000000611 0.000000866 0.000000220 5 7 -0.000002096 0.000000751 0.000000800 6 7 -0.000002143 0.000001315 0.000001313 7 7 -0.000002751 0.000002078 0.000001870 8 7 0.000000360 -0.000000942 -0.000000654 9 7 0.000000035 0.000001908 0.000001132 10 6 -0.000002747 0.000002402 0.000002063 11 6 -0.000002442 0.000001195 0.000001320 12 6 -0.000001410 -0.000000442 0.000000028 13 6 0.000000191 -0.000000098 -0.000000129 14 6 0.000000742 -0.000001326 -0.000000948 15 6 0.000002300 -0.000001050 -0.000001099 16 6 0.000000358 -0.000001662 -0.000001162 17 6 -0.000000408 -0.000002566 -0.000001623 18 6 0.000000031 -0.000001406 -0.000000842 19 6 0.000000313 0.000001209 0.000001019 20 6 0.000000012 -0.000000719 -0.000000408 21 6 -0.000000736 -0.000001081 -0.000000698 22 6 -0.000000713 -0.000000447 -0.000000139 23 6 -0.000000079 0.000000688 0.000000373 24 6 0.000000777 0.000001051 0.000000395 25 6 0.000000703 0.000000378 0.000000088 26 6 0.000000565 0.000000204 0.000000081 27 6 0.000001243 0.000001288 0.000000571 28 6 0.000001358 0.000001662 0.000000855 29 6 0.000001173 0.000000929 0.000000354 30 6 0.000000516 -0.000000172 -0.000000203 31 6 0.000000100 -0.000000446 -0.000000353 32 1 -0.000002995 0.000003037 0.000002517 33 1 -0.000002281 0.000000737 0.000000925 34 1 0.000000562 0.000000397 0.000000256 35 1 0.000000348 -0.000001980 -0.000001325 36 1 -0.000000672 -0.000003193 -0.000001903 37 1 -0.000001302 -0.000001940 -0.000000991 38 1 -0.000001238 -0.000000768 -0.000000224 39 1 0.000001377 0.000001863 0.000000961 40 1 0.000001317 0.000000685 0.000000177 41 1 0.000001463 0.000001875 0.000000933 42 1 0.000001379 0.000001224 0.000000534 43 1 0.000000164 -0.000000751 -0.000000512 44 1 -0.000001816 -0.000001029 -0.000000304 45 1 -0.000001699 -0.000000591 -0.000000038 46 1 0.000002720 -0.000000410 -0.000000794 47 1 0.000002727 -0.000001919 -0.000001761 48 1 0.000002607 -0.000000918 -0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003193 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000043 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= 2.50D-11 DEPred=-6.26D-12 R=-4.00D+00 Trust test=-4.00D+00 RLast= 5.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-2.66221335D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976486D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 -0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 -0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 -0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 -0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 -0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 -0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 -0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 0.00000 0.00000 -0.00000 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0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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=-8.208766D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983396 6.705351 2 9 0 -2.015820 10.796384 2.824369 3 9 0 2.461925 9.478505 0.052753 4 8 0 1.049064 8.394232 4.505522 5 7 0 1.083579 11.158344 5.096595 6 7 0 2.107079 10.873411 5.928111 7 7 0 2.704413 12.485613 4.456994 8 7 0 -0.529294 7.361544 6.476197 9 7 0 3.815241 4.266420 11.913516 10 6 0 3.051366 11.696200 5.506308 11 6 0 1.457771 12.111902 4.225240 12 6 0 -0.144641 10.403712 5.144058 13 6 0 -0.084434 9.167516 4.203926 14 6 0 -1.387740 8.321465 4.371864 15 6 0 -1.376294 7.099203 3.446652 16 6 0 -1.519538 7.873710 5.799365 17 6 0 -2.201483 7.296358 8.061294 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016497 4.738409 11.211702 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089768 6.418189 10.052230 22 6 0 0.857433 5.854175 10.892030 23 6 0 2.034937 5.317647 10.349718 24 6 0 2.252403 5.352659 8.964997 25 6 0 1.295646 5.915971 8.134337 26 6 0 0.061841 9.644871 2.768035 27 6 0 1.202560 9.324517 2.032186 28 6 0 1.349022 9.801981 0.737677 29 6 0 0.392158 10.601099 0.127938 30 6 0 -0.751290 10.927087 0.851524 31 6 0 -0.895471 10.448475 2.144774 32 1 0 4.023669 11.731612 5.978891 33 1 0 0.798719 12.498511 3.461028 34 1 0 0.851651 7.943408 5.351502 35 1 0 -2.242822 8.955942 4.124738 36 1 0 -2.739595 7.103873 8.978928 37 1 0 -0.985768 6.852627 10.484252 38 1 0 0.697630 5.833821 11.965117 39 1 0 3.164653 4.936622 8.549744 40 1 0 1.455230 5.938307 7.061678 41 1 0 1.971929 8.707473 2.479593 42 1 0 0.541108 10.957483 -0.885610 43 1 0 -1.532113 11.548535 0.425907 44 1 0 -0.974366 11.057403 4.872957 45 1 0 -0.277738 10.078344 6.177004 46 1 0 -0.497666 6.482881 3.650290 47 1 0 -2.273073 6.493704 3.600654 48 1 0 -1.346254 7.412242 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892334 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622497 4.241477 4.795725 0.000000 5 N 5.413708 3.860091 5.491998 2.826813 0.000000 6 N 5.915556 5.161148 6.049092 3.047866 1.349132 7 N 7.603645 5.272529 5.338431 4.413835 2.190396 8 N 2.553814 5.229124 7.395238 2.727859 4.349753 9 N 9.344982 12.619600 13.025936 8.920142 10.071296 10 C 7.196432 5.803347 5.916661 3.989208 2.080706 11 C 6.559587 3.969743 5.035152 3.750556 1.344824 12 C 4.052608 3.006070 5.794099 2.422946 1.442306 13 C 4.016747 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985708 5.900286 2.441551 3.831519 15 C 3.744747 3.803338 5.649031 2.946297 5.024929 16 C 1.735412 4.199872 7.172933 2.922787 4.249579 17 C 1.715008 6.301590 9.520812 4.941143 5.873330 18 C 2.541795 6.309950 8.755334 4.027015 5.291365 19 C 8.184294 11.505244 12.136647 7.887248 9.074484 20 C 3.980050 7.583433 9.425496 4.684663 5.985500 21 C 4.700578 8.667193 10.764117 5.997303 6.957307 22 C 6.075185 9.887779 11.541235 6.875761 7.859543 23 C 6.759742 10.151654 11.114070 6.677720 7.912908 24 C 6.290349 9.249820 9.823167 5.530470 7.073659 25 C 4.973047 7.935994 8.908640 4.401236 6.062617 26 C 5.254618 2.376096 3.627787 2.357450 2.959179 27 C 6.423533 3.626557 2.351142 2.646958 3.573190 28 C 7.602387 4.082313 1.346221 4.033410 4.572783 29 C 7.848041 3.620391 2.355802 4.946214 5.047389 30 C 6.926010 2.346963 3.614024 4.796700 4.630427 31 C 5.593398 1.355755 4.073021 3.684327 3.624059 32 H 7.990448 6.877579 6.529522 4.707144 3.122693 33 H 6.731188 3.350254 4.847992 4.242493 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233354 35 H 2.858690 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213673 10.600532 6.002526 6.791752 37 H 4.426989 8.676868 11.295929 6.500946 7.200572 38 H 6.776864 10.749098 12.581767 7.894603 8.699200 39 H 7.115726 9.692989 9.660300 5.725951 7.413833 40 H 4.911151 7.321468 7.916531 3.567978 5.590032 41 H 6.561847 4.514926 2.593094 2.248153 3.693864 42 H 8.886862 4.508634 2.599507 5.991042 6.010109 43 H 7.367732 2.559750 4.514045 5.766746 5.367441 44 H 4.110067 2.312892 6.126612 3.364782 2.072521 45 H 3.472007 3.844044 6.735875 2.718545 2.046183 46 H 4.221932 4.646853 5.538521 2.603278 5.143160 47 H 3.518578 4.379709 6.626979 3.932859 5.938334 48 H 4.645939 3.475777 4.927484 3.337078 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425390 6.386715 0.000000 9 N 9.077182 11.152972 7.617035 0.000000 10 C 1.321581 1.358163 5.705353 9.840602 0.000000 11 C 2.203459 1.321926 5.619709 11.234716 2.086501 12 C 2.430144 3.594924 3.343253 9.958543 3.466441 13 C 3.268887 4.341829 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704049 6.832743 3.156640 10.327850 6.706618 16 C 4.708199 6.396356 1.304223 8.880048 5.965775 17 C 5.992453 7.999198 2.304994 7.760226 7.312933 18 C 5.202797 7.317348 1.376159 6.856218 6.506627 19 C 8.147492 10.283124 6.471359 1.163318 8.997977 20 C 5.569569 7.799483 2.454855 5.389543 6.791126 21 C 6.456276 8.713653 3.724394 4.831521 7.641304 22 C 7.169019 9.423215 4.867726 3.508992 8.243094 23 C 7.100868 9.303339 5.075132 2.592301 8.073270 24 C 6.302579 8.450173 4.238818 3.509436 7.269208 25 C 5.486536 7.659482 2.858237 4.832346 6.587878 26 C 3.959594 4.231499 4.394711 11.254136 4.543494 27 C 4.288993 4.257674 5.157695 11.403997 4.594833 28 C 5.353804 4.782498 6.512635 12.713145 5.406096 29 C 6.054512 5.257247 7.186388 13.811064 6.098975 30 C 5.826224 5.231664 6.663281 13.696180 6.059598 31 C 4.848662 4.738720 5.331459 12.483467 5.332378 32 H 2.100572 2.150609 6.330425 9.538989 1.081648 33 H 3.230984 2.150299 6.102728 12.178312 3.146632 34 H 3.239367 4.986431 1.873636 8.084747 4.352718 35 H 5.084337 6.086387 3.317777 10.925054 6.119327 36 H 6.856176 8.890907 3.348953 7.721970 8.166014 37 H 6.818418 9.037467 4.065941 5.637459 8.033590 38 H 7.989334 10.229634 5.828166 3.489829 9.034587 39 H 6.575476 8.599400 4.881095 3.491045 7.413989 40 H 5.105402 7.156259 2.511320 5.648468 6.174152 41 H 4.074534 4.326776 4.903110 10.588657 4.388471 42 H 6.991862 5.963095 8.262732 14.809048 6.906788 43 H 6.631271 5.922494 7.425802 14.614669 6.844016 44 H 3.262286 3.968152 4.053128 10.891615 4.125010 45 H 2.526149 4.200786 2.744777 9.134468 3.761678 46 H 5.590163 6.851049 2.959527 9.580959 6.574125 47 H 6.616995 7.836559 3.473133 10.541918 7.684212 48 H 6.029467 6.810229 4.157805 11.271593 6.880552 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323892 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810789 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953079 2.505770 1.501871 2.481056 17 C 7.162046 4.732495 4.781466 3.914705 4.691985 18 C 6.617674 4.331326 4.226763 3.662040 4.345549 19 C 10.276608 8.882835 8.851084 8.889262 9.228541 20 C 7.318172 5.298784 5.225766 4.916219 5.464047 21 C 8.292590 6.322781 6.462313 6.129743 6.764066 22 C 9.163277 7.398758 7.523036 7.323994 7.872312 23 C 9.165383 7.597205 7.555394 7.514811 7.903339 24 C 8.293618 6.771892 6.533126 6.569727 6.831543 25 C 7.327816 5.581757 5.284439 5.209910 5.523920 26 C 3.187210 2.502790 1.520213 2.534749 3.001530 27 C 3.555859 3.558562 2.529320 3.631784 3.688255 28 C 4.184574 4.691407 3.804238 4.784256 4.697968 29 C 4.495102 5.048621 4.346950 5.135725 5.138536 30 C 4.203058 4.366668 3.844397 4.425734 4.666692 31 C 3.554304 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157674 6.595073 7.551890 33 H 1.080665 2.847929 3.525250 4.801868 5.820946 34 H 4.360297 2.662466 1.921360 2.473356 3.050389 35 H 4.864624 2.745435 2.170178 1.093068 2.158276 36 H 8.080580 5.685855 5.840303 4.953290 5.697780 37 H 8.532648 6.468027 6.753785 6.299235 7.052739 38 H 9.994889 8.253494 8.482996 8.258004 8.858137 39 H 8.549820 7.241491 6.880637 7.045291 7.165089 40 H 6.794016 5.116317 4.578766 4.582251 4.736414 41 H 3.860282 3.802166 2.722791 3.875186 3.838272 42 H 5.319187 6.093752 5.431267 6.189513 6.109930 43 H 4.867414 5.049420 4.694513 5.099549 5.380124 44 H 2.728881 1.090528 2.193458 2.811998 4.226493 45 H 3.310095 1.091126 2.181745 2.752683 4.187712 46 H 5.986667 4.210568 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850550 6.217454 5.715872 10.202886 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752678 8.693908 29 C 6.577105 8.976994 8.524247 12.810469 9.495459 30 C 5.864678 8.201587 7.933836 12.642359 9.045035 31 C 4.513858 6.829840 6.574511 11.406908 7.713147 32 H 6.755944 7.922146 7.025866 8.792133 7.098744 33 H 5.677228 7.564790 7.155650 11.189757 8.006922 34 H 2.414120 4.133191 3.109912 7.021433 3.707582 35 H 2.121024 4.272282 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746924 2.727942 4.584455 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409026 39 H 6.175169 5.882377 4.631258 2.673436 3.409732 40 H 3.766758 4.026796 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237090 9.648540 6.840814 42 H 7.644920 10.048519 9.604235 13.825679 10.568111 43 H 6.509881 8.765169 8.638858 13.542564 9.826035 44 H 3.360260 5.081021 4.953751 9.799815 6.063662 45 H 2.558338 3.871794 3.485467 8.044568 4.414992 46 H 2.756293 4.798093 4.169254 8.518655 5.050778 47 H 2.703065 4.532844 4.421249 9.433380 5.597159 48 H 3.435157 5.726939 5.397136 10.189864 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968309 9.000091 8.949854 7.850094 6.650125 27 C 8.627744 9.521514 9.269801 8.058641 6.990215 28 C 10.014043 10.905857 10.628785 9.396880 8.355507 29 C 10.780564 11.773506 11.623182 10.445106 9.320361 30 C 10.267461 11.363722 11.377371 10.291980 9.074172 31 C 8.911803 10.034678 10.111073 9.076998 7.824286 32 H 7.857794 8.289044 8.012374 7.262593 6.775673 33 H 9.011308 9.968472 10.027317 9.136195 8.088052 34 H 5.030846 5.921349 5.768618 4.661698 3.471571 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940021 4.261493 5.278809 5.290273 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150553 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175344 8.952794 8.569350 7.307114 6.342395 42 H 11.859154 12.839650 12.659853 11.461982 10.360773 43 H 11.003040 12.152176 12.248666 11.208367 9.957002 44 H 7.009258 8.164455 8.485024 7.726638 6.497991 45 H 5.333802 6.431461 6.739751 6.042070 4.861280 46 H 6.415248 7.394212 7.256321 6.089860 4.862513 47 H 6.811413 7.960730 8.092708 7.110421 5.798604 48 H 7.818390 8.910807 8.889412 7.764958 6.488748 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510005 5.415648 6.192539 6.978509 7.052473 33 H 3.027620 3.504128 3.871788 3.856806 3.417808 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062022 4.101708 36 H 7.271857 8.290300 9.587220 10.018906 9.199185 37 H 8.272492 9.073943 10.447280 11.099683 10.461628 38 H 9.975702 10.540542 11.925855 12.764758 12.310673 39 H 8.076089 8.098272 9.380652 10.521399 10.511083 40 H 5.840849 6.068448 7.411629 8.423093 8.265753 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906603 4.958911 4.029722 45 H 3.453155 4.465317 5.684101 6.108456 5.413441 46 H 3.330106 3.685638 4.786439 5.491672 5.258172 47 H 4.009356 4.749065 5.679869 6.002825 5.434006 48 H 2.665144 3.207547 3.967099 4.283929 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367483 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980543 4.932105 0.000000 35 H 2.821926 7.100080 4.716066 3.479359 0.000000 36 H 7.828973 8.726851 8.489346 5.173015 5.219205 37 H 9.082135 8.318487 9.186190 5.559769 6.815243 38 H 10.966866 9.037774 10.804991 6.943629 8.936746 39 H 9.374902 7.315674 9.416732 4.961803 8.060794 40 H 7.074133 6.428972 7.512121 2.703598 5.604224 41 H 3.371227 5.059658 4.087982 3.175954 4.531265 42 H 3.392061 7.736206 4.618917 6.934166 6.071245 43 H 2.137743 7.857217 3.942992 6.552919 4.572526 44 H 2.796427 5.163139 2.685920 3.641471 2.566116 45 H 4.096031 4.612444 3.793744 2.552435 3.055018 46 H 4.260371 7.308491 6.156642 2.616853 3.063772 47 H 4.433687 8.528813 6.746340 3.864066 2.517577 48 H 3.080086 7.765515 5.621150 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757200 4.302147 4.962720 2.477870 0.000000 41 H 8.186046 8.732869 9.992841 7.244905 5.378733 42 H 11.087039 12.184210 13.835375 11.496072 9.443894 43 H 9.714278 11.113971 13.068399 11.479274 9.188707 44 H 5.967029 7.011912 8.965496 8.253133 6.074421 45 H 4.770639 5.427610 7.243588 6.627010 4.574465 46 H 5.814315 6.861341 8.425341 6.309371 3.968367 47 H 5.432842 7.012125 8.900829 7.515775 5.117363 48 H 6.732159 8.111853 9.907823 8.018685 5.635095 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955480 4.508718 0.000000 45 H 4.539949 7.164071 6.067127 1.773242 0.000000 46 H 3.523953 6.455656 6.093240 4.759035 4.400001 47 H 4.917072 6.926146 6.014927 4.912509 4.844438 48 H 3.562911 5.188883 4.586889 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970681874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426647232 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2392 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2770 367. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000247 -0.000003007 -0.000001945 2 9 -0.000000484 -0.000001569 -0.000000817 3 9 0.000002069 0.000002702 0.000001350 4 8 0.000000637 0.000000655 0.000000528 5 7 -0.000001894 0.000000629 0.000000918 6 7 -0.000002418 0.000001541 0.000001377 7 7 -0.000002866 0.000002287 0.000002035 8 7 0.000000496 -0.000000862 -0.000000647 9 7 0.000000145 0.000001865 0.000001229 10 6 -0.000002665 0.000002174 0.000001919 11 6 -0.000002351 0.000001107 0.000001058 12 6 -0.000001420 -0.000000233 0.000000084 13 6 0.000000077 -0.000000207 -0.000000121 14 6 0.000000780 -0.000001232 -0.000000999 15 6 0.000002304 -0.000001193 -0.000001243 16 6 0.000000395 -0.000001587 -0.000001062 17 6 -0.000000322 -0.000002600 -0.000001523 18 6 0.000000004 -0.000001423 -0.000001013 19 6 -0.000000069 0.000001380 0.000000719 20 6 0.000000018 -0.000000723 -0.000000521 21 6 -0.000000680 -0.000001159 -0.000000484 22 6 -0.000000727 -0.000000437 -0.000000149 23 6 0.000000152 0.000000602 0.000000363 24 6 0.000000794 0.000001040 0.000000586 25 6 0.000000777 0.000000380 0.000000107 26 6 0.000000468 0.000000225 -0.000000014 27 6 0.000001104 0.000001321 0.000000654 28 6 0.000001634 0.000001612 0.000000657 29 6 0.000001097 0.000000935 0.000000399 30 6 0.000000410 -0.000000140 -0.000000177 31 6 0.000000261 -0.000000553 -0.000000343 32 1 -0.000002993 0.000003040 0.000002565 33 1 -0.000002272 0.000000709 0.000000902 34 1 0.000000538 0.000000525 0.000000101 35 1 0.000000373 -0.000001948 -0.000001332 36 1 -0.000000757 -0.000003181 -0.000001908 37 1 -0.000001325 -0.000001962 -0.000000991 38 1 -0.000001265 -0.000000776 -0.000000262 39 1 0.000001353 0.000001902 0.000000938 40 1 0.000001327 0.000000679 0.000000194 41 1 0.000001467 0.000001886 0.000000906 42 1 0.000001399 0.000001227 0.000000491 43 1 0.000000186 -0.000000745 -0.000000519 44 1 -0.000001830 -0.000001001 -0.000000274 45 1 -0.000001718 -0.000000689 -0.000000120 46 1 0.000002703 -0.000000400 -0.000000785 47 1 0.000002734 -0.000001881 -0.000001744 48 1 0.000002603 -0.000000917 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003181 RMS 0.000001353 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 0.000000042 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= -2.14D-11 DEPred=-8.21D-12 R= 2.60D+00 Trust test= 2.60D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.66007597D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976507D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -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 0.000018 0.000004 NO Predicted change in Energy=-8.092592D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983389 6.705347 2 9 0 -2.015821 10.796391 2.824373 3 9 0 2.461906 9.478493 0.052737 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107068 10.873409 5.928141 7 7 0 2.704441 12.485587 4.457015 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815247 4.266435 11.913518 10 6 0 3.051368 11.696185 5.506345 11 6 0 1.457801 12.111881 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084435 9.167519 4.203923 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446650 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201484 7.296351 8.061289 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211703 20 6 0 0.111995 6.451376 8.664037 21 6 0 -0.089775 6.418178 10.052227 22 6 0 0.857428 5.854167 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252415 5.352684 8.964999 25 6 0 1.295657 5.915993 8.134338 26 6 0 0.061837 9.644873 2.768031 27 6 0 1.202551 9.324513 2.032177 28 6 0 1.349008 9.801974 0.737666 29 6 0 0.392144 10.601094 0.127931 30 6 0 -0.751299 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144772 32 1 0 4.023662 11.731597 5.978947 33 1 0 0.798766 12.498484 3.461011 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955947 4.124738 36 1 0 -2.739598 7.103862 8.978921 37 1 0 -0.985781 6.852601 10.484247 38 1 0 0.697618 5.833801 11.965113 39 1 0 3.164674 4.936662 8.549747 40 1 0 1.455249 5.938340 7.061680 41 1 0 1.971920 8.707468 2.479581 42 1 0 0.541090 10.957476 -0.885619 43 1 0 -1.532122 11.548537 0.425907 44 1 0 -0.974360 11.057413 4.872949 45 1 0 -0.277747 10.078347 6.176999 46 1 0 -0.497671 6.482884 3.650286 47 1 0 -2.273078 6.493710 3.600654 48 1 0 -1.346260 7.412246 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622498 4.241475 4.795728 0.000000 5 N 5.413712 3.860097 5.492014 2.826806 0.000000 6 N 5.915546 5.161155 6.049138 3.047873 1.349132 7 N 7.603649 5.272549 5.338455 4.413818 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349740 9 N 9.344982 12.619597 13.025943 8.920143 10.071277 10 C 7.196424 5.803362 5.916710 3.989204 2.080706 11 C 6.559598 3.969760 5.035151 3.750535 1.344824 12 C 4.052616 3.006065 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744742 3.803339 5.649022 2.946299 5.024929 16 C 1.735412 4.199870 7.172930 2.922786 4.249574 17 C 1.715008 6.301590 9.520811 4.941144 5.873329 18 C 2.541795 6.309949 8.755334 4.027015 5.291357 19 C 8.184294 11.505241 12.136654 7.887248 9.074466 20 C 3.980050 7.583431 9.425497 4.684663 5.985488 21 C 4.700577 8.667195 10.764125 5.997309 6.957306 22 C 6.075184 9.887780 11.541243 6.875766 7.859537 23 C 6.759742 10.151651 11.114075 6.677720 7.912891 24 C 6.290350 9.249814 9.823166 5.530465 7.073631 25 C 4.973048 7.935988 8.908637 4.401229 6.062589 26 C 5.254619 2.376095 3.627787 2.357451 2.959187 27 C 6.423532 3.626557 2.351142 2.646960 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848039 3.620392 2.355802 4.946215 5.047406 30 C 6.926009 2.346963 3.614025 4.796701 4.630441 31 C 5.593398 1.355755 4.073021 3.684327 3.624070 32 H 7.990434 6.877594 6.529588 4.707145 3.122692 33 H 6.731208 3.350273 4.847959 4.242464 2.133606 34 H 4.078723 4.769511 5.746849 0.978721 3.233342 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213674 10.600532 6.002527 6.791753 37 H 4.426988 8.676874 11.295940 6.500955 7.200581 38 H 6.776863 10.749101 12.581780 7.894610 8.699201 39 H 7.115727 9.692980 9.660295 5.725942 7.413797 40 H 4.911154 7.321459 7.916522 3.567964 5.589995 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886859 4.508634 2.599507 5.991044 6.010126 43 H 7.367732 2.559751 4.514045 5.766747 5.367455 44 H 4.110085 2.312885 6.126610 3.364782 2.072522 45 H 3.472008 3.844033 6.735882 2.718548 2.046182 46 H 4.221926 4.646854 5.538513 2.603281 5.143157 47 H 3.518569 4.379710 6.626969 3.932861 5.938333 48 H 4.645934 3.475780 4.927474 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425370 6.386695 0.000000 9 N 9.077153 11.152927 7.617035 0.000000 10 C 1.321581 1.358163 5.705330 9.840557 0.000000 11 C 2.203459 1.321926 5.619695 11.234686 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268895 4.341827 2.936434 9.933076 4.233641 14 C 4.598705 5.838929 2.467103 10.019528 5.690470 15 C 5.704054 6.832742 3.156643 10.327855 6.706622 16 C 4.708187 6.396349 1.304223 8.880048 5.965763 17 C 5.992435 7.999192 2.304994 7.760226 7.312916 18 C 5.202775 7.317331 1.376159 6.856218 6.506603 19 C 8.147463 10.283081 6.471359 1.163318 8.997933 20 C 5.569543 7.799456 2.454855 5.389543 6.791094 21 C 6.456259 8.713638 3.724396 4.831521 7.641281 22 C 7.169000 9.423194 4.867727 3.508992 8.243065 23 C 7.100839 9.303300 5.075133 2.592301 8.073227 24 C 6.302541 8.450121 4.238818 3.509436 7.269155 25 C 5.486498 7.659435 2.858236 4.832346 6.587829 26 C 3.959617 4.231511 4.394710 11.254137 4.543516 27 C 4.289029 4.257687 5.157694 11.404001 4.594866 28 C 5.353845 4.782523 6.512634 12.713150 5.406141 29 C 6.054548 5.257281 7.186387 13.811068 6.099019 30 C 5.826252 5.231696 6.663280 13.696181 6.059634 31 C 4.848681 4.738743 5.331457 12.483467 5.332403 32 H 2.100572 2.150610 6.330399 9.538931 1.081648 33 H 3.230984 2.150299 6.102717 12.178286 3.146632 34 H 3.239361 4.986409 1.873634 8.084748 4.352703 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856158 8.890903 3.348953 7.721971 8.165997 37 H 6.818410 9.037467 4.065943 5.637458 8.033579 38 H 7.989319 10.229620 5.828168 3.489828 9.034565 39 H 6.575433 8.599334 4.881095 3.491046 7.413926 40 H 5.105358 7.156201 2.511319 5.648467 6.174095 41 H 4.074571 4.326779 4.903109 10.588663 4.388500 42 H 6.991901 5.963132 8.262730 14.809052 6.906836 43 H 6.631295 5.922530 7.425801 14.614669 6.844051 44 H 3.262282 3.968155 4.053133 10.891617 4.125010 45 H 2.526142 4.200785 2.744773 9.134471 3.761672 46 H 5.590170 6.851042 2.959531 9.580966 6.574127 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029479 6.810233 4.157808 11.271599 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732502 4.781468 3.914705 4.691982 18 C 6.617666 4.331328 4.226764 3.662040 4.345549 19 C 10.276580 8.882834 8.851084 8.889263 9.228545 20 C 7.318156 5.298785 5.225766 4.916220 5.464049 21 C 8.292587 6.322790 6.462319 6.129745 6.764066 22 C 9.163268 7.398766 7.523041 7.323996 7.872313 23 C 9.165358 7.597204 7.555395 7.514812 7.903343 24 C 8.293579 6.771884 6.533122 6.569728 6.831550 25 C 7.327780 5.581748 5.284434 5.209910 5.523926 26 C 3.187210 2.502791 1.520213 2.534748 3.001528 27 C 3.555855 3.558565 2.529320 3.631781 3.688249 28 C 4.184577 4.691411 3.804238 4.784252 4.697961 29 C 4.495114 5.048623 4.346950 5.135721 5.138530 30 C 4.203075 4.366668 3.844396 4.425732 4.666689 31 C 3.554317 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551896 33 H 1.080665 2.847930 3.525236 4.801866 5.820937 34 H 4.360275 2.662464 1.921360 2.473356 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080587 5.685863 5.840306 4.953290 5.697775 37 H 8.532660 6.468044 6.753795 6.299238 7.052737 38 H 9.994888 8.253506 8.483004 8.258007 8.858137 39 H 8.549769 7.241477 6.880629 7.045291 7.165098 40 H 6.793968 5.116299 4.578755 4.582250 4.736424 41 H 3.860269 3.802171 2.722792 3.875183 3.838266 42 H 5.319201 6.093754 5.431267 6.189509 6.109924 43 H 4.867436 5.049419 4.694512 5.099547 5.380122 44 H 2.728888 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760415 2.481901 3.717278 1.402952 26 C 3.850549 6.217455 5.715872 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420478 7.309295 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577103 8.976993 8.524247 12.810471 9.495459 30 C 5.864676 8.201587 7.933835 12.642360 9.045035 31 C 4.513857 6.829841 6.574511 11.406907 7.713146 32 H 6.755929 7.922121 7.025835 8.792076 7.098703 33 H 5.677229 7.564803 7.155648 11.189734 8.006912 34 H 2.414119 4.133192 3.109911 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862469 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648545 6.840816 42 H 7.644918 10.048518 9.604234 13.825682 10.568112 43 H 6.509879 8.765169 8.638857 13.542564 9.826034 44 H 3.360269 5.081037 4.953762 9.799818 6.063670 45 H 2.558333 3.871798 3.485468 8.044571 4.414994 46 H 2.756293 4.798088 4.169254 8.518661 5.050780 47 H 2.703064 4.532838 4.421248 9.433385 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968315 9.000096 8.949855 7.850091 6.650121 27 C 8.627751 9.521521 9.269804 8.058639 6.990211 28 C 10.014050 10.905865 10.628788 9.396878 8.355504 29 C 10.780569 11.773512 11.623185 10.445103 9.320357 30 C 10.267465 11.363726 11.377371 10.291976 9.074167 31 C 8.911807 10.034682 10.111073 9.076994 7.824281 32 H 7.857760 8.289004 8.012320 7.262530 6.775616 33 H 9.011313 9.968470 10.027297 9.136161 8.088021 34 H 5.030850 5.921354 5.768619 4.661695 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261492 5.278810 5.290275 4.290412 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175352 8.952802 8.569355 7.307112 6.342392 42 H 11.859160 12.839657 12.659855 11.461980 10.360769 43 H 11.003044 12.152180 12.248666 11.208363 9.956997 44 H 7.009273 8.164468 8.485028 7.726635 6.497988 45 H 5.333813 6.431471 6.739754 6.042065 4.861273 46 H 6.415248 7.394214 7.256326 6.089868 4.862521 47 H 6.811410 7.960729 8.092713 7.110431 5.798613 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510032 5.415692 6.192595 6.978563 7.052516 33 H 3.027603 3.504097 3.871761 3.856793 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271858 8.290301 9.587220 10.018906 9.199185 37 H 8.272501 9.073954 10.447291 11.099692 10.461636 38 H 9.975710 10.540553 11.925865 12.764767 12.310680 39 H 8.076081 8.098265 9.380646 10.521393 10.511076 40 H 5.840839 6.068437 7.411620 8.423084 8.265744 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958907 4.029716 45 H 3.453155 4.465322 5.684105 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491668 5.258170 47 H 4.009354 4.749059 5.679861 6.002818 5.434002 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367512 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980530 4.932080 0.000000 35 H 2.821924 7.100082 4.716075 3.479358 0.000000 36 H 7.828974 8.726824 8.489364 5.173016 5.219205 37 H 9.082143 8.318465 9.186210 5.559777 6.815246 38 H 10.966872 9.037740 10.804998 6.943635 8.936748 39 H 9.374894 7.315601 9.416683 4.961796 8.060793 40 H 7.074124 6.428910 7.512076 2.703585 5.604223 41 H 3.371227 5.059700 4.087945 3.175956 4.531262 42 H 3.392060 7.736267 4.618906 6.934167 6.071241 43 H 2.137743 7.857258 3.943005 6.552919 4.572523 44 H 2.796421 5.163137 2.685932 3.641472 2.566121 45 H 4.096027 4.612437 3.793749 2.552436 3.055009 46 H 4.260371 7.308495 6.156624 2.616858 3.063773 47 H 4.433686 8.528814 6.746335 3.864069 2.517577 48 H 3.080085 7.765530 5.621139 3.718297 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304075 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992853 7.244899 5.378722 42 H 11.087038 12.184219 13.835384 11.496066 9.443885 43 H 9.714277 11.113978 13.068405 11.479267 9.188699 44 H 5.967047 7.011936 8.965513 8.253123 6.074410 45 H 4.770644 5.427628 7.243602 6.627000 4.574450 46 H 5.814310 6.861339 8.425341 6.309381 3.968379 47 H 5.432834 7.012118 8.900825 7.515788 5.117378 48 H 6.732154 8.111852 9.907824 8.018692 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955475 4.508712 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523947 6.455651 6.093238 4.759039 4.400000 47 H 4.917066 6.926138 6.014924 4.912514 4.844433 48 H 3.562904 5.188876 4.586886 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970152416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426118088 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2384. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3569 1027. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3489. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1610 1394. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000163 -0.000003057 -0.000001845 2 9 -0.000000515 -0.000001538 -0.000000976 3 9 0.000002178 0.000002695 0.000001290 4 8 0.000000635 0.000000866 0.000000202 5 7 -0.000002221 0.000000769 0.000000739 6 7 -0.000002029 0.000001269 0.000001389 7 7 -0.000002808 0.000002009 0.000001887 8 7 0.000000407 -0.000000943 -0.000000700 9 7 0.000000089 0.000001875 0.000001179 10 6 -0.000002747 0.000002475 0.000002021 11 6 -0.000002303 0.000001265 0.000001327 12 6 -0.000001452 -0.000000499 0.000000012 13 6 0.000000193 -0.000000104 -0.000000109 14 6 0.000000751 -0.000001325 -0.000000939 15 6 0.000002297 -0.000001042 -0.000001088 16 6 0.000000290 -0.000001647 -0.000001194 17 6 -0.000000442 -0.000002551 -0.000001647 18 6 -0.000000034 -0.000001410 -0.000000768 19 6 0.000000030 0.000001378 0.000000770 20 6 0.000000017 -0.000000715 -0.000000409 21 6 -0.000000726 -0.000001093 -0.000000624 22 6 -0.000000541 -0.000000528 -0.000000207 23 6 0.000000022 0.000000628 0.000000473 24 6 0.000000767 0.000001034 0.000000592 25 6 0.000000774 0.000000342 0.000000083 26 6 0.000000558 0.000000203 0.000000103 27 6 0.000001292 0.000001280 0.000000532 28 6 0.000001329 0.000001681 0.000000850 29 6 0.000001183 0.000000918 0.000000368 30 6 0.000000544 -0.000000178 -0.000000224 31 6 0.000000071 -0.000000416 -0.000000379 32 1 -0.000003021 0.000003030 0.000002508 33 1 -0.000002291 0.000000729 0.000000929 34 1 0.000000559 0.000000389 0.000000273 35 1 0.000000345 -0.000001974 -0.000001326 36 1 -0.000000657 -0.000003190 -0.000001912 37 1 -0.000001315 -0.000001931 -0.000000999 38 1 -0.000001258 -0.000000753 -0.000000261 39 1 0.000001341 0.000001882 0.000000947 40 1 0.000001308 0.000000691 0.000000150 41 1 0.000001463 0.000001872 0.000000940 42 1 0.000001375 0.000001221 0.000000546 43 1 0.000000164 -0.000000754 -0.000000506 44 1 -0.000001829 -0.000001015 -0.000000315 45 1 -0.000001696 -0.000000592 -0.000000016 46 1 0.000002726 -0.000000412 -0.000000794 47 1 0.000002728 -0.000001919 -0.000001761 48 1 0.000002608 -0.000000915 -0.000001111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003190 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000047 Search for a local minimum. Step number 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= 2.41D-11 DEPred=-8.09D-12 R=-2.98D+00 Trust test=-2.98D+00 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-3.09567240D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976486D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 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0.00000 0.00000 0.00000 3.14020 D85 0.00686 -0.00000 0.00000 0.00000 0.00000 0.00686 D86 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D87 -3.11517 0.00000 0.00000 0.00000 0.00000 -3.11517 D88 0.01639 0.00000 0.00000 0.00000 0.00000 0.01639 D89 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D90 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D91 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D94 0.00359 0.00000 0.00000 0.00000 0.00000 0.00359 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13286 -0.00000 0.00000 -0.00000 -0.00000 -3.13286 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.10343 0.00000 0.00000 0.00000 0.00000 -3.10343 D102 0.03222 0.00000 0.00000 0.00000 0.00000 0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.637689D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995617 7.983397 6.705352 2 9 0 -2.015820 10.796383 2.824369 3 9 0 2.461926 9.478506 0.052754 4 8 0 1.049064 8.394231 4.505523 5 7 0 1.083578 11.158345 5.096594 6 7 0 2.107080 10.873412 5.928108 7 7 0 2.704410 12.485616 4.456992 8 7 0 -0.529294 7.361543 6.476197 9 7 0 3.815240 4.266417 11.913515 10 6 0 3.051365 11.696203 5.506304 11 6 0 1.457767 12.111904 4.225240 12 6 0 -0.144641 10.403712 5.144058 13 6 0 -0.084434 9.167515 4.203927 14 6 0 -1.387739 8.321464 4.371864 15 6 0 -1.376293 7.099202 3.446652 16 6 0 -1.519537 7.873709 5.799365 17 6 0 -2.201483 7.296359 8.061294 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016496 4.738407 11.211701 20 6 0 0.111992 6.451372 8.664040 21 6 0 -0.089768 6.418190 10.052231 22 6 0 0.857434 5.854175 10.892030 23 6 0 2.034937 5.317645 10.349718 24 6 0 2.252401 5.352656 8.964997 25 6 0 1.295645 5.915968 8.134337 26 6 0 0.061842 9.644871 2.768036 27 6 0 1.202561 9.324517 2.032186 28 6 0 1.349023 9.801982 0.737678 29 6 0 0.392159 10.601099 0.127939 30 6 0 -0.751289 10.927086 0.851525 31 6 0 -0.895471 10.448474 2.144774 32 1 0 4.023669 11.731616 5.978885 33 1 0 0.798714 12.498513 3.461029 34 1 0 0.851651 7.943407 5.351503 35 1 0 -2.242822 8.955941 4.124738 36 1 0 -2.739595 7.103875 8.978929 37 1 0 -0.985766 6.852629 10.484253 38 1 0 0.697632 5.833823 11.965117 39 1 0 3.164651 4.936618 8.549744 40 1 0 1.455228 5.938304 7.061678 41 1 0 1.971930 8.707474 2.479594 42 1 0 0.541109 10.957483 -0.885609 43 1 0 -1.532112 11.548534 0.425907 44 1 0 -0.974367 11.057402 4.872957 45 1 0 -0.277737 10.078344 6.177004 46 1 0 -0.497666 6.482880 3.650290 47 1 0 -2.273072 6.493704 3.600655 48 1 0 -1.346253 7.412242 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892333 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622497 4.241477 4.795725 0.000000 5 N 5.413708 3.860090 5.491996 2.826814 0.000000 6 N 5.915557 5.161147 6.049088 3.047866 1.349132 7 N 7.603645 5.272527 5.338428 4.413837 2.190396 8 N 2.553814 5.229124 7.395238 2.727859 4.349754 9 N 9.344982 12.619600 13.025935 8.920142 10.071298 10 C 7.196432 5.803345 5.916656 3.989209 2.080706 11 C 6.559585 3.969741 5.035152 3.750558 1.344824 12 C 4.052607 3.006071 5.794099 2.422947 1.442306 13 C 4.016747 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985707 5.900286 2.441551 3.831519 15 C 3.744748 3.803338 5.649032 2.946296 5.024929 16 C 1.735412 4.199872 7.172933 2.922787 4.249580 17 C 1.715008 6.301589 9.520812 4.941142 5.873330 18 C 2.541795 6.309950 8.755334 4.027015 5.291367 19 C 8.184294 11.505244 12.136647 7.887247 9.074487 20 C 3.980050 7.583433 9.425496 4.684663 5.985502 21 C 4.700578 8.667193 10.764117 5.997303 6.957308 22 C 6.075185 9.887779 11.541234 6.875761 7.859544 23 C 6.759742 10.151654 11.114070 6.677720 7.912911 24 C 6.290349 9.249821 9.823167 5.530471 7.073663 25 C 4.973047 7.935995 8.908640 4.401236 6.062620 26 C 5.254618 2.376096 3.627787 2.357450 2.959178 27 C 6.423533 3.626557 2.351142 2.646958 3.573188 28 C 7.602387 4.082313 1.346221 4.033409 4.572782 29 C 7.848041 3.620391 2.355802 4.946214 5.047388 30 C 6.926010 2.346963 3.614024 4.796700 4.630425 31 C 5.593397 1.355755 4.073021 3.684327 3.624058 32 H 7.990449 6.877577 6.529515 4.707144 3.122693 33 H 6.731185 3.350251 4.847995 4.242496 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233356 35 H 2.858691 2.264887 6.244100 3.361105 4.106096 36 H 2.451175 7.213673 10.600532 6.002525 6.791752 37 H 4.426989 8.676868 11.295928 6.500945 7.200572 38 H 6.776864 10.749098 12.581766 7.894602 8.699201 39 H 7.115726 9.692990 9.660300 5.725952 7.413838 40 H 4.911151 7.321469 7.916533 3.567980 5.590036 41 H 6.561848 4.514926 2.593094 2.248153 3.693864 42 H 8.886862 4.508634 2.599507 5.991042 6.010106 43 H 7.367732 2.559750 4.514045 5.766746 5.367439 44 H 4.110064 2.312892 6.126613 3.364782 2.072521 45 H 3.472006 3.844045 6.735874 2.718545 2.046183 46 H 4.221933 4.646853 5.538522 2.603278 5.143160 47 H 3.518580 4.379709 6.626979 3.932859 5.938334 48 H 4.645939 3.475777 4.927485 3.337078 5.216348 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425392 6.386717 0.000000 9 N 9.077186 11.152978 7.617034 0.000000 10 C 1.321581 1.358163 5.705356 9.840609 0.000000 11 C 2.203459 1.321926 5.619711 11.234720 2.086501 12 C 2.430145 3.594924 3.343253 9.958544 3.466441 13 C 3.268886 4.341830 2.936435 9.933075 4.233636 14 C 4.598706 5.838929 2.467103 10.019526 5.690471 15 C 5.704049 6.832743 3.156639 10.327848 6.706618 16 C 4.708200 6.396357 1.304223 8.880047 5.965776 17 C 5.992455 7.999198 2.304994 7.760226 7.312935 18 C 5.202799 7.317350 1.376159 6.856217 6.506630 19 C 8.147496 10.283130 6.471358 1.163318 8.997983 20 C 5.569573 7.799486 2.454855 5.389542 6.791131 21 C 6.456279 8.713655 3.724394 4.831521 7.641307 22 C 7.169022 9.423219 4.867726 3.508992 8.243098 23 C 7.100872 9.303345 5.075132 2.592301 8.073276 24 C 6.302584 8.450180 4.238818 3.509436 7.269215 25 C 5.486541 7.659488 2.858237 4.832346 6.587884 26 C 3.959592 4.231498 4.394711 11.254135 4.543492 27 C 4.288990 4.257673 5.157695 11.403996 4.594830 28 C 5.353800 4.782495 6.512635 12.713144 5.406092 29 C 6.054508 5.257243 7.186388 13.811064 6.098970 30 C 5.826221 5.231660 6.663281 13.696180 6.059595 31 C 4.848660 4.738717 5.331459 12.483466 5.332375 32 H 2.100572 2.150609 6.330428 9.538997 1.081648 33 H 3.230984 2.150299 6.102729 12.178315 3.146631 34 H 3.239368 4.986434 1.873636 8.084747 4.352720 35 H 5.084337 6.086386 3.317777 10.925054 6.119327 36 H 6.856178 8.890908 3.348953 7.721970 8.166016 37 H 6.818420 9.037468 4.065941 5.637459 8.033592 38 H 7.989336 10.229636 5.828166 3.489829 9.034591 39 H 6.575482 8.599408 4.881095 3.491045 7.413997 40 H 5.105408 7.156266 2.511320 5.648467 6.174159 41 H 4.074531 4.326776 4.903110 10.588657 4.388468 42 H 6.991858 5.963090 8.262732 14.809047 6.906782 43 H 6.631268 5.922490 7.425803 14.614669 6.844012 44 H 3.262286 3.968151 4.053127 10.891615 4.125010 45 H 2.526150 4.200786 2.744777 9.134468 3.761678 46 H 5.590163 6.851050 2.959527 9.580958 6.574126 47 H 6.616995 7.836559 3.473133 10.541917 7.684213 48 H 6.029466 6.810228 4.157805 11.271592 6.880551 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323893 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810790 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953079 2.505770 1.501871 2.481056 17 C 7.162046 4.732495 4.781465 3.914705 4.691986 18 C 6.617675 4.331325 4.226762 3.662040 4.345549 19 C 10.276612 8.882835 8.851083 8.889262 9.228539 20 C 7.318175 5.298784 5.225765 4.916219 5.464047 21 C 8.292591 6.322780 6.462312 6.129743 6.764066 22 C 9.163278 7.398758 7.523036 7.323994 7.872311 23 C 9.165387 7.597205 7.555394 7.514811 7.903338 24 C 8.293623 6.771894 6.533126 6.569727 6.831542 25 C 7.327820 5.581759 5.284439 5.209910 5.523919 26 C 3.187209 2.502790 1.520213 2.534749 3.001530 27 C 3.555860 3.558561 2.529320 3.631785 3.688255 28 C 4.184573 4.691407 3.804238 4.784256 4.697968 29 C 4.495100 5.048621 4.346950 5.135725 5.138537 30 C 4.203056 4.366668 3.844397 4.425734 4.666692 31 C 3.554303 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453659 5.157673 6.595073 7.551890 33 H 1.080665 2.847929 3.525251 4.801868 5.820946 34 H 4.360299 2.662467 1.921360 2.473356 3.050389 35 H 4.864623 2.745435 2.170178 1.093068 2.158276 36 H 8.080579 5.685854 5.840303 4.953290 5.697780 37 H 8.532648 6.468026 6.753784 6.299235 7.052740 38 H 9.994890 8.253493 8.482995 8.258004 8.858137 39 H 8.549826 7.241493 6.880638 7.045291 7.165088 40 H 6.794022 5.116319 4.578767 4.582251 4.736413 41 H 3.860283 3.802166 2.722791 3.875186 3.838272 42 H 5.319185 6.093752 5.431267 6.189513 6.109931 43 H 4.867411 5.049420 4.694513 5.099549 5.380124 44 H 2.728881 1.090528 2.193457 2.811997 4.226492 45 H 3.310095 1.091126 2.181745 2.752683 4.187712 46 H 5.986668 4.210568 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032219 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451290 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850550 6.217454 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524247 12.810468 9.495459 30 C 5.864678 8.201587 7.933836 12.642358 9.045035 31 C 4.513858 6.829840 6.574511 11.406907 7.713147 32 H 6.755946 7.922149 7.025870 8.792140 7.098749 33 H 5.677228 7.564789 7.155650 11.189760 8.006923 34 H 2.414120 4.133191 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746924 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766757 4.026796 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237090 9.648539 6.840814 42 H 7.644921 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765169 8.638858 13.542563 9.826035 44 H 3.360259 5.081019 4.953750 9.799815 6.063662 45 H 2.558338 3.871794 3.485467 8.044568 4.414992 46 H 2.756293 4.798093 4.169254 8.518654 5.050778 47 H 2.703065 4.532845 4.421249 9.433379 5.597159 48 H 3.435157 5.726939 5.397136 10.189863 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968309 9.000091 8.949854 7.850095 6.650126 27 C 8.627744 9.521514 9.269801 8.058642 6.990216 28 C 10.014043 10.905856 10.628785 9.396881 8.355508 29 C 10.780563 11.773505 11.623182 10.445106 9.320362 30 C 10.267461 11.363722 11.377371 10.291980 9.074172 31 C 8.911802 10.034678 10.111073 9.076999 7.824287 32 H 7.857798 8.289049 8.012381 7.262601 6.775680 33 H 9.011308 9.968473 10.027320 9.136200 8.088056 34 H 5.030845 5.921349 5.768618 4.661699 3.471571 35 H 6.797867 8.064043 8.383722 7.524546 6.151347 36 H 2.940021 4.261493 5.278809 5.290273 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175344 8.952793 8.569350 7.307114 6.342396 42 H 11.859154 12.839650 12.659853 11.461983 10.360773 43 H 11.003040 12.152176 12.248666 11.208367 9.957002 44 H 7.009256 8.164454 8.485023 7.726639 6.497991 45 H 5.333801 6.431460 6.739751 6.042071 4.861281 46 H 6.415248 7.394212 7.256320 6.089859 4.862512 47 H 6.811414 7.960730 8.092707 7.110420 5.798603 48 H 7.818390 8.910807 8.889411 7.764957 6.488747 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382791 2.726834 2.397688 1.386489 32 H 5.510003 5.415644 6.192533 6.978503 7.052469 33 H 3.027621 3.504130 3.871790 3.856806 3.417806 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047874 5.008923 5.062022 4.101708 36 H 7.271857 8.290300 9.587220 10.018906 9.199185 37 H 8.272491 9.073943 10.447279 11.099682 10.461627 38 H 9.975702 10.540541 11.925854 12.764757 12.310672 39 H 8.076090 8.098272 9.380653 10.521400 10.511084 40 H 5.840850 6.068449 7.411630 8.423094 8.265753 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906603 4.958912 4.029723 45 H 3.453155 4.465316 5.684100 6.108455 5.413442 46 H 3.330106 3.685638 4.786439 5.491673 5.258173 47 H 4.009356 4.749066 5.679869 6.002825 5.434006 48 H 2.665144 3.207547 3.967100 4.283930 3.886534 31 32 33 34 35 31 C 0.000000 32 H 6.367480 0.000000 33 H 2.967397 4.162700 0.000000 34 H 4.428420 4.980545 4.932107 0.000000 35 H 2.821926 7.100080 4.716064 3.479359 0.000000 36 H 7.828973 8.726854 8.489344 5.173015 5.219205 37 H 9.082135 8.318490 9.186188 5.559769 6.815243 38 H 10.966865 9.037779 10.804991 6.943628 8.936746 39 H 9.374902 7.315683 9.416737 4.961804 8.060794 40 H 7.074134 6.428980 7.512126 2.703599 5.604224 41 H 3.371227 5.059655 4.087986 3.175954 4.531265 42 H 3.392061 7.736200 4.618917 6.934166 6.071246 43 H 2.137743 7.857212 3.942990 6.552919 4.572526 44 H 2.796427 5.163139 2.685919 3.641471 2.566115 45 H 4.096032 4.612445 3.793743 2.552435 3.055019 46 H 4.260371 7.308491 6.156643 2.616853 3.063772 47 H 4.433687 8.528813 6.746340 3.864066 2.517577 48 H 3.080086 7.765513 5.621150 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757200 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732868 9.992840 7.244906 5.378734 42 H 11.087039 12.184209 13.835374 11.496072 9.443895 43 H 9.714277 11.113970 13.068399 11.479274 9.188707 44 H 5.967027 7.011910 8.965494 8.253135 6.074422 45 H 4.770638 5.427608 7.243587 6.627011 4.574467 46 H 5.814316 6.861341 8.425340 6.309369 3.968366 47 H 5.432843 7.012126 8.900829 7.515773 5.117361 48 H 6.732159 8.111853 9.907823 8.018683 5.635094 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955480 4.508719 0.000000 45 H 4.539948 7.164071 6.067127 1.773242 0.000000 46 H 3.523953 6.455657 6.093240 4.759034 4.400001 47 H 4.917072 6.926147 6.014927 4.912508 4.844439 48 H 3.562911 5.188884 4.586889 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970766221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426731544 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.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 3.66D-15 for 2758. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1969 190. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2345 1313. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000258 -0.000003001 -0.000001953 2 9 -0.000000478 -0.000001570 -0.000000818 3 9 0.000002071 0.000002701 0.000001347 4 8 0.000000632 0.000000658 0.000000539 5 7 -0.000001876 0.000000627 0.000000926 6 7 -0.000002439 0.000001565 0.000001365 7 7 -0.000002855 0.000002312 0.000002034 8 7 0.000000494 -0.000000859 -0.000000643 9 7 0.000000140 0.000001870 0.000001224 10 6 -0.000002667 0.000002138 0.000001934 11 6 -0.000002380 0.000001079 0.000001053 12 6 -0.000001405 -0.000000216 0.000000088 13 6 0.000000067 -0.000000200 -0.000000127 14 6 0.000000787 -0.000001229 -0.000000997 15 6 0.000002301 -0.000001204 -0.000001252 16 6 0.000000406 -0.000001594 -0.000001034 17 6 -0.000000307 -0.000002605 -0.000001529 18 6 0.000000022 -0.000001426 -0.000001026 19 6 0.000000011 0.000001328 0.000000792 20 6 0.000000014 -0.000000717 -0.000000537 21 6 -0.000000698 -0.000001154 -0.000000488 22 6 -0.000000799 -0.000000399 -0.000000130 23 6 0.000000160 0.000000600 0.000000358 24 6 0.000000790 0.000001050 0.000000510 25 6 0.000000768 0.000000391 0.000000089 26 6 0.000000470 0.000000223 -0.000000031 27 6 0.000001080 0.000001325 0.000000675 28 6 0.000001651 0.000001604 0.000000657 29 6 0.000001094 0.000000939 0.000000393 30 6 0.000000394 -0.000000137 -0.000000166 31 6 0.000000278 -0.000000569 -0.000000333 32 1 -0.000002984 0.000003042 0.000002571 33 1 -0.000002275 0.000000713 0.000000896 34 1 0.000000532 0.000000531 0.000000093 35 1 0.000000378 -0.000001949 -0.000001331 36 1 -0.000000766 -0.000003180 -0.000001901 37 1 -0.000001321 -0.000001967 -0.000000994 38 1 -0.000001268 -0.000000777 -0.000000247 39 1 0.000001364 0.000001898 0.000000932 40 1 0.000001326 0.000000677 0.000000208 41 1 0.000001464 0.000001889 0.000000903 42 1 0.000001400 0.000001229 0.000000484 43 1 0.000000185 -0.000000743 -0.000000522 44 1 -0.000001825 -0.000001005 -0.000000266 45 1 -0.000001713 -0.000000691 -0.000000133 46 1 0.000002700 -0.000000398 -0.000000785 47 1 0.000002734 -0.000001881 -0.000001745 48 1 0.000002602 -0.000000919 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003180 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000046 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -5.00D-11 DEPred=-9.64D-12 R= 5.19D+00 Trust test= 5.19D+00 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-3.15735485D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 -0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 -0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 -0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 -0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 -0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06120 0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05364 -0.00000 0.00000 -0.00000 -0.00000 -3.05365 D13 0.09598 -0.00000 0.00000 -0.00000 -0.00000 0.09598 D14 -1.55611 -0.00000 0.00000 -0.00002 -0.00002 -1.55613 D15 2.58757 -0.00000 0.00000 -0.00002 -0.00002 2.58754 D16 0.53858 -0.00000 0.00000 -0.00002 -0.00002 0.53855 D17 1.47770 -0.00000 0.00000 -0.00002 -0.00002 1.47768 D18 -0.66181 -0.00000 0.00000 -0.00002 -0.00002 -0.66183 D19 -2.71080 -0.00000 0.00000 -0.00002 -0.00002 -2.71082 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00877 D27 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 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-0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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=-1.002696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983389 6.705347 2 9 0 -2.015821 10.796391 2.824373 3 9 0 2.461906 9.478492 0.052737 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107067 10.873409 5.928142 7 7 0 2.704442 12.485587 4.457015 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815246 4.266435 11.913518 10 6 0 3.051368 11.696185 5.506345 11 6 0 1.457801 12.111881 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084435 9.167519 4.203923 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446650 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201484 7.296351 8.061289 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211703 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089775 6.418178 10.052227 22 6 0 0.857428 5.854167 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252416 5.352685 8.964999 25 6 0 1.295658 5.915993 8.134338 26 6 0 0.061837 9.644873 2.768031 27 6 0 1.202550 9.324513 2.032176 28 6 0 1.349008 9.801974 0.737666 29 6 0 0.392144 10.601094 0.127931 30 6 0 -0.751300 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144772 32 1 0 4.023662 11.731597 5.978948 33 1 0 0.798767 12.498483 3.461010 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955947 4.124738 36 1 0 -2.739598 7.103862 8.978921 37 1 0 -0.985782 6.852600 10.484247 38 1 0 0.697618 5.833800 11.965113 39 1 0 3.164674 4.936662 8.549747 40 1 0 1.455249 5.938340 7.061680 41 1 0 1.971920 8.707467 2.479581 42 1 0 0.541090 10.957475 -0.885619 43 1 0 -1.532122 11.548537 0.425907 44 1 0 -0.974360 11.057413 4.872949 45 1 0 -0.277747 10.078347 6.176999 46 1 0 -0.497671 6.482884 3.650286 47 1 0 -2.273078 6.493710 3.600654 48 1 0 -1.346260 7.412246 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622498 4.241475 4.795728 0.000000 5 N 5.413712 3.860097 5.492014 2.826806 0.000000 6 N 5.915546 5.161155 6.049139 3.047873 1.349132 7 N 7.603649 5.272550 5.338455 4.413818 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349740 9 N 9.344982 12.619597 13.025943 8.920143 10.071277 10 C 7.196424 5.803362 5.916711 3.989204 2.080706 11 C 6.559598 3.969760 5.035151 3.750535 1.344824 12 C 4.052616 3.006065 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744741 3.803340 5.649022 2.946299 5.024929 16 C 1.735412 4.199870 7.172930 2.922786 4.249574 17 C 1.715008 6.301590 9.520811 4.941144 5.873329 18 C 2.541795 6.309949 8.755334 4.027015 5.291357 19 C 8.184294 11.505241 12.136654 7.887248 9.074466 20 C 3.980050 7.583431 9.425497 4.684663 5.985488 21 C 4.700577 8.667195 10.764125 5.997309 6.957306 22 C 6.075184 9.887780 11.541244 6.875766 7.859537 23 C 6.759742 10.151651 11.114075 6.677720 7.912891 24 C 6.290350 9.249814 9.823166 5.530465 7.073631 25 C 4.973048 7.935988 8.908637 4.401229 6.062589 26 C 5.254619 2.376095 3.627787 2.357451 2.959187 27 C 6.423532 3.626557 2.351142 2.646960 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848039 3.620392 2.355802 4.946215 5.047406 30 C 6.926009 2.346963 3.614025 4.796701 4.630441 31 C 5.593398 1.355755 4.073021 3.684327 3.624070 32 H 7.990434 6.877594 6.529589 4.707145 3.122692 33 H 6.731208 3.350273 4.847958 4.242464 2.133606 34 H 4.078723 4.769511 5.746849 0.978721 3.233342 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213674 10.600532 6.002527 6.791753 37 H 4.426988 8.676874 11.295940 6.500955 7.200582 38 H 6.776863 10.749101 12.581780 7.894610 8.699201 39 H 7.115727 9.692980 9.660295 5.725942 7.413797 40 H 4.911154 7.321459 7.916522 3.567964 5.589994 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886859 4.508634 2.599507 5.991044 6.010126 43 H 7.367732 2.559751 4.514045 5.766747 5.367455 44 H 4.110085 2.312885 6.126610 3.364782 2.072522 45 H 3.472008 3.844033 6.735882 2.718547 2.046182 46 H 4.221926 4.646855 5.538513 2.603281 5.143157 47 H 3.518569 4.379710 6.626969 3.932861 5.938333 48 H 4.645934 3.475780 4.927474 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425370 6.386694 0.000000 9 N 9.077153 11.152926 7.617035 0.000000 10 C 1.321581 1.358163 5.705330 9.840556 0.000000 11 C 2.203459 1.321926 5.619695 11.234686 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268895 4.341827 2.936434 9.933076 4.233641 14 C 4.598705 5.838929 2.467103 10.019528 5.690470 15 C 5.704055 6.832742 3.156643 10.327855 6.706622 16 C 4.708187 6.396348 1.304223 8.880048 5.965763 17 C 5.992435 7.999191 2.304994 7.760226 7.312915 18 C 5.202775 7.317330 1.376160 6.856218 6.506602 19 C 8.147463 10.283081 6.471359 1.163318 8.997932 20 C 5.569543 7.799455 2.454855 5.389542 6.791093 21 C 6.456259 8.713638 3.724396 4.831520 7.641281 22 C 7.168999 9.423193 4.867727 3.508992 8.243065 23 C 7.100839 9.303300 5.075133 2.592301 8.073227 24 C 6.302541 8.450120 4.238818 3.509436 7.269154 25 C 5.486498 7.659434 2.858236 4.832346 6.587828 26 C 3.959617 4.231511 4.394710 11.254137 4.543517 27 C 4.289030 4.257688 5.157694 11.404001 4.594867 28 C 5.353846 4.782524 6.512634 12.713150 5.406142 29 C 6.054549 5.257281 7.186386 13.811068 6.099020 30 C 5.826252 5.231697 6.663280 13.696181 6.059635 31 C 4.848682 4.738743 5.331457 12.483467 5.332403 32 H 2.100572 2.150610 6.330398 9.538931 1.081648 33 H 3.230984 2.150300 6.102717 12.178286 3.146632 34 H 3.239361 4.986409 1.873634 8.084748 4.352703 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856158 8.890903 3.348953 7.721971 8.165996 37 H 6.818410 9.037467 4.065943 5.637458 8.033579 38 H 7.989319 10.229620 5.828168 3.489828 9.034565 39 H 6.575433 8.599333 4.881095 3.491046 7.413925 40 H 5.105358 7.156200 2.511319 5.648467 6.174094 41 H 4.074572 4.326779 4.903109 10.588663 4.388501 42 H 6.991902 5.963133 8.262730 14.809052 6.906837 43 H 6.631296 5.922530 7.425801 14.614669 6.844051 44 H 3.262282 3.968156 4.053133 10.891617 4.125010 45 H 2.526141 4.200785 2.744773 9.134471 3.761672 46 H 5.590170 6.851042 2.959531 9.580965 6.574127 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029479 6.810233 4.157808 11.271598 6.880564 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732502 4.781468 3.914705 4.691982 18 C 6.617666 4.331328 4.226764 3.662040 4.345549 19 C 10.276580 8.882834 8.851084 8.889263 9.228545 20 C 7.318156 5.298785 5.225766 4.916220 5.464049 21 C 8.292587 6.322790 6.462319 6.129745 6.764066 22 C 9.163268 7.398766 7.523042 7.323996 7.872313 23 C 9.165358 7.597204 7.555395 7.514812 7.903343 24 C 8.293579 6.771884 6.533122 6.569728 6.831550 25 C 7.327780 5.581748 5.284434 5.209910 5.523926 26 C 3.187210 2.502791 1.520213 2.534748 3.001528 27 C 3.555854 3.558565 2.529320 3.631781 3.688249 28 C 4.184577 4.691411 3.804238 4.784252 4.697961 29 C 4.495114 5.048623 4.346950 5.135721 5.138530 30 C 4.203075 4.366668 3.844396 4.425732 4.666689 31 C 3.554317 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551896 33 H 1.080665 2.847930 3.525236 4.801866 5.820936 34 H 4.360274 2.662464 1.921359 2.473355 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080587 5.685863 5.840306 4.953290 5.697775 37 H 8.532660 6.468044 6.753795 6.299238 7.052737 38 H 9.994888 8.253506 8.483004 8.258007 8.858137 39 H 8.549768 7.241477 6.880629 7.045291 7.165098 40 H 6.793968 5.116299 4.578755 4.582250 4.736424 41 H 3.860269 3.802171 2.722792 3.875183 3.838266 42 H 5.319201 6.093754 5.431267 6.189509 6.109924 43 H 4.867436 5.049419 4.694512 5.099547 5.380122 44 H 2.728888 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451260 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217455 5.715872 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420478 7.309295 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577103 8.976993 8.524247 12.810472 9.495459 30 C 5.864676 8.201587 7.933835 12.642360 9.045035 31 C 4.513857 6.829841 6.574511 11.406907 7.713146 32 H 6.755929 7.922121 7.025835 8.792076 7.098702 33 H 5.677229 7.564803 7.155648 11.189734 8.006912 34 H 2.414119 4.133192 3.109911 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862469 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648545 6.840816 42 H 7.644918 10.048518 9.604234 13.825682 10.568112 43 H 6.509879 8.765169 8.638857 13.542564 9.826034 44 H 3.360269 5.081037 4.953762 9.799818 6.063670 45 H 2.558333 3.871798 3.485468 8.044571 4.414994 46 H 2.756293 4.798088 4.169254 8.518661 5.050780 47 H 2.703064 4.532838 4.421248 9.433385 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968315 9.000096 8.949856 7.850091 6.650121 27 C 8.627751 9.521522 9.269804 8.058639 6.990211 28 C 10.014051 10.905865 10.628788 9.396878 8.355504 29 C 10.780570 11.773512 11.623185 10.445103 9.320357 30 C 10.267466 11.363727 11.377371 10.291976 9.074167 31 C 8.911807 10.034682 10.111073 9.076994 7.824281 32 H 7.857759 8.289003 8.012319 7.262530 6.775615 33 H 9.011313 9.968470 10.027297 9.136160 8.088020 34 H 5.030851 5.921354 5.768619 4.661695 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261492 5.278810 5.290275 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175353 8.952802 8.569355 7.307112 6.342392 42 H 11.859160 12.839657 12.659856 11.461980 10.360769 43 H 11.003044 12.152180 12.248667 11.208363 9.956997 44 H 7.009274 8.164468 8.485028 7.726635 6.497988 45 H 5.333813 6.431471 6.739754 6.042065 4.861273 46 H 6.415248 7.394213 7.256326 6.089868 4.862521 47 H 6.811410 7.960729 8.092713 7.110431 5.798613 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510033 5.415693 6.192597 6.978565 7.052517 33 H 3.027603 3.504096 3.871761 3.856792 3.417809 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271858 8.290301 9.587220 10.018905 9.199185 37 H 8.272502 9.073955 10.447291 11.099693 10.461636 38 H 9.975710 10.540553 11.925865 12.764767 12.310680 39 H 8.076081 8.098265 9.380646 10.521393 10.511076 40 H 5.840839 6.068437 7.411620 8.423084 8.265744 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958907 4.029716 45 H 3.453155 4.465322 5.684105 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491668 5.258170 47 H 4.009354 4.749059 5.679861 6.002818 5.434002 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367512 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980530 4.932079 0.000000 35 H 2.821924 7.100082 4.716075 3.479358 0.000000 36 H 7.828974 8.726824 8.489364 5.173016 5.219205 37 H 9.082144 8.318465 9.186211 5.559777 6.815246 38 H 10.966872 9.037740 10.804998 6.943635 8.936748 39 H 9.374894 7.315601 9.416682 4.961796 8.060793 40 H 7.074124 6.428910 7.512075 2.703584 5.604223 41 H 3.371227 5.059701 4.087945 3.175956 4.531262 42 H 3.392060 7.736269 4.618906 6.934167 6.071241 43 H 2.137743 7.857258 3.943005 6.552919 4.572523 44 H 2.796421 5.163136 2.685932 3.641472 2.566121 45 H 4.096027 4.612437 3.793749 2.552435 3.055009 46 H 4.260371 7.308496 6.156624 2.616858 3.063773 47 H 4.433686 8.528815 6.746335 3.864069 2.517577 48 H 3.080085 7.765530 5.621139 3.718297 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304075 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992853 7.244899 5.378722 42 H 11.087038 12.184219 13.835384 11.496066 9.443885 43 H 9.714277 11.113978 13.068405 11.479267 9.188698 44 H 5.967046 7.011937 8.965513 8.253123 6.074410 45 H 4.770644 5.427628 7.243602 6.626999 4.574450 46 H 5.814310 6.861338 8.425341 6.309381 3.968379 47 H 5.432834 7.012117 8.900825 7.515788 5.117378 48 H 6.732154 8.111852 9.907824 8.018692 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955475 4.508712 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523947 6.455651 6.093239 4.759040 4.400000 47 H 4.917065 6.926138 6.014924 4.912514 4.844433 48 H 3.562904 5.188876 4.586887 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970131676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426097359 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.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 4.00D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1095 307. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2837 2430. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000208 -0.000003044 -0.000001867 2 9 -0.000000499 -0.000001538 -0.000000990 3 9 0.000002201 0.000002688 0.000001271 4 8 0.000000609 0.000000876 0.000000206 5 7 -0.000002103 0.000000836 0.000000726 6 7 -0.000002079 0.000001308 0.000001307 7 7 -0.000002814 0.000002122 0.000001717 8 7 0.000000320 -0.000000929 -0.000000664 9 7 0.000000060 0.000001890 0.000001153 10 6 -0.000002786 0.000002318 0.000002220 11 6 -0.000002432 0.000001159 0.000001384 12 6 -0.000001412 -0.000000479 0.000000021 13 6 0.000000195 -0.000000083 -0.000000137 14 6 0.000000741 -0.000001315 -0.000000942 15 6 0.000002303 -0.000001028 -0.000001081 16 6 0.000000373 -0.000001684 -0.000001174 17 6 -0.000000420 -0.000002563 -0.000001624 18 6 0.000000043 -0.000001410 -0.000000833 19 6 0.000000145 0.000001314 0.000000869 20 6 0.000000006 -0.000000715 -0.000000413 21 6 -0.000000724 -0.000001089 -0.000000669 22 6 -0.000000576 -0.000000516 -0.000000188 23 6 -0.000000038 0.000000661 0.000000437 24 6 0.000000758 0.000001049 0.000000526 25 6 0.000000739 0.000000357 0.000000096 26 6 0.000000563 0.000000203 0.000000101 27 6 0.000001256 0.000001285 0.000000562 28 6 0.000001318 0.000001670 0.000000879 29 6 0.000001190 0.000000926 0.000000339 30 6 0.000000523 -0.000000171 -0.000000205 31 6 0.000000093 -0.000000444 -0.000000348 32 1 -0.000002977 0.000003055 0.000002511 33 1 -0.000002252 0.000000728 0.000000942 34 1 0.000000577 0.000000383 0.000000269 35 1 0.000000346 -0.000001983 -0.000001326 36 1 -0.000000668 -0.000003196 -0.000001896 37 1 -0.000001317 -0.000001937 -0.000000993 38 1 -0.000001253 -0.000000763 -0.000000249 39 1 0.000001358 0.000001880 0.000000955 40 1 0.000001315 0.000000695 0.000000163 41 1 0.000001463 0.000001874 0.000000932 42 1 0.000001375 0.000001222 0.000000542 43 1 0.000000161 -0.000000750 -0.000000511 44 1 -0.000001828 -0.000001023 -0.000000311 45 1 -0.000001699 -0.000000580 -0.000000036 46 1 0.000002721 -0.000000411 -0.000000797 47 1 0.000002724 -0.000001925 -0.000001763 48 1 0.000002608 -0.000000920 -0.000001108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003196 RMS 0.000001352 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 0.000000042 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= 1.82D-11 DEPred=-1.00D-11 R=-1.81D+00 Trust test=-1.81D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.25636161D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976485D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 -0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 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=-5.834993D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983395 6.705351 2 9 0 -2.015820 10.796386 2.824369 3 9 0 2.461922 9.478501 0.052751 4 8 0 1.049063 8.394233 4.505522 5 7 0 1.083580 11.158343 5.096596 6 7 0 2.107078 10.873412 5.928115 7 7 0 2.704418 12.485609 4.456996 8 7 0 -0.529294 7.361545 6.476197 9 7 0 3.815242 4.266421 11.913516 10 6 0 3.051366 11.696199 5.506313 11 6 0 1.457775 12.111899 4.225239 12 6 0 -0.144641 10.403713 5.144057 13 6 0 -0.084434 9.167517 4.203926 14 6 0 -1.387740 8.321466 4.371864 15 6 0 -1.376295 7.099204 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201484 7.296356 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016498 4.738410 11.211702 20 6 0 0.111993 6.451373 8.664039 21 6 0 -0.089770 6.418185 10.052230 22 6 0 0.857432 5.854171 10.892030 23 6 0 2.034938 5.317648 10.349718 24 6 0 2.252405 5.352665 8.964998 25 6 0 1.295648 5.915976 8.134337 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202558 9.324516 2.032184 28 6 0 1.349020 9.801979 0.737675 29 6 0 0.392156 10.601097 0.127937 30 6 0 -0.751291 10.927086 0.851524 31 6 0 -0.895472 10.448475 2.144773 32 1 0 4.023668 11.731612 5.978899 33 1 0 0.798726 12.498506 3.461024 34 1 0 0.851651 7.943409 5.351502 35 1 0 -2.242822 8.955944 4.124739 36 1 0 -2.739596 7.103871 8.978927 37 1 0 -0.985771 6.852619 10.484252 38 1 0 0.697627 5.833814 11.965116 39 1 0 3.164658 4.936631 8.549745 40 1 0 1.455235 5.938315 7.061679 41 1 0 1.971927 8.707472 2.479591 42 1 0 0.541106 10.957480 -0.885612 43 1 0 -1.532114 11.548535 0.425907 44 1 0 -0.974365 11.057405 4.872956 45 1 0 -0.277738 10.078345 6.177003 46 1 0 -0.497667 6.482882 3.650289 47 1 0 -2.273074 6.493706 3.600655 48 1 0 -1.346256 7.412244 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795726 0.000000 5 N 5.413710 3.860092 5.492001 2.826812 0.000000 6 N 5.915556 5.161149 6.049099 3.047868 1.349132 7 N 7.603647 5.272532 5.338434 4.413832 2.190396 8 N 2.553814 5.229124 7.395238 2.727859 4.349751 9 N 9.344982 12.619600 13.025936 8.920142 10.071294 10 C 7.196432 5.803349 5.916669 3.989208 2.080706 11 C 6.559589 3.969745 5.035152 3.750553 1.344824 12 C 4.052610 3.006070 5.794100 2.422946 1.442306 13 C 4.016748 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744746 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199872 7.172932 2.922787 4.249579 17 C 1.715008 6.301591 9.520812 4.941143 5.873331 18 C 2.541795 6.309951 8.755333 4.027015 5.291365 19 C 8.184294 11.505244 12.136647 7.887248 9.074482 20 C 3.980050 7.583434 9.425495 4.684663 5.985499 21 C 4.700578 8.667195 10.764119 5.997305 6.957310 22 C 6.075185 9.887781 11.541236 6.875762 7.859544 23 C 6.759742 10.151654 11.114070 6.677720 7.912907 24 C 6.290350 9.249820 9.823165 5.530469 7.073655 25 C 4.973047 7.935993 8.908638 4.401234 6.062612 26 C 5.254619 2.376096 3.627787 2.357450 2.959180 27 C 6.423533 3.626557 2.351142 2.646958 3.573191 28 C 7.602386 4.082313 1.346221 4.033410 4.572786 29 C 7.848042 3.620391 2.355802 4.946214 5.047392 30 C 6.926010 2.346963 3.614024 4.796700 4.630429 31 C 5.593398 1.355755 4.073021 3.684327 3.624061 32 H 7.990447 6.877581 6.529532 4.707144 3.122693 33 H 6.731192 3.350256 4.847986 4.242488 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233353 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213675 10.600532 6.002526 6.791754 37 H 4.426989 8.676871 11.295931 6.500948 7.200577 38 H 6.776864 10.749100 12.581770 7.894605 8.699203 39 H 7.115726 9.692987 9.660297 5.725948 7.413826 40 H 4.911152 7.321466 7.916528 3.567974 5.590024 41 H 6.561847 4.514926 2.593094 2.248153 3.693866 42 H 8.886862 4.508634 2.599507 5.991042 6.010111 43 H 7.367733 2.559750 4.514045 5.766746 5.367443 44 H 4.110070 2.312891 6.126613 3.364782 2.072521 45 H 3.472008 3.844043 6.735876 2.718545 2.046183 46 H 4.221931 4.646853 5.538519 2.603279 5.143159 47 H 3.518576 4.379709 6.626977 3.932860 5.938334 48 H 4.645937 3.475777 4.927482 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425388 6.386712 0.000000 9 N 9.077178 11.152967 7.617035 0.000000 10 C 1.321581 1.358163 5.705350 9.840597 0.000000 11 C 2.203459 1.321926 5.619707 11.234712 2.086501 12 C 2.430144 3.594924 3.343253 9.958543 3.466440 13 C 3.268889 4.341829 2.936435 9.933075 4.233638 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704050 6.832742 3.156640 10.327850 6.706619 16 C 4.708197 6.396355 1.304223 8.880047 5.965774 17 C 5.992451 7.999198 2.304994 7.760226 7.312932 18 C 5.202795 7.317347 1.376159 6.856218 6.506625 19 C 8.147489 10.283119 6.471358 1.163318 8.997972 20 C 5.569567 7.799480 2.454855 5.389542 6.791123 21 C 6.456276 8.713653 3.724395 4.831521 7.641304 22 C 7.169019 9.423215 4.867726 3.508992 8.243093 23 C 7.100865 9.303335 5.075132 2.592301 8.073265 24 C 6.302573 8.450165 4.238818 3.509436 7.269200 25 C 5.486530 7.659475 2.858236 4.832346 6.587870 26 C 3.959598 4.231500 4.394711 11.254136 4.543498 27 C 4.288999 4.257676 5.157695 11.403997 4.594838 28 C 5.353811 4.782501 6.512635 12.713145 5.406103 29 C 6.054518 5.257251 7.186388 13.811064 6.098981 30 C 5.826228 5.231668 6.663281 13.696180 6.059604 31 C 4.848665 4.738723 5.331459 12.483467 5.332381 32 H 2.100572 2.150610 6.330422 9.538982 1.081648 33 H 3.230984 2.150299 6.102727 12.178309 3.146632 34 H 3.239367 4.986428 1.873636 8.084747 4.352717 35 H 5.084337 6.086388 3.317777 10.925054 6.119328 36 H 6.856175 8.890908 3.348953 7.721970 8.166013 37 H 6.818421 9.037471 4.065941 5.637459 8.033593 38 H 7.989335 10.229636 5.828167 3.489829 9.034588 39 H 6.575468 8.599388 4.881095 3.491045 7.413978 40 H 5.105394 7.156248 2.511320 5.648467 6.174141 41 H 4.074541 4.326776 4.903109 10.588657 4.388476 42 H 6.991868 5.963100 8.262732 14.809048 6.906795 43 H 6.631275 5.922498 7.425802 14.614669 6.844020 44 H 3.262285 3.968152 4.053129 10.891615 4.125010 45 H 2.526148 4.200786 2.744777 9.134469 3.761677 46 H 5.590165 6.851048 2.959528 9.580960 6.574126 47 H 6.616995 7.836559 3.473134 10.541918 7.684213 48 H 6.029469 6.810229 4.157806 11.271594 6.880554 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413363 2.953080 2.505770 1.501871 2.481056 17 C 7.162048 4.732497 4.781466 3.914705 4.691984 18 C 6.617674 4.331327 4.226763 3.662040 4.345549 19 C 10.276605 8.882835 8.851084 8.889262 9.228541 20 C 7.318171 5.298785 5.225766 4.916219 5.464047 21 C 8.292592 6.322784 6.462314 6.129744 6.764066 22 C 9.163278 7.398761 7.523038 7.323995 7.872311 23 C 9.165380 7.597205 7.555395 7.514811 7.903339 24 C 8.293611 6.771891 6.533125 6.569727 6.831545 25 C 7.327810 5.581755 5.284438 5.209910 5.523921 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555858 3.558562 2.529320 3.631784 3.688254 28 C 4.184574 4.691408 3.804238 4.784255 4.697966 29 C 4.495103 5.048621 4.346950 5.135724 5.138535 30 C 4.203060 4.366668 3.844397 4.425734 4.666691 31 C 3.554305 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157675 6.595073 7.551892 33 H 1.080665 2.847929 3.525247 4.801867 5.820943 34 H 4.360293 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745435 2.170178 1.093068 2.158276 36 H 8.080583 5.685857 5.840304 4.953290 5.697778 37 H 8.532654 6.468032 6.753788 6.299236 7.052739 38 H 9.994892 8.253498 8.482998 8.258005 8.858137 39 H 8.549810 7.241488 6.880635 7.045291 7.165091 40 H 6.794007 5.116312 4.578763 4.582250 4.736416 41 H 3.860280 3.802167 2.722791 3.875185 3.838270 42 H 5.319188 6.093753 5.431267 6.189513 6.109929 43 H 4.867416 5.049420 4.694513 5.099548 5.380123 44 H 2.728882 1.090528 2.193458 2.811999 4.226494 45 H 3.310095 1.091126 2.181745 2.752682 4.187711 46 H 5.986665 4.210569 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769032 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451290 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850549 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752678 8.693908 29 C 6.577105 8.976994 8.524248 12.810469 9.495459 30 C 5.864678 8.201587 7.933836 12.642359 9.045035 31 C 4.513858 6.829841 6.574512 11.406907 7.713147 32 H 6.755942 7.922144 7.025863 8.792126 7.098739 33 H 5.677228 7.564793 7.155650 11.189754 8.006921 34 H 2.414120 4.133192 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648540 6.840813 42 H 7.644920 10.048519 9.604235 13.825679 10.568111 43 H 6.509881 8.765170 8.638859 13.542564 9.826035 44 H 3.360262 5.081024 4.953753 9.799816 6.063664 45 H 2.558337 3.871796 3.485468 8.044569 4.414993 46 H 2.756293 4.798092 4.169254 8.518656 5.050779 47 H 2.703064 4.532843 4.421249 9.433380 5.597159 48 H 3.435157 5.726938 5.397136 10.189865 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968311 9.000092 8.949855 7.850093 6.650124 27 C 8.627746 9.521516 9.269801 8.058640 6.990213 28 C 10.014045 10.905859 10.628785 9.396879 8.355506 29 C 10.780565 11.773507 11.623183 10.445105 9.320360 30 C 10.267463 11.363724 11.377371 10.291979 9.074170 31 C 8.911804 10.034679 10.111073 9.076997 7.824285 32 H 7.857792 8.289041 8.012368 7.262584 6.775664 33 H 9.011311 9.968474 10.027315 9.136189 8.088046 34 H 5.030847 5.921351 5.768618 4.661697 3.471569 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261493 5.278810 5.290273 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175346 8.952795 8.569350 7.307112 6.342393 42 H 11.859156 12.839652 12.659853 11.461981 10.360771 43 H 11.003042 12.152178 12.248667 11.208366 9.957001 44 H 7.009262 8.164458 8.485025 7.726637 6.497990 45 H 5.333806 6.431464 6.739752 6.042069 4.861278 46 H 6.415248 7.394212 7.256322 6.089862 4.862515 47 H 6.811412 7.960730 8.092709 7.110423 5.798606 48 H 7.818390 8.910808 8.889412 7.764959 6.488749 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510010 5.415655 6.192548 6.978517 7.052480 33 H 3.027617 3.504122 3.871783 3.856803 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008922 5.062022 4.101708 36 H 7.271857 8.290300 9.587220 10.018906 9.199186 37 H 8.272495 9.073946 10.447283 11.099686 10.461631 38 H 9.975705 10.540545 11.925857 12.764760 12.310675 39 H 8.076087 8.098269 9.380649 10.521397 10.511081 40 H 5.840846 6.068444 7.411626 8.423090 8.265750 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906603 4.958911 4.029722 45 H 3.453155 4.465318 5.684101 6.108456 5.413441 46 H 3.330105 3.685636 4.786437 5.491671 5.258172 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207546 3.967098 4.283928 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367487 0.000000 33 H 2.967397 4.162700 0.000000 34 H 4.428420 4.980542 4.932100 0.000000 35 H 2.821926 7.100080 4.716066 3.479359 0.000000 36 H 7.828974 8.726849 8.489350 5.173015 5.219205 37 H 9.082138 8.318488 9.186196 5.559772 6.815244 38 H 10.966868 9.037774 10.804995 6.943630 8.936747 39 H 9.374899 7.315662 9.416722 4.961801 8.060793 40 H 7.074131 6.428961 7.512112 2.703594 5.604224 41 H 3.371227 5.059665 4.087976 3.175954 4.531265 42 H 3.392061 7.736215 4.618914 6.934166 6.071245 43 H 2.137743 7.857223 3.942993 6.552919 4.572526 44 H 2.796426 5.163138 2.685922 3.641471 2.566116 45 H 4.096031 4.612443 3.793745 2.552435 3.055017 46 H 4.260371 7.308492 6.156638 2.616854 3.063772 47 H 4.433687 8.528814 6.746338 3.864067 2.517577 48 H 3.080085 7.765517 5.621147 3.718295 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324872 0.000000 38 H 4.727036 2.462672 0.000000 39 H 6.304073 4.963808 4.307660 0.000000 40 H 4.757201 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732871 9.992843 7.244902 5.378729 42 H 11.087039 12.184213 13.835377 11.496069 9.443891 43 H 9.714279 11.113974 13.068402 11.479272 9.188704 44 H 5.967032 7.011918 8.965500 8.253131 6.074417 45 H 4.770641 5.427615 7.243592 6.627007 4.574461 46 H 5.814314 6.861340 8.425340 6.309373 3.968370 47 H 5.432840 7.012123 8.900827 7.515777 5.117366 48 H 6.732158 8.111853 9.907823 8.018686 5.635096 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955480 4.508718 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523951 6.455655 6.093239 4.759035 4.400001 47 H 4.917070 6.926145 6.014927 4.912509 4.844438 48 H 3.562910 5.188882 4.586888 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970276003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426241423 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000008 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3335 927. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000256 -0.000003013 -0.000001933 2 9 -0.000000481 -0.000001570 -0.000000820 3 9 0.000002082 0.000002699 0.000001342 4 8 0.000000638 0.000000672 0.000000498 5 7 -0.000001968 0.000000655 0.000000866 6 7 -0.000002325 0.000001531 0.000001398 7 7 -0.000002886 0.000002269 0.000001995 8 7 0.000000488 -0.000000874 -0.000000617 9 7 0.000000088 0.000001897 0.000001179 10 6 -0.000002688 0.000002165 0.000001970 11 6 -0.000002303 0.000001123 0.000001093 12 6 -0.000001435 -0.000000277 0.000000073 13 6 0.000000112 -0.000000192 -0.000000111 14 6 0.000000773 -0.000001243 -0.000000997 15 6 0.000002306 -0.000001172 -0.000001225 16 6 0.000000391 -0.000001591 -0.000001068 17 6 -0.000000316 -0.000002598 -0.000001543 18 6 0.000000016 -0.000001431 -0.000000999 19 6 0.000000235 0.000001206 0.000000980 20 6 0.000000010 -0.000000720 -0.000000495 21 6 -0.000000715 -0.000001131 -0.000000574 22 6 -0.000000884 -0.000000366 -0.000000094 23 6 0.000000050 0.000000656 0.000000310 24 6 0.000000806 0.000001059 0.000000370 25 6 0.000000720 0.000000406 0.000000090 26 6 0.000000452 0.000000230 -0.000000001 27 6 0.000001135 0.000001317 0.000000628 28 6 0.000001600 0.000001620 0.000000683 29 6 0.000001102 0.000000934 0.000000394 30 6 0.000000432 -0.000000145 -0.000000187 31 6 0.000000242 -0.000000541 -0.000000344 32 1 -0.000003001 0.000003046 0.000002555 33 1 -0.000002279 0.000000708 0.000000895 34 1 0.000000539 0.000000506 0.000000124 35 1 0.000000367 -0.000001945 -0.000001336 36 1 -0.000000741 -0.000003182 -0.000001913 37 1 -0.000001309 -0.000001971 -0.000000992 38 1 -0.000001252 -0.000000788 -0.000000223 39 1 0.000001390 0.000001885 0.000000947 40 1 0.000001332 0.000000680 0.000000209 41 1 0.000001465 0.000001885 0.000000910 42 1 0.000001396 0.000001225 0.000000497 43 1 0.000000183 -0.000000746 -0.000000515 44 1 -0.000001839 -0.000000996 -0.000000285 45 1 -0.000001716 -0.000000676 -0.000000109 46 1 0.000002705 -0.000000403 -0.000000787 47 1 0.000002732 -0.000001887 -0.000001747 48 1 0.000002603 -0.000000918 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003182 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000043 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= 3.00D-11 DEPred=-5.83D-12 R=-5.14D+00 Trust test=-5.14D+00 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.74303333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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=-8.414258D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995621 7.983387 6.705346 2 9 0 -2.015821 10.796393 2.824373 3 9 0 2.461903 9.478489 0.052735 4 8 0 1.049062 8.394236 4.505519 5 7 0 1.083587 11.158337 5.096602 6 7 0 2.107066 10.873410 5.928146 7 7 0 2.704446 12.485583 4.457016 8 7 0 -0.529292 7.361553 6.476196 9 7 0 3.815248 4.266437 11.913518 10 6 0 3.051369 11.696183 5.506349 11 6 0 1.457806 12.111877 4.225239 12 6 0 -0.144641 10.403717 5.144054 13 6 0 -0.084436 9.167520 4.203923 14 6 0 -1.387741 8.321470 4.371862 15 6 0 -1.376299 7.099208 3.446650 16 6 0 -1.519537 7.873714 5.799364 17 6 0 -2.201485 7.296349 8.061288 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016503 4.738423 11.211703 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089777 6.418173 10.052226 22 6 0 0.857426 5.854162 10.892027 23 6 0 2.034943 5.317658 10.349718 24 6 0 2.252419 5.352691 8.964999 25 6 0 1.295660 5.915998 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202549 9.324512 2.032176 28 6 0 1.349006 9.801972 0.737665 29 6 0 0.392142 10.601092 0.127929 30 6 0 -0.751300 10.927087 0.851521 31 6 0 -0.895476 10.448479 2.144772 32 1 0 4.023662 11.731596 5.978954 33 1 0 0.798774 12.498479 3.461006 34 1 0 0.851650 7.943415 5.351500 35 1 0 -2.242823 8.955949 4.124739 36 1 0 -2.739599 7.103859 8.978920 37 1 0 -0.985786 6.852591 10.484247 38 1 0 0.697614 5.833792 11.965112 39 1 0 3.164679 4.936672 8.549748 40 1 0 1.455254 5.938350 7.061681 41 1 0 1.971918 8.707466 2.479580 42 1 0 0.541088 10.957473 -0.885621 43 1 0 -1.532123 11.548537 0.425906 44 1 0 -0.974359 11.057416 4.872947 45 1 0 -0.277747 10.078349 6.176998 46 1 0 -0.497672 6.482885 3.650286 47 1 0 -2.273080 6.493712 3.600655 48 1 0 -1.346262 7.412248 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622499 4.241476 4.795728 0.000000 5 N 5.413714 3.860098 5.492016 2.826805 0.000000 6 N 5.915546 5.161156 6.049146 3.047875 1.349132 7 N 7.603651 5.272552 5.338458 4.413815 2.190396 8 N 2.553814 5.229121 7.395236 2.727857 4.349739 9 N 9.344982 12.619597 13.025943 8.920143 10.071276 10 C 7.196425 5.803364 5.916718 3.989204 2.080706 11 C 6.559601 3.969761 5.035150 3.750531 1.344824 12 C 4.052618 3.006065 5.794105 2.422946 1.442306 13 C 4.016751 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900281 2.441551 3.831518 15 C 3.744740 3.803340 5.649020 2.946299 5.024929 16 C 1.735412 4.199871 7.172929 2.922786 4.249574 17 C 1.715008 6.301592 9.520811 4.941144 5.873331 18 C 2.541795 6.309950 8.755333 4.027016 5.291357 19 C 8.184294 11.505241 12.136654 7.887249 9.074465 20 C 3.980050 7.583432 9.425497 4.684663 5.985487 21 C 4.700577 8.667198 10.764127 5.997311 6.957309 22 C 6.075184 9.887782 11.541245 6.875768 7.859540 23 C 6.759743 10.151652 11.114075 6.677721 7.912890 24 C 6.290351 9.249813 9.823164 5.530464 7.073626 25 C 4.973048 7.935987 8.908634 4.401227 6.062584 26 C 5.254620 2.376095 3.627787 2.357451 2.959188 27 C 6.423533 3.626557 2.351142 2.646960 3.573203 28 C 7.602385 4.082314 1.346221 4.033412 4.572801 29 C 7.848040 3.620392 2.355802 4.946215 5.047408 30 C 6.926010 2.346963 3.614025 4.796701 4.630443 31 C 5.593400 1.355755 4.073021 3.684327 3.624071 32 H 7.990434 6.877596 6.529598 4.707146 3.122692 33 H 6.731213 3.350275 4.847953 4.242459 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233340 35 H 2.858691 2.264888 6.244095 3.361105 4.106098 36 H 2.451174 7.213676 10.600532 6.002528 6.791755 37 H 4.426988 8.676878 11.295943 6.500958 7.200588 38 H 6.776863 10.749104 12.581782 7.894613 8.699205 39 H 7.115728 9.692978 9.660291 5.725938 7.413789 40 H 4.911154 7.321456 7.916518 3.567959 5.589986 41 H 6.561847 4.514926 2.593094 2.248156 3.693874 42 H 8.886860 4.508634 2.599507 5.991044 6.010129 43 H 7.367733 2.559751 4.514045 5.766747 5.367457 44 H 4.110090 2.312884 6.126610 3.364782 2.072522 45 H 3.472010 3.844032 6.735883 2.718548 2.046182 46 H 4.221925 4.646854 5.538511 2.603282 5.143157 47 H 3.518566 4.379710 6.626967 3.932861 5.938333 48 H 4.645932 3.475780 4.927472 3.337081 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425368 6.386692 0.000000 9 N 9.077151 11.152922 7.617036 0.000000 10 C 1.321581 1.358163 5.705327 9.840552 0.000000 11 C 2.203459 1.321926 5.619693 11.234683 2.086501 12 C 2.430143 3.594925 3.343250 9.958543 3.466440 13 C 3.268897 4.341827 2.936434 9.933076 4.233642 14 C 4.598706 5.838928 2.467103 10.019529 5.690470 15 C 5.704056 6.832741 3.156643 10.327856 6.706623 16 C 4.708186 6.396348 1.304223 8.880049 5.965762 17 C 5.992435 7.999193 2.304994 7.760226 7.312915 18 C 5.202774 7.317329 1.376160 6.856218 6.506601 19 C 8.147461 10.283076 6.471359 1.163318 8.997928 20 C 5.569541 7.799453 2.454855 5.389543 6.791090 21 C 6.456260 8.713640 3.724396 4.831521 7.641282 22 C 7.169000 9.423194 4.867728 3.508992 8.243065 23 C 7.100837 9.303296 5.075133 2.592301 8.073223 24 C 6.302535 8.450112 4.238818 3.509437 7.269146 25 C 5.486492 7.659426 2.858236 4.832347 6.587820 26 C 3.959621 4.231511 4.394710 11.254138 4.543520 27 C 4.289035 4.257689 5.157694 11.404001 4.594871 28 C 5.353852 4.782526 6.512633 12.713150 5.406147 29 C 6.054554 5.257285 7.186386 13.811068 6.099026 30 C 5.826256 5.231700 6.663280 13.696182 6.059639 31 C 4.848685 4.738745 5.331457 12.483467 5.332406 32 H 2.100572 2.150610 6.330396 9.538925 1.081648 33 H 3.230984 2.150299 6.102716 12.178283 3.146632 34 H 3.239361 4.986406 1.873634 8.084749 4.352702 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856158 8.890905 3.348953 7.721971 8.165997 37 H 6.818414 9.037473 4.065943 5.637458 8.033584 38 H 7.989322 10.229623 5.828168 3.489829 9.034567 39 H 6.575424 8.599321 4.881094 3.491046 7.413913 40 H 5.105349 7.156188 2.511318 5.648468 6.174082 41 H 4.074578 4.326779 4.903109 10.588663 4.388506 42 H 6.991907 5.963137 8.262730 14.809052 6.906843 43 H 6.631299 5.922534 7.425801 14.614670 6.844055 44 H 3.262281 3.968156 4.053134 10.891619 4.125010 45 H 2.526140 4.200784 2.744773 9.134473 3.761672 46 H 5.590172 6.851040 2.959531 9.580967 6.574127 47 H 6.616997 7.836557 3.473137 10.541924 7.684213 48 H 6.029481 6.810233 4.157808 11.271600 6.880565 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162052 4.732505 4.781469 3.914705 4.691981 18 C 6.617666 4.331330 4.226764 3.662041 4.345549 19 C 10.276577 8.882835 8.851085 8.889264 9.228546 20 C 7.318155 5.298786 5.225767 4.916220 5.464049 21 C 8.292590 6.322794 6.462321 6.129746 6.764066 22 C 9.163270 7.398769 7.523043 7.323997 7.872312 23 C 9.165355 7.597205 7.555395 7.514813 7.903343 24 C 8.293572 6.771882 6.533120 6.569728 6.831551 25 C 7.327773 5.581746 5.284432 5.209910 5.523927 26 C 3.187209 2.502791 1.520213 2.534748 3.001527 27 C 3.555853 3.558566 2.529320 3.631781 3.688248 28 C 4.184576 4.691412 3.804238 4.784252 4.697959 29 C 4.495115 5.048623 4.346950 5.135721 5.138529 30 C 4.203077 4.366668 3.844396 4.425732 4.666688 31 C 3.554318 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157682 6.595073 7.551898 33 H 1.080665 2.847931 3.525233 4.801865 5.820934 34 H 4.360271 2.662464 1.921359 2.473356 3.050393 35 H 4.864631 2.745433 2.170177 1.093068 2.158276 36 H 8.080590 5.685866 5.840307 4.953290 5.697773 37 H 8.532667 6.468051 6.753799 6.299239 7.052736 38 H 9.994892 8.253511 8.483007 8.258007 8.858137 39 H 8.549758 7.241473 6.880626 7.045290 7.165100 40 H 6.793957 5.116294 4.578752 4.582249 4.736426 41 H 3.860266 3.802172 2.722792 3.875182 3.838264 42 H 5.319202 6.093755 5.431267 6.189509 6.109922 43 H 4.867438 5.049419 4.694512 5.099547 5.380121 44 H 2.728890 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752676 4.187708 46 H 5.986654 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715873 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420478 7.309295 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577102 8.976993 8.524247 12.810472 9.495459 30 C 5.864676 8.201587 7.933836 12.642360 9.045035 31 C 4.513857 6.829842 6.574512 11.406908 7.713147 32 H 6.755928 7.922120 7.025832 8.792070 7.098698 33 H 5.677229 7.564807 7.155649 11.189731 8.006912 34 H 2.414118 4.133192 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163159 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648545 6.840816 42 H 7.644917 10.048518 9.604235 13.825682 10.568112 43 H 6.509879 8.765170 8.638858 13.542565 9.826035 44 H 3.360271 5.081041 4.953764 9.799820 6.063672 45 H 2.558333 3.871801 3.485470 8.044573 4.414996 46 H 2.756292 4.798087 4.169254 8.518662 5.050781 47 H 2.703064 4.532836 4.421248 9.433386 5.597161 48 H 3.435157 5.726934 5.397136 10.189870 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968317 9.000098 8.949856 7.850089 6.650119 27 C 8.627753 9.521523 9.269804 8.058637 6.990209 28 C 10.014052 10.905866 10.628788 9.396876 8.355502 29 C 10.780571 11.773514 11.623185 10.445101 9.320355 30 C 10.267468 11.363728 11.377372 10.291975 9.074166 31 C 8.911809 10.034684 10.111074 9.076992 7.824280 32 H 7.857759 8.289002 8.012314 7.262520 6.775607 33 H 9.011316 9.968473 10.027295 9.136154 8.088014 34 H 5.030852 5.921355 5.768619 4.661693 3.471563 35 H 6.797869 8.064044 8.383722 7.524546 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175354 8.952804 8.569355 7.307110 6.342389 42 H 11.859162 12.839658 12.659856 11.461978 10.360767 43 H 11.003046 12.152182 12.248667 11.208362 9.956996 44 H 7.009278 8.164472 8.485029 7.726633 6.497986 45 H 5.333818 6.431475 6.739755 6.042064 4.861271 46 H 6.415248 7.394214 7.256327 6.089870 4.862523 47 H 6.811409 7.960728 8.092713 7.110432 5.798615 48 H 7.818390 8.910809 8.889417 7.764965 6.488755 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510037 5.415699 6.192604 6.978572 7.052522 33 H 3.027599 3.504091 3.871755 3.856789 3.417808 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271859 8.290301 9.587220 10.018906 9.199186 37 H 8.272505 9.073958 10.447294 11.099696 10.461639 38 H 9.975713 10.540555 11.925868 12.764770 12.310683 39 H 8.076079 8.098262 9.380643 10.521390 10.511073 40 H 5.840836 6.068433 7.411616 8.423080 8.265741 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958906 4.029716 45 H 3.453155 4.465322 5.684106 6.108457 5.413439 46 H 3.330104 3.685631 4.786431 5.491666 5.258169 47 H 4.009353 4.749058 5.679860 6.002816 5.434001 48 H 2.665142 3.207539 3.967090 4.283920 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367516 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428419 4.980529 4.932075 0.000000 35 H 2.821924 7.100082 4.716076 3.479358 0.000000 36 H 7.828975 8.726823 8.489369 5.173016 5.219205 37 H 9.082147 8.318468 9.186219 5.559780 6.815247 38 H 10.966875 9.037741 10.805003 6.943637 8.936749 39 H 9.374891 7.315588 9.416672 4.961794 8.060792 40 H 7.074121 6.428897 7.512065 2.703580 5.604222 41 H 3.371227 5.059707 4.087938 3.175956 4.531262 42 H 3.392060 7.736277 4.618903 6.934167 6.071241 43 H 2.137743 7.857263 3.943006 6.552919 4.572524 44 H 2.796420 5.163136 2.685934 3.641472 2.566122 45 H 4.096027 4.612436 3.793750 2.552436 3.055008 46 H 4.260370 7.308497 6.156620 2.616859 3.063773 47 H 4.433686 8.528815 6.746333 3.864069 2.517577 48 H 3.080085 7.765533 5.621136 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304076 4.963808 4.307661 0.000000 40 H 4.757205 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732884 9.992856 7.244895 5.378717 42 H 11.087038 12.184223 13.835387 11.496062 9.443882 43 H 9.714279 11.113982 13.068408 11.479264 9.188696 44 H 5.967051 7.011944 8.965519 8.253120 6.074406 45 H 4.770647 5.427635 7.243608 6.626996 4.574446 46 H 5.814308 6.861338 8.425340 6.309384 3.968382 47 H 5.432831 7.012115 8.900823 7.515791 5.117382 48 H 6.732153 8.111851 9.907824 8.018694 5.635104 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955474 4.508711 0.000000 45 H 4.539958 7.164073 6.067122 1.773242 0.000000 46 H 3.523945 6.455649 6.093237 4.759040 4.400001 47 H 4.917064 6.926137 6.014924 4.912514 4.844432 48 H 3.562903 5.188874 4.586885 4.420659 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969365583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425331311 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3289. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3289. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2255 855. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000188 -0.000003051 -0.000001856 2 9 -0.000000495 -0.000001546 -0.000000990 3 9 0.000002196 0.000002691 0.000001275 4 8 0.000000611 0.000000874 0.000000204 5 7 -0.000002184 0.000000720 0.000000796 6 7 -0.000002088 0.000001332 0.000001291 7 7 -0.000002709 0.000002068 0.000001857 8 7 0.000000358 -0.000000927 -0.000000697 9 7 0.000000068 0.000001887 0.000001161 10 6 -0.000002769 0.000002412 0.000002090 11 6 -0.000002398 0.000001197 0.000001371 12 6 -0.000001411 -0.000000464 0.000000020 13 6 0.000000213 -0.000000081 -0.000000120 14 6 0.000000732 -0.000001330 -0.000000941 15 6 0.000002302 -0.000001035 -0.000001084 16 6 0.000000345 -0.000001668 -0.000001173 17 6 -0.000000457 -0.000002551 -0.000001633 18 6 0.000000007 -0.000001402 -0.000000836 19 6 0.000000060 0.000001364 0.000000793 20 6 0.000000018 -0.000000722 -0.000000390 21 6 -0.000000724 -0.000001093 -0.000000639 22 6 -0.000000519 -0.000000544 -0.000000200 23 6 -0.000000020 0.000000651 0.000000446 24 6 0.000000767 0.000001038 0.000000594 25 6 0.000000780 0.000000336 0.000000093 26 6 0.000000552 0.000000208 0.000000087 27 6 0.000001261 0.000001283 0.000000560 28 6 0.000001345 0.000001661 0.000000876 29 6 0.000001171 0.000000933 0.000000345 30 6 0.000000524 -0.000000174 -0.000000204 31 6 0.000000083 -0.000000436 -0.000000347 32 1 -0.000003007 0.000003043 0.000002504 33 1 -0.000002299 0.000000744 0.000000903 34 1 0.000000573 0.000000382 0.000000270 35 1 0.000000346 -0.000001980 -0.000001328 36 1 -0.000000661 -0.000003197 -0.000001897 37 1 -0.000001320 -0.000001931 -0.000000995 38 1 -0.000001253 -0.000000759 -0.000000259 39 1 0.000001343 0.000001885 0.000000958 40 1 0.000001310 0.000000696 0.000000155 41 1 0.000001463 0.000001874 0.000000935 42 1 0.000001378 0.000001223 0.000000536 43 1 0.000000162 -0.000000752 -0.000000509 44 1 -0.000001826 -0.000001025 -0.000000313 45 1 -0.000001698 -0.000000580 -0.000000038 46 1 0.000002722 -0.000000412 -0.000000797 47 1 0.000002728 -0.000001923 -0.000001763 48 1 0.000002608 -0.000000919 -0.000001109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003197 RMS 0.000001352 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 0.000000042 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= -2.18D-11 DEPred=-8.41D-12 R= 2.59D+00 Trust test= 2.59D+00 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.53570370D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976482D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 -0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 -0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 -0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A59 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A60 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A61 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09289 A62 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A63 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A64 2.08247 -0.00000 0.00000 -0.00000 -0.00000 2.08247 A65 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A66 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A67 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A68 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 A69 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A70 2.08740 -0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A72 2.07060 -0.00000 0.00000 -0.00000 -0.00000 2.07060 A73 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A74 2.13564 0.00000 0.00000 0.00000 0.00000 2.13564 A75 2.06335 -0.00000 0.00000 -0.00000 -0.00000 2.06335 A76 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A77 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-0.01017 D11 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D12 -3.05365 0.00000 0.00000 0.00000 0.00000 -3.05364 D13 0.09598 0.00000 0.00000 0.00000 0.00000 0.09598 D14 -1.55614 0.00000 0.00000 0.00002 0.00002 -1.55612 D15 2.58754 0.00000 0.00000 0.00002 0.00002 2.58756 D16 0.53855 0.00000 0.00000 0.00002 0.00002 0.53857 D17 1.47768 0.00000 0.00000 0.00001 0.00001 1.47769 D18 -0.66183 0.00000 0.00000 0.00002 0.00002 -0.66181 D19 -2.71082 0.00000 0.00000 0.00002 0.00002 -2.71081 D20 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D21 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13487 -0.00000 0.00000 0.00000 0.00000 -3.13487 D24 0.00678 -0.00000 0.00000 -0.00000 -0.00000 0.00678 D25 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D26 -0.00877 -0.00000 0.00000 -0.00000 -0.00000 -0.00878 D27 3.13441 -0.00000 0.00000 -0.00000 -0.00000 3.13441 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 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0.00000 0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.289775D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995619 7.983393 6.705351 2 9 0 -2.015820 10.796386 2.824369 3 9 0 2.461921 9.478500 0.052750 4 8 0 1.049063 8.394233 4.505522 5 7 0 1.083581 11.158343 5.096596 6 7 0 2.107077 10.873411 5.928117 7 7 0 2.704421 12.485606 4.456997 8 7 0 -0.529294 7.361546 6.476197 9 7 0 3.815243 4.266423 11.913516 10 6 0 3.051367 11.696196 5.506315 11 6 0 1.457778 12.111897 4.225239 12 6 0 -0.144641 10.403713 5.144057 13 6 0 -0.084435 9.167517 4.203926 14 6 0 -1.387741 8.321467 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201484 7.296355 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738412 11.211702 20 6 0 0.111993 6.451373 8.664039 21 6 0 -0.089771 6.418183 10.052229 22 6 0 0.857431 5.854170 10.892029 23 6 0 2.034939 5.317649 10.349718 24 6 0 2.252407 5.352668 8.964998 25 6 0 1.295650 5.915979 8.134337 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202558 9.324516 2.032184 28 6 0 1.349019 9.801978 0.737675 29 6 0 0.392156 10.601096 0.127936 30 6 0 -0.751291 10.927086 0.851523 31 6 0 -0.895472 10.448476 2.144773 32 1 0 4.023668 11.731609 5.978902 33 1 0 0.798730 12.498504 3.461022 34 1 0 0.851650 7.943410 5.351502 35 1 0 -2.242823 8.955944 4.124739 36 1 0 -2.739596 7.103869 8.978926 37 1 0 -0.985774 6.852615 10.484251 38 1 0 0.697625 5.833810 11.965115 39 1 0 3.164661 4.936637 8.549745 40 1 0 1.455237 5.938320 7.061679 41 1 0 1.971926 8.707471 2.479591 42 1 0 0.541105 10.957479 -0.885612 43 1 0 -1.532114 11.548535 0.425906 44 1 0 -0.974364 11.057406 4.872955 45 1 0 -0.277739 10.078346 6.177003 46 1 0 -0.497668 6.482883 3.650289 47 1 0 -2.273075 6.493707 3.600655 48 1 0 -1.346257 7.412245 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892336 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795726 0.000000 5 N 5.413711 3.860093 5.492001 2.826812 0.000000 6 N 5.915556 5.161150 6.049102 3.047868 1.349132 7 N 7.603648 5.272533 5.338434 4.413830 2.190396 8 N 2.553814 5.229124 7.395237 2.727859 4.349751 9 N 9.344982 12.619600 13.025935 8.920142 10.071292 10 C 7.196432 5.803350 5.916671 3.989207 2.080706 11 C 6.559591 3.969746 5.035151 3.750551 1.344824 12 C 4.052612 3.006070 5.794100 2.422946 1.442306 13 C 4.016749 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744745 3.803338 5.649028 2.946297 5.024929 16 C 1.735412 4.199873 7.172932 2.922787 4.249579 17 C 1.715008 6.301592 9.520812 4.941143 5.873332 18 C 2.541795 6.309951 8.755333 4.027015 5.291365 19 C 8.184294 11.505244 12.136647 7.887247 9.074480 20 C 3.980050 7.583434 9.425495 4.684663 5.985499 21 C 4.700578 8.667196 10.764119 5.997306 6.957310 22 C 6.075185 9.887781 11.541236 6.875763 7.859545 23 C 6.759742 10.151654 11.114070 6.677720 7.912905 24 C 6.290350 9.249819 9.823164 5.530468 7.073651 25 C 4.973047 7.935992 8.908636 4.401233 6.062609 26 C 5.254619 2.376096 3.627787 2.357450 2.959180 27 C 6.423533 3.626557 2.351142 2.646958 3.573192 28 C 7.602387 4.082313 1.346221 4.033410 4.572787 29 C 7.848042 3.620391 2.355802 4.946214 5.047393 30 C 6.926011 2.346963 3.614024 4.796700 4.630430 31 C 5.593399 1.355755 4.073021 3.684327 3.624062 32 H 7.990447 6.877582 6.529535 4.707144 3.122693 33 H 6.731194 3.350257 4.847984 4.242486 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233352 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213675 10.600532 6.002526 6.791755 37 H 4.426989 8.676873 11.295932 6.500950 7.200580 38 H 6.776864 10.749102 12.581771 7.894606 8.699205 39 H 7.115727 9.692986 9.660295 5.725946 7.413822 40 H 4.911152 7.321464 7.916525 3.567972 5.590019 41 H 6.561847 4.514926 2.593094 2.248153 3.693866 42 H 8.886862 4.508634 2.599507 5.991042 6.010112 43 H 7.367734 2.559750 4.514045 5.766746 5.367444 44 H 4.110073 2.312891 6.126612 3.364782 2.072521 45 H 3.472009 3.844042 6.735876 2.718546 2.046183 46 H 4.221930 4.646853 5.538518 2.603279 5.143159 47 H 3.518575 4.379709 6.626976 3.932860 5.938334 48 H 4.645937 3.475777 4.927482 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425386 6.386710 0.000000 9 N 9.077175 11.152962 7.617035 0.000000 10 C 1.321581 1.358163 5.705348 9.840592 0.000000 11 C 2.203459 1.321926 5.619706 11.234709 2.086501 12 C 2.430144 3.594924 3.343252 9.958543 3.466441 13 C 3.268889 4.341828 2.936435 9.933075 4.233638 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704050 6.832742 3.156641 10.327851 6.706619 16 C 4.708197 6.396355 1.304223 8.880048 5.965773 17 C 5.992451 7.999199 2.304994 7.760226 7.312931 18 C 5.202794 7.317346 1.376159 6.856218 6.506623 19 C 8.147486 10.283115 6.471359 1.163318 8.997968 20 C 5.569565 7.799478 2.454855 5.389542 6.791120 21 C 6.456276 8.713654 3.724395 4.831521 7.641303 22 C 7.169018 9.423214 4.867727 3.508992 8.243091 23 C 7.100862 9.303331 5.075132 2.592301 8.073261 24 C 6.302568 8.450159 4.238818 3.509436 7.269193 25 C 5.486525 7.659469 2.858236 4.832346 6.587865 26 C 3.959599 4.231500 4.394711 11.254135 4.543499 27 C 4.289001 4.257675 5.157694 11.403996 4.594839 28 C 5.353813 4.782502 6.512634 12.713144 5.406105 29 C 6.054520 5.257253 7.186388 13.811064 6.098983 30 C 5.826230 5.231669 6.663281 13.696180 6.059606 31 C 4.848666 4.738724 5.331459 12.483466 5.332383 32 H 2.100572 2.150609 6.330420 9.538977 1.081648 33 H 3.230984 2.150299 6.102726 12.178306 3.146632 34 H 3.239366 4.986426 1.873636 8.084747 4.352715 35 H 5.084337 6.086388 3.317776 10.925054 6.119328 36 H 6.856175 8.890909 3.348953 7.721971 8.166013 37 H 6.818423 9.037473 4.065942 5.637459 8.033595 38 H 7.989335 10.229636 5.828167 3.489829 9.034588 39 H 6.575462 8.599380 4.881095 3.491045 7.413970 40 H 5.105387 7.156241 2.511319 5.648467 6.174134 41 H 4.074542 4.326775 4.903109 10.588657 4.388476 42 H 6.991870 5.963101 8.262731 14.809047 6.906797 43 H 6.631276 5.922500 7.425802 14.614669 6.844023 44 H 3.262285 3.968153 4.053129 10.891615 4.125010 45 H 2.526148 4.200786 2.744777 9.134469 3.761677 46 H 5.590165 6.851047 2.959528 9.580961 6.574125 47 H 6.616995 7.836558 3.473134 10.541919 7.684213 48 H 6.029470 6.810229 4.157806 11.271595 6.880555 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323890 1.554237 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413363 2.953080 2.505770 1.501871 2.481056 17 C 7.162049 4.732499 4.781467 3.914705 4.691984 18 C 6.617674 4.331327 4.226763 3.662040 4.345549 19 C 10.276602 8.882835 8.851084 8.889262 9.228542 20 C 7.318170 5.298785 5.225766 4.916220 5.464047 21 C 8.292593 6.322785 6.462315 6.129744 6.764066 22 C 9.163278 7.398762 7.523039 7.323995 7.872312 23 C 9.165378 7.597205 7.555394 7.514811 7.903340 24 C 8.293607 6.771889 6.533124 6.569727 6.831545 25 C 7.327806 5.581754 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555857 3.558562 2.529320 3.631784 3.688253 28 C 4.184573 4.691408 3.804238 4.784255 4.697966 29 C 4.495104 5.048621 4.346950 5.135724 5.138535 30 C 4.203061 4.366668 3.844397 4.425734 4.666691 31 C 3.554306 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157675 6.595073 7.551892 33 H 1.080665 2.847930 3.525246 4.801867 5.820943 34 H 4.360292 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080584 5.685859 5.840305 4.953290 5.697778 37 H 8.532656 6.468035 6.753789 6.299237 7.052738 38 H 9.994893 8.253500 8.482999 8.258005 8.858137 39 H 8.549804 7.241485 6.880633 7.045291 7.165092 40 H 6.794001 5.116309 4.578761 4.582250 4.736418 41 H 3.860278 3.802167 2.722791 3.875185 3.838270 42 H 5.319189 6.093753 5.431267 6.189513 6.109928 43 H 4.867418 5.049420 4.694513 5.099548 5.380123 44 H 2.728883 1.090528 2.193458 2.811999 4.226494 45 H 3.310095 1.091126 2.181745 2.752682 4.187711 46 H 5.986663 4.210569 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760014 2.451291 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201588 7.933837 12.642358 9.045035 31 C 4.513858 6.829842 6.574512 11.406907 7.713147 32 H 6.755941 7.922143 7.025861 8.792121 7.098736 33 H 5.677229 7.564795 7.155650 11.189752 8.006921 34 H 2.414120 4.133192 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611604 2.942187 37 H 4.824490 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110836 6.237090 9.648540 6.840813 42 H 7.644920 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765171 8.638859 13.542564 9.826035 44 H 3.360263 5.081026 4.953755 9.799816 6.063665 45 H 2.558338 3.871798 3.485469 8.044569 4.414994 46 H 2.756293 4.798091 4.169254 8.518657 5.050779 47 H 2.703064 4.532842 4.421249 9.433381 5.597160 48 H 3.435157 5.726937 5.397136 10.189865 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850092 6.650123 27 C 8.627746 9.521516 9.269801 8.058639 6.990212 28 C 10.014046 10.905859 10.628785 9.396878 8.355504 29 C 10.780566 11.773508 11.623182 10.445103 9.320359 30 C 10.267463 11.363724 11.377371 10.291978 9.074169 31 C 8.911805 10.034680 10.111073 9.076996 7.824284 32 H 7.857791 8.289039 8.012363 7.262576 6.775658 33 H 9.011312 9.968475 10.027313 9.136186 8.088043 34 H 5.030847 5.921351 5.768618 4.661696 3.471568 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175346 8.952795 8.569350 7.307111 6.342392 42 H 11.859157 12.839652 12.659853 11.461980 10.360770 43 H 11.003043 12.152179 12.248667 11.208365 9.957000 44 H 7.009264 8.164460 8.485025 7.726636 6.497989 45 H 5.333807 6.431466 6.739752 6.042068 4.861277 46 H 6.415248 7.394213 7.256323 6.089863 4.862516 47 H 6.811412 7.960729 8.092709 7.110424 5.798607 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510011 5.415657 6.192550 6.978520 7.052482 33 H 3.027615 3.504120 3.871781 3.856802 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008922 5.062022 4.101708 36 H 7.271858 8.290300 9.587220 10.018907 9.199186 37 H 8.272496 9.073948 10.447284 11.099687 10.461632 38 H 9.975706 10.540546 11.925858 12.764761 12.310676 39 H 8.076085 8.098267 9.380647 10.521395 10.511079 40 H 5.840844 6.068442 7.411624 8.423088 8.265748 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906603 4.958911 4.029722 45 H 3.453155 4.465318 5.684102 6.108456 5.413441 46 H 3.330105 3.685636 4.786436 5.491670 5.258171 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207545 3.967098 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367489 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980540 4.932099 0.000000 35 H 2.821926 7.100080 4.716067 3.479359 0.000000 36 H 7.828974 8.726848 8.489353 5.173015 5.219205 37 H 9.082140 8.318489 9.186200 5.559773 6.815245 38 H 10.966869 9.037773 10.804997 6.943631 8.936747 39 H 9.374898 7.315652 9.416717 4.961800 8.060793 40 H 7.074129 6.428953 7.512106 2.703591 5.604223 41 H 3.371227 5.059667 4.087973 3.175954 4.531265 42 H 3.392061 7.736218 4.618913 6.934166 6.071245 43 H 2.137743 7.857225 3.942994 6.552919 4.572526 44 H 2.796426 5.163138 2.685923 3.641471 2.566117 45 H 4.096031 4.612443 3.793745 2.552435 3.055016 46 H 4.260370 7.308492 6.156636 2.616855 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765518 5.621146 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727036 2.462672 0.000000 39 H 6.304074 4.963808 4.307660 0.000000 40 H 4.757202 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732873 9.992844 7.244900 5.378726 42 H 11.087039 12.184214 13.835378 11.496067 9.443889 43 H 9.714279 11.113976 13.068403 11.479270 9.188702 44 H 5.967035 7.011922 8.965503 8.253128 6.074415 45 H 4.770642 5.427618 7.243594 6.627005 4.574459 46 H 5.814314 6.861340 8.425340 6.309374 3.968372 47 H 5.432839 7.012122 8.900827 7.515779 5.117368 48 H 6.732157 8.111853 9.907823 8.018687 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067126 1.773242 0.000000 46 H 3.523950 6.455654 6.093238 4.759035 4.400001 47 H 4.917070 6.926144 6.014927 4.912510 4.844437 48 H 3.562910 5.188881 4.586887 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970282042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426247468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000010 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 3.77D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1103 584. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2586 2494. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000269 -0.000003002 -0.000001957 2 9 -0.000000466 -0.000001573 -0.000000831 3 9 0.000002087 0.000002699 0.000001335 4 8 0.000000615 0.000000665 0.000000514 5 7 -0.000001833 0.000000631 0.000000946 6 7 -0.000002457 0.000001570 0.000001307 7 7 -0.000002815 0.000002334 0.000001995 8 7 0.000000455 -0.000000857 -0.000000627 9 7 0.000000151 0.000001861 0.000001234 10 6 -0.000002684 0.000002112 0.000001998 11 6 -0.000002453 0.000001048 0.000001082 12 6 -0.000001394 -0.000000214 0.000000090 13 6 0.000000102 -0.000000186 -0.000000137 14 6 0.000000770 -0.000001247 -0.000000991 15 6 0.000002310 -0.000001180 -0.000001237 16 6 0.000000438 -0.000001603 -0.000001038 17 6 -0.000000323 -0.000002600 -0.000001519 18 6 0.000000052 -0.000001425 -0.000001057 19 6 -0.000000055 0.000001375 0.000000729 20 6 0.000000014 -0.000000724 -0.000000510 21 6 -0.000000702 -0.000001144 -0.000000507 22 6 -0.000000738 -0.000000433 -0.000000144 23 6 0.000000169 0.000000590 0.000000392 24 6 0.000000786 0.000001050 0.000000547 25 6 0.000000770 0.000000383 0.000000092 26 6 0.000000466 0.000000230 -0.000000026 27 6 0.000001083 0.000001327 0.000000671 28 6 0.000001632 0.000001599 0.000000688 29 6 0.000001094 0.000000947 0.000000379 30 6 0.000000400 -0.000000139 -0.000000164 31 6 0.000000267 -0.000000572 -0.000000314 32 1 -0.000002978 0.000003051 0.000002564 33 1 -0.000002269 0.000000718 0.000000892 34 1 0.000000541 0.000000518 0.000000109 35 1 0.000000374 -0.000001951 -0.000001334 36 1 -0.000000758 -0.000003187 -0.000001895 37 1 -0.000001326 -0.000001963 -0.000000995 38 1 -0.000001272 -0.000000775 -0.000000255 39 1 0.000001356 0.000001903 0.000000933 40 1 0.000001323 0.000000683 0.000000203 41 1 0.000001465 0.000001889 0.000000901 42 1 0.000001400 0.000001228 0.000000485 43 1 0.000000184 -0.000000743 -0.000000523 44 1 -0.000001825 -0.000001008 -0.000000275 45 1 -0.000001718 -0.000000676 -0.000000130 46 1 0.000002699 -0.000000399 -0.000000787 47 1 0.000002732 -0.000001887 -0.000001747 48 1 0.000002603 -0.000000921 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003187 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000045 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= -8.64D-12 DEPred=-7.29D-12 R= 1.19D+00 Trust test= 1.19D+00 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.87650022D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 -0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 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 0.000019 0.000004 NO Predicted change in Energy=-8.746840D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995621 7.983386 6.705346 2 9 0 -2.015821 10.796394 2.824373 3 9 0 2.461902 9.478487 0.052734 4 8 0 1.049062 8.394236 4.505519 5 7 0 1.083588 11.158336 5.096603 6 7 0 2.107065 10.873408 5.928149 7 7 0 2.704450 12.485579 4.457018 8 7 0 -0.529292 7.361554 6.476196 9 7 0 3.815249 4.266440 11.913518 10 6 0 3.051370 11.696180 5.506353 11 6 0 1.457809 12.111875 4.225240 12 6 0 -0.144641 10.403718 5.144053 13 6 0 -0.084436 9.167520 4.203922 14 6 0 -1.387742 8.321471 4.371862 15 6 0 -1.376300 7.099209 3.446650 16 6 0 -1.519538 7.873714 5.799363 17 6 0 -2.201485 7.296347 8.061287 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016504 4.738426 11.211703 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089778 6.418171 10.052225 22 6 0 0.857426 5.854161 10.892026 23 6 0 2.034943 5.317660 10.349718 24 6 0 2.252421 5.352695 8.964999 25 6 0 1.295662 5.916002 8.134338 26 6 0 0.061835 9.644873 2.768030 27 6 0 1.202548 9.324512 2.032175 28 6 0 1.349005 9.801971 0.737664 29 6 0 0.392141 10.601092 0.127929 30 6 0 -0.751301 10.927087 0.851521 31 6 0 -0.895477 10.448479 2.144772 32 1 0 4.023662 11.731592 5.978960 33 1 0 0.798780 12.498476 3.461005 34 1 0 0.851649 7.943416 5.351500 35 1 0 -2.242824 8.955950 4.124739 36 1 0 -2.739599 7.103856 8.978919 37 1 0 -0.985788 6.852587 10.484246 38 1 0 0.697613 5.833789 11.965111 39 1 0 3.164682 4.936679 8.549749 40 1 0 1.455256 5.938355 7.061681 41 1 0 1.971917 8.707465 2.479579 42 1 0 0.541087 10.957472 -0.885622 43 1 0 -1.532123 11.548538 0.425906 44 1 0 -0.974357 11.057417 4.872946 45 1 0 -0.277749 10.078350 6.176998 46 1 0 -0.497674 6.482886 3.650285 47 1 0 -2.273081 6.493712 3.600655 48 1 0 -1.346263 7.412249 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892338 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622499 4.241475 4.795728 0.000000 5 N 5.413715 3.860099 5.492018 2.826804 0.000000 6 N 5.915545 5.161157 6.049150 3.047875 1.349132 7 N 7.603653 5.272555 5.338459 4.413813 2.190396 8 N 2.553814 5.229121 7.395236 2.727857 4.349737 9 N 9.344982 12.619597 13.025943 8.920143 10.071272 10 C 7.196425 5.803366 5.916722 3.989203 2.080706 11 C 6.559603 3.969764 5.035150 3.750529 1.344824 12 C 4.052620 3.006065 5.794105 2.422946 1.442306 13 C 4.016752 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900281 2.441551 3.831517 15 C 3.744739 3.803339 5.649020 2.946299 5.024929 16 C 1.735412 4.199871 7.172929 2.922786 4.249574 17 C 1.715008 6.301593 9.520811 4.941144 5.873331 18 C 2.541795 6.309950 8.755333 4.027016 5.291356 19 C 8.184294 11.505241 12.136653 7.887248 9.074461 20 C 3.980050 7.583432 9.425497 4.684663 5.985485 21 C 4.700577 8.667198 10.764127 5.997312 6.957308 22 C 6.075184 9.887782 11.541245 6.875768 7.859539 23 C 6.759743 10.151651 11.114075 6.677720 7.912887 24 C 6.290351 9.249813 9.823163 5.530463 7.073622 25 C 4.973048 7.935986 8.908633 4.401226 6.062580 26 C 5.254620 2.376095 3.627787 2.357451 2.959189 27 C 6.423533 3.626557 2.351142 2.646960 3.573204 28 C 7.602385 4.082314 1.346221 4.033412 4.572803 29 C 7.848040 3.620392 2.355802 4.946215 5.047410 30 C 6.926010 2.346963 3.614025 4.796701 4.630445 31 C 5.593400 1.355755 4.073021 3.684327 3.624073 32 H 7.990433 6.877599 6.529604 4.707145 3.122692 33 H 6.731216 3.350278 4.847950 4.242456 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233339 35 H 2.858691 2.264888 6.244095 3.361105 4.106098 36 H 2.451174 7.213676 10.600532 6.002528 6.791756 37 H 4.426988 8.676879 11.295944 6.500960 7.200589 38 H 6.776863 10.749105 12.581783 7.894614 8.699205 39 H 7.115728 9.692977 9.660289 5.725937 7.413783 40 H 4.911154 7.321455 7.916516 3.567957 5.589980 41 H 6.561847 4.514926 2.593094 2.248156 3.693875 42 H 8.886860 4.508634 2.599507 5.991044 6.010131 43 H 7.367733 2.559751 4.514045 5.766747 5.367459 44 H 4.110093 2.312884 6.126610 3.364782 2.072522 45 H 3.472011 3.844031 6.735884 2.718549 2.046182 46 H 4.221924 4.646854 5.538510 2.603282 5.143157 47 H 3.518565 4.379710 6.626966 3.932861 5.938333 48 H 4.645931 3.475779 4.927472 3.337082 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425365 6.386689 0.000000 9 N 9.077145 11.152914 7.617036 0.000000 10 C 1.321581 1.358163 5.705324 9.840544 0.000000 11 C 2.203459 1.321926 5.619691 11.234678 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268897 4.341826 2.936433 9.933076 4.233642 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704056 6.832741 3.156644 10.327857 6.706622 16 C 4.708184 6.396347 1.304223 8.880048 5.965760 17 C 5.992433 7.999192 2.304994 7.760226 7.312914 18 C 5.202771 7.317327 1.376159 6.856218 6.506597 19 C 8.147455 10.283069 6.471359 1.163318 8.997920 20 C 5.569537 7.799449 2.454855 5.389543 6.791086 21 C 6.456258 8.713638 3.724396 4.831520 7.641279 22 C 7.168997 9.423191 4.867728 3.508992 8.243061 23 C 7.100832 9.303290 5.075133 2.592301 8.073216 24 C 6.302528 8.450104 4.238818 3.509436 7.269137 25 C 5.486486 7.659419 2.858236 4.832346 6.587812 26 C 3.959623 4.231513 4.394710 11.254137 4.543522 27 C 4.289038 4.257689 5.157693 11.404001 4.594874 28 C 5.353855 4.782528 6.512633 12.713150 5.406151 29 C 6.054558 5.257288 7.186386 13.811068 6.099030 30 C 5.826259 5.231704 6.663279 13.696181 6.059643 31 C 4.848687 4.738748 5.331457 12.483467 5.332409 32 H 2.100572 2.150610 6.330392 9.538915 1.081648 33 H 3.230984 2.150299 6.102715 12.178279 3.146632 34 H 3.239359 4.986403 1.873634 8.084748 4.352699 35 H 5.084335 6.086395 3.317776 10.925055 6.119331 36 H 6.856156 8.890905 3.348953 7.721971 8.165995 37 H 6.818414 9.037473 4.065944 5.637458 8.033583 38 H 7.989320 10.229621 5.828168 3.489828 9.034564 39 H 6.575416 8.599311 4.881094 3.491046 7.413902 40 H 5.105341 7.156179 2.511318 5.648467 6.174073 41 H 4.074580 4.326778 4.903108 10.588663 4.388507 42 H 6.991911 5.963141 8.262730 14.809052 6.906848 43 H 6.631302 5.922539 7.425801 14.614669 6.844060 44 H 3.262281 3.968157 4.053134 10.891618 4.125010 45 H 2.526140 4.200784 2.744772 9.134472 3.761671 46 H 5.590171 6.851039 2.959532 9.580968 6.574126 47 H 6.616996 7.836557 3.473138 10.541925 7.684213 48 H 6.029482 6.810233 4.157809 11.271601 6.880566 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323883 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162053 4.732506 4.781470 3.914705 4.691980 18 C 6.617665 4.331330 4.226764 3.662041 4.345549 19 C 10.276572 8.882834 8.851084 8.889264 9.228547 20 C 7.318153 5.298786 5.225767 4.916220 5.464049 21 C 8.292590 6.322795 6.462321 6.129746 6.764066 22 C 9.163268 7.398770 7.523044 7.323997 7.872313 23 C 9.165351 7.597204 7.555395 7.514813 7.903344 24 C 8.293566 6.771880 6.533119 6.569728 6.831553 25 C 7.327768 5.581744 5.284431 5.209910 5.523928 26 C 3.187209 2.502791 1.520213 2.534748 3.001527 27 C 3.555853 3.558566 2.529320 3.631781 3.688247 28 C 4.184577 4.691412 3.804238 4.784252 4.697959 29 C 4.495117 5.048623 4.346950 5.135721 5.138528 30 C 4.203079 4.366668 3.844396 4.425731 4.666687 31 C 3.554320 3.092159 2.557097 3.118721 3.625422 32 H 3.131094 4.453658 5.157683 6.595072 7.551897 33 H 1.080665 2.847931 3.525233 4.801866 5.820934 34 H 4.360269 2.662464 1.921359 2.473356 3.050393 35 H 4.864633 2.745433 2.170177 1.093068 2.158276 36 H 8.080591 5.685867 5.840308 4.953290 5.697772 37 H 8.532668 6.468053 6.753800 6.299240 7.052736 38 H 9.994892 8.253512 8.483007 8.258008 8.858137 39 H 8.549750 7.241470 6.880625 7.045290 7.165101 40 H 6.793950 5.116291 4.578750 4.582249 4.736428 41 H 3.860265 3.802172 2.722792 3.875182 3.838264 42 H 5.319204 6.093755 5.431267 6.189509 6.109921 43 H 4.867441 5.049419 4.694512 5.099547 5.380121 44 H 2.728890 1.090528 2.193459 2.812005 4.226499 45 H 3.310097 1.091126 2.181744 2.752676 4.187708 46 H 5.986652 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716843 1.403169 22 C 5.971915 4.410206 3.771789 2.451260 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420477 7.309295 28 C 6.129234 8.515844 7.875813 11.752682 8.693909 29 C 6.577102 8.976994 8.524247 12.810471 9.495459 30 C 5.864676 8.201588 7.933836 12.642360 9.045035 31 C 4.513857 6.829842 6.574512 11.406907 7.713147 32 H 6.755926 7.922117 7.025828 8.792061 7.098693 33 H 5.677230 7.564809 7.155649 11.189727 8.006911 34 H 2.414118 4.133192 3.109912 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026800 2.681295 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648545 6.840815 42 H 7.644917 10.048518 9.604234 13.825682 10.568111 43 H 6.509879 8.765170 8.638858 13.542564 9.826035 44 H 3.360273 5.081044 4.953766 9.799819 6.063673 45 H 2.558333 3.871802 3.485470 8.044572 4.414996 46 H 2.756293 4.798087 4.169254 8.518663 5.050781 47 H 2.703063 4.532835 4.421248 9.433387 5.597161 48 H 3.435157 5.726934 5.397136 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968318 9.000099 8.949855 7.850088 6.650118 27 C 8.627754 9.521524 9.269804 8.058636 6.990208 28 C 10.014053 10.905867 10.628788 9.396875 8.355501 29 C 10.780572 11.773514 11.623184 10.445101 9.320354 30 C 10.267468 11.363729 11.377371 10.291974 9.074165 31 C 8.911810 10.034684 10.111073 9.076992 7.824279 32 H 7.857755 8.288996 8.012306 7.262510 6.775597 33 H 9.011317 9.968472 10.027292 9.136149 8.088010 34 H 5.030853 5.921356 5.768619 4.661692 3.471562 35 H 6.797869 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290414 37 H 1.085446 2.135551 3.391005 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175355 8.952804 8.569354 7.307109 6.342388 42 H 11.859163 12.839659 12.659855 11.461977 10.360766 43 H 11.003047 12.152182 12.248667 11.208361 9.956995 44 H 7.009280 8.164473 8.485029 7.726632 6.497985 45 H 5.333819 6.431476 6.739755 6.042063 4.861270 46 H 6.415248 7.394214 7.256328 6.089872 4.862524 47 H 6.811408 7.960728 8.092714 7.110434 5.798617 48 H 7.818390 8.910810 8.889418 7.764966 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510039 5.415702 6.192609 6.978577 7.052527 33 H 3.027598 3.504088 3.871753 3.856789 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271860 8.290301 9.587221 10.018906 9.199186 37 H 8.272506 9.073959 10.447296 11.099697 10.461641 38 H 9.975714 10.540556 11.925869 12.764771 12.310683 39 H 8.076077 8.098260 9.380641 10.521388 10.511072 40 H 5.840834 6.068431 7.411614 8.423079 8.265739 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906600 4.958906 4.029715 45 H 3.453155 4.465323 5.684107 6.108457 5.413438 46 H 3.330103 3.685631 4.786430 5.491665 5.258168 47 H 4.009353 4.749058 5.679859 6.002816 5.434001 48 H 2.665141 3.207539 3.967089 4.283920 3.886528 31 32 33 34 35 31 C 0.000000 32 H 6.367519 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980527 4.932073 0.000000 35 H 2.821925 7.100082 4.716078 3.479358 0.000000 36 H 7.828975 8.726820 8.489372 5.173016 5.219205 37 H 9.082148 8.318466 9.186221 5.559781 6.815247 38 H 10.966875 9.037737 10.805004 6.943638 8.936749 39 H 9.374890 7.315575 9.416665 4.961792 8.060792 40 H 7.074119 6.428887 7.512059 2.703578 5.604222 41 H 3.371227 5.059710 4.087935 3.175956 4.531262 42 H 3.392060 7.736283 4.618903 6.934167 6.071241 43 H 2.137743 7.857268 3.943009 6.552919 4.572524 44 H 2.796420 5.163136 2.685935 3.641472 2.566123 45 H 4.096026 4.612435 3.793751 2.552436 3.055007 46 H 4.260369 7.308496 6.156618 2.616859 3.063773 47 H 4.433685 8.528815 6.746334 3.864070 2.517577 48 H 3.080084 7.765534 5.621136 3.718299 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324865 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304077 4.963808 4.307660 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732885 9.992857 7.244893 5.378715 42 H 11.087038 12.184224 13.835388 11.496061 9.443880 43 H 9.714279 11.113983 13.068409 11.479263 9.188694 44 H 5.967054 7.011947 8.965521 8.253118 6.074404 45 H 4.770648 5.427638 7.243609 6.626994 4.574443 46 H 5.814308 6.861338 8.425341 6.309386 3.968384 47 H 5.432830 7.012114 8.900823 7.515793 5.117384 48 H 6.732152 8.111851 9.907824 8.018696 5.635106 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955474 4.508710 0.000000 45 H 4.539959 7.164073 6.067121 1.773242 0.000000 46 H 3.523944 6.455648 6.093237 4.759040 4.400001 47 H 4.917064 6.926136 6.014924 4.912515 4.844432 48 H 3.562903 5.188873 4.586885 4.420660 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969763748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425729507 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2392. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2255 855. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2392. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2255 855. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000175 -0.000003056 -0.000001851 2 9 -0.000000508 -0.000001540 -0.000000984 3 9 0.000002186 0.000002694 0.000001283 4 8 0.000000620 0.000000871 0.000000200 5 7 -0.000002175 0.000000745 0.000000770 6 7 -0.000002076 0.000001299 0.000001328 7 7 -0.000002758 0.000002050 0.000001852 8 7 0.000000372 -0.000000938 -0.000000688 9 7 0.000000059 0.000001893 0.000001152 10 6 -0.000002758 0.000002437 0.000002071 11 6 -0.000002366 0.000001225 0.000001360 12 6 -0.000001434 -0.000000486 0.000000017 13 6 0.000000212 -0.000000097 -0.000000116 14 6 0.000000737 -0.000001331 -0.000000939 15 6 0.000002303 -0.000001032 -0.000001082 16 6 0.000000328 -0.000001657 -0.000001189 17 6 -0.000000451 -0.000002552 -0.000001631 18 6 -0.000000008 -0.000001404 -0.000000808 19 6 0.000000142 0.000001315 0.000000866 20 6 0.000000009 -0.000000719 -0.000000399 21 6 -0.000000735 -0.000001086 -0.000000638 22 6 -0.000000579 -0.000000514 -0.000000192 23 6 -0.000000024 0.000000653 0.000000444 24 6 0.000000767 0.000001043 0.000000533 25 6 0.000000768 0.000000344 0.000000079 26 6 0.000000556 0.000000207 0.000000104 27 6 0.000001284 0.000001282 0.000000538 28 6 0.000001329 0.000001674 0.000000866 29 6 0.000001180 0.000000924 0.000000357 30 6 0.000000540 -0.000000177 -0.000000219 31 6 0.000000072 -0.000000422 -0.000000365 32 1 -0.000003013 0.000003039 0.000002502 33 1 -0.000002286 0.000000734 0.000000921 34 1 0.000000567 0.000000386 0.000000274 35 1 0.000000342 -0.000001977 -0.000001328 36 1 -0.000000655 -0.000003195 -0.000001909 37 1 -0.000001313 -0.000001933 -0.000000998 38 1 -0.000001254 -0.000000758 -0.000000250 39 1 0.000001353 0.000001878 0.000000952 40 1 0.000001310 0.000000695 0.000000154 41 1 0.000001465 0.000001872 0.000000937 42 1 0.000001376 0.000001221 0.000000544 43 1 0.000000164 -0.000000754 -0.000000508 44 1 -0.000001830 -0.000001019 -0.000000318 45 1 -0.000001702 -0.000000586 -0.000000022 46 1 0.000002724 -0.000000412 -0.000000795 47 1 0.000002727 -0.000001922 -0.000001762 48 1 0.000002608 -0.000000917 -0.000001112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003195 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000044 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= -5.46D-12 DEPred=-8.75D-12 R= 6.24D-01 Trust test= 6.24D-01 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-2.81760680D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976481D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 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R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 0.00000 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0.00000 0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000019 0.000004 NO Predicted change in Energy=-8.677261D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995619 7.983393 6.705351 2 9 0 -2.015820 10.796386 2.824369 3 9 0 2.461921 9.478500 0.052750 4 8 0 1.049063 8.394233 4.505522 5 7 0 1.083581 11.158343 5.096596 6 7 0 2.107078 10.873411 5.928117 7 7 0 2.704421 12.485605 4.456996 8 7 0 -0.529294 7.361546 6.476197 9 7 0 3.815243 4.266424 11.913516 10 6 0 3.051367 11.696196 5.506314 11 6 0 1.457778 12.111897 4.225239 12 6 0 -0.144641 10.403713 5.144057 13 6 0 -0.084435 9.167517 4.203926 14 6 0 -1.387741 8.321467 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201484 7.296354 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738413 11.211702 20 6 0 0.111993 6.451373 8.664039 21 6 0 -0.089772 6.418182 10.052229 22 6 0 0.857431 5.854169 10.892029 23 6 0 2.034939 5.317650 10.349718 24 6 0 2.252408 5.352669 8.964998 25 6 0 1.295650 5.915980 8.134338 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202557 9.324516 2.032184 28 6 0 1.349019 9.801978 0.737675 29 6 0 0.392156 10.601096 0.127936 30 6 0 -0.751291 10.927087 0.851523 31 6 0 -0.895472 10.448476 2.144773 32 1 0 4.023669 11.731608 5.978901 33 1 0 0.798730 12.498504 3.461023 34 1 0 0.851650 7.943410 5.351502 35 1 0 -2.242823 8.955945 4.124740 36 1 0 -2.739597 7.103868 8.978926 37 1 0 -0.985774 6.852613 10.484251 38 1 0 0.697625 5.833809 11.965115 39 1 0 3.164662 4.936639 8.549745 40 1 0 1.455238 5.938322 7.061679 41 1 0 1.971926 8.707471 2.479591 42 1 0 0.541105 10.957479 -0.885612 43 1 0 -1.532114 11.548535 0.425907 44 1 0 -0.974364 11.057406 4.872955 45 1 0 -0.277739 10.078346 6.177003 46 1 0 -0.497669 6.482883 3.650289 47 1 0 -2.273076 6.493707 3.600655 48 1 0 -1.346258 7.412245 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413712 3.860093 5.492001 2.826812 0.000000 6 N 5.915557 5.161150 6.049101 3.047867 1.349132 7 N 7.603649 5.272533 5.338434 4.413830 2.190396 8 N 2.553814 5.229124 7.395237 2.727859 4.349750 9 N 9.344982 12.619599 13.025935 8.920142 10.071291 10 C 7.196433 5.803350 5.916670 3.989207 2.080706 11 C 6.559592 3.969747 5.035151 3.750551 1.344824 12 C 4.052612 3.006070 5.794100 2.422946 1.442306 13 C 4.016749 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744745 3.803338 5.649028 2.946297 5.024929 16 C 1.735412 4.199873 7.172932 2.922787 4.249579 17 C 1.715008 6.301592 9.520812 4.941143 5.873333 18 C 2.541795 6.309951 8.755333 4.027015 5.291365 19 C 8.184294 11.505243 12.136646 7.887247 9.074480 20 C 3.980050 7.583434 9.425495 4.684663 5.985498 21 C 4.700578 8.667196 10.764119 5.997306 6.957311 22 C 6.075185 9.887781 11.541236 6.875763 7.859545 23 C 6.759742 10.151654 11.114069 6.677720 7.912905 24 C 6.290350 9.249819 9.823163 5.530467 7.073650 25 C 4.973047 7.935992 8.908636 4.401232 6.062608 26 C 5.254619 2.376096 3.627787 2.357450 2.959180 27 C 6.423534 3.626557 2.351142 2.646958 3.573192 28 C 7.602387 4.082313 1.346221 4.033410 4.572786 29 C 7.848042 3.620391 2.355802 4.946214 5.047393 30 C 6.926011 2.346963 3.614024 4.796700 4.630430 31 C 5.593400 1.355755 4.073021 3.684327 3.624062 32 H 7.990448 6.877582 6.529534 4.707143 3.122693 33 H 6.731195 3.350258 4.847984 4.242486 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233352 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213676 10.600532 6.002527 6.791755 37 H 4.426989 8.676874 11.295933 6.500950 7.200581 38 H 6.776864 10.749102 12.581771 7.894606 8.699205 39 H 7.115727 9.692985 9.660294 5.725946 7.413820 40 H 4.911152 7.321464 7.916525 3.567971 5.590018 41 H 6.561847 4.514926 2.593094 2.248153 3.693866 42 H 8.886863 4.508634 2.599507 5.991042 6.010112 43 H 7.367734 2.559750 4.514045 5.766746 5.367444 44 H 4.110074 2.312891 6.126612 3.364782 2.072521 45 H 3.472010 3.844042 6.735876 2.718546 2.046183 46 H 4.221930 4.646853 5.538518 2.603279 5.143159 47 H 3.518574 4.379709 6.626976 3.932860 5.938334 48 H 4.645936 3.475777 4.927482 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425386 6.386710 0.000000 9 N 9.077175 11.152961 7.617035 0.000000 10 C 1.321581 1.358163 5.705348 9.840591 0.000000 11 C 2.203459 1.321926 5.619706 11.234708 2.086501 12 C 2.430144 3.594924 3.343252 9.958542 3.466440 13 C 3.268889 4.341828 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690470 15 C 5.704050 6.832742 3.156641 10.327851 6.706619 16 C 4.708197 6.396355 1.304223 8.880047 5.965773 17 C 5.992452 7.999199 2.304994 7.760226 7.312932 18 C 5.202794 7.317346 1.376159 6.856218 6.506623 19 C 8.147485 10.283114 6.471358 1.163318 8.997967 20 C 5.569564 7.799478 2.454855 5.389542 6.791120 21 C 6.456277 8.713654 3.724395 4.831521 7.641304 22 C 7.169019 9.423214 4.867727 3.508992 8.243092 23 C 7.100862 9.303331 5.075132 2.592301 8.073261 24 C 6.302567 8.450158 4.238818 3.509436 7.269192 25 C 5.486524 7.659468 2.858236 4.832346 6.587864 26 C 3.959599 4.231500 4.394711 11.254135 4.543499 27 C 4.289000 4.257675 5.157694 11.403996 4.594839 28 C 5.353812 4.782502 6.512634 12.713144 5.406105 29 C 6.054519 5.257253 7.186388 13.811064 6.098983 30 C 5.826230 5.231669 6.663281 13.696179 6.059605 31 C 4.848666 4.738724 5.331459 12.483466 5.332383 32 H 2.100572 2.150609 6.330420 9.538976 1.081648 33 H 3.230984 2.150299 6.102726 12.178305 3.146632 34 H 3.239365 4.986426 1.873636 8.084746 4.352715 35 H 5.084337 6.086388 3.317776 10.925054 6.119328 36 H 6.856175 8.890910 3.348953 7.721970 8.166013 37 H 6.818424 9.037474 4.065942 5.637459 8.033596 38 H 7.989336 10.229637 5.828167 3.489829 9.034588 39 H 6.575460 8.599378 4.881095 3.491045 7.413967 40 H 5.105386 7.156239 2.511319 5.648467 6.174132 41 H 4.074542 4.326775 4.903109 10.588656 4.388476 42 H 6.991870 5.963101 8.262731 14.809047 6.906797 43 H 6.631276 5.922501 7.425802 14.614668 6.844023 44 H 3.262285 3.968152 4.053129 10.891615 4.125010 45 H 2.526148 4.200786 2.744777 9.134469 3.761677 46 H 5.590165 6.851046 2.959529 9.580961 6.574125 47 H 6.616995 7.836558 3.473134 10.541919 7.684212 48 H 6.029470 6.810229 4.157806 11.271595 6.880554 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323890 1.554237 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413363 2.953081 2.505770 1.501871 2.481056 17 C 7.162050 4.732499 4.781467 3.914705 4.691984 18 C 6.617674 4.331328 4.226763 3.662040 4.345549 19 C 10.276601 8.882834 8.851083 8.889262 9.228542 20 C 7.318170 5.298785 5.225766 4.916220 5.464048 21 C 8.292593 6.322786 6.462315 6.129744 6.764066 22 C 9.163278 7.398762 7.523039 7.323995 7.872312 23 C 9.165378 7.597204 7.555394 7.514811 7.903340 24 C 8.293606 6.771889 6.533123 6.569727 6.831546 25 C 7.327805 5.581753 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555857 3.558562 2.529320 3.631784 3.688253 28 C 4.184573 4.691408 3.804238 4.784255 4.697966 29 C 4.495104 5.048621 4.346950 5.135724 5.138535 30 C 4.203061 4.366668 3.844397 4.425734 4.666690 31 C 3.554306 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157675 6.595073 7.551891 33 H 1.080665 2.847929 3.525246 4.801867 5.820943 34 H 4.360292 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080585 5.685859 5.840305 4.953290 5.697778 37 H 8.532657 6.468036 6.753790 6.299237 7.052738 38 H 9.994893 8.253500 8.483000 8.258005 8.858137 39 H 8.549803 7.241484 6.880632 7.045290 7.165093 40 H 6.793999 5.116308 4.578761 4.582250 4.736418 41 H 3.860278 3.802167 2.722791 3.875185 3.838270 42 H 5.319189 6.093753 5.431267 6.189513 6.109928 43 H 4.867418 5.049420 4.694513 5.099548 5.380123 44 H 2.728883 1.090528 2.193458 2.811999 4.226494 45 H 3.310095 1.091126 2.181745 2.752682 4.187711 46 H 5.986663 4.210569 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451290 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420473 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201588 7.933837 12.642358 9.045035 31 C 4.513858 6.829842 6.574512 11.406907 7.713147 32 H 6.755941 7.922144 7.025861 8.792120 7.098736 33 H 5.677229 7.564796 7.155650 11.189752 8.006921 34 H 2.414120 4.133192 3.109912 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611604 2.942187 37 H 4.824490 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077765 4.648322 2.672958 3.409025 39 H 6.175169 5.882378 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648539 6.840813 42 H 7.644920 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765171 8.638859 13.542563 9.826035 44 H 3.360263 5.081027 4.953755 9.799815 6.063665 45 H 2.558338 3.871798 3.485469 8.044569 4.414994 46 H 2.756293 4.798091 4.169255 8.518657 5.050779 47 H 2.703064 4.532841 4.421249 9.433381 5.597160 48 H 3.435157 5.726937 5.397136 10.189866 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850092 6.650123 27 C 8.627747 9.521516 9.269800 8.058638 6.990212 28 C 10.014046 10.905859 10.628784 9.396877 8.355504 29 C 10.780566 11.773508 11.623182 10.445103 9.320358 30 C 10.267464 11.363724 11.377370 10.291977 9.074169 31 C 8.911806 10.034680 10.111073 9.076996 7.824284 32 H 7.857791 8.289040 8.012362 7.262575 6.775657 33 H 9.011312 9.968475 10.027313 9.136185 8.088042 34 H 5.030848 5.921351 5.768618 4.661696 3.471568 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175346 8.952795 8.569350 7.307111 6.342392 42 H 11.859157 12.839653 12.659853 11.461979 10.360770 43 H 11.003043 12.152179 12.248666 11.208364 9.956999 44 H 7.009264 8.164460 8.485025 7.726635 6.497988 45 H 5.333808 6.431466 6.739752 6.042067 4.861276 46 H 6.415248 7.394213 7.256323 6.089864 4.862517 47 H 6.811411 7.960729 8.092709 7.110425 5.798607 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510011 5.415657 6.192550 6.978519 7.052482 33 H 3.027616 3.504120 3.871781 3.856802 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062022 4.101708 36 H 7.271858 8.290300 9.587221 10.018907 9.199187 37 H 8.272497 9.073948 10.447285 11.099688 10.461633 38 H 9.975706 10.540546 11.925858 12.764762 12.310676 39 H 8.076084 8.098266 9.380646 10.521394 10.511078 40 H 5.840844 6.068441 7.411623 8.423087 8.265747 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958911 4.029721 45 H 3.453155 4.465318 5.684102 6.108456 5.413441 46 H 3.330105 3.685635 4.786436 5.491670 5.258171 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207546 3.967098 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367489 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980540 4.932099 0.000000 35 H 2.821927 7.100080 4.716067 3.479359 0.000000 36 H 7.828975 8.726849 8.489353 5.173016 5.219205 37 H 9.082140 8.318491 9.186201 5.559773 6.815245 38 H 10.966869 9.037774 10.804997 6.943631 8.936747 39 H 9.374897 7.315650 9.416715 4.961799 8.060793 40 H 7.074128 6.428951 7.512105 2.703590 5.604223 41 H 3.371227 5.059666 4.087973 3.175954 4.531265 42 H 3.392061 7.736218 4.618914 6.934166 6.071245 43 H 2.137743 7.857225 3.942994 6.552919 4.572526 44 H 2.796426 5.163138 2.685922 3.641471 2.566117 45 H 4.096031 4.612443 3.793745 2.552435 3.055016 46 H 4.260370 7.308491 6.156636 2.616855 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765518 5.621146 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727035 2.462672 0.000000 39 H 6.304074 4.963808 4.307660 0.000000 40 H 4.757202 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732873 9.992845 7.244899 5.378725 42 H 11.087040 12.184215 13.835378 11.496066 9.443888 43 H 9.714280 11.113976 13.068403 11.479269 9.188702 44 H 5.967036 7.011923 8.965503 8.253128 6.074414 45 H 4.770643 5.427619 7.243595 6.627004 4.574458 46 H 5.814313 6.861340 8.425341 6.309375 3.968372 47 H 5.432839 7.012122 8.900827 7.515780 5.117369 48 H 6.732157 8.111853 9.907823 8.018688 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067126 1.773242 0.000000 46 H 3.523950 6.455654 6.093238 4.759035 4.400001 47 H 4.917070 6.926144 6.014927 4.912510 4.844437 48 H 3.562910 5.188881 4.586887 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970417274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426382697 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1099. 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 3.33D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2355 79. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000261 -0.000003007 -0.000001947 2 9 -0.000000486 -0.000001569 -0.000000814 3 9 0.000002067 0.000002702 0.000001351 4 8 0.000000636 0.000000659 0.000000515 5 7 -0.000001903 0.000000656 0.000000880 6 7 -0.000002377 0.000001536 0.000001416 7 7 -0.000002913 0.000002272 0.000002031 8 7 0.000000505 -0.000000877 -0.000000601 9 7 0.000000097 0.000001895 0.000001187 10 6 -0.000002671 0.000002157 0.000001931 11 6 -0.000002330 0.000001129 0.000001040 12 6 -0.000001431 -0.000000245 0.000000086 13 6 0.000000092 -0.000000208 -0.000000115 14 6 0.000000782 -0.000001240 -0.000001002 15 6 0.000002306 -0.000001193 -0.000001244 16 6 0.000000389 -0.000001580 -0.000001051 17 6 -0.000000290 -0.000002606 -0.000001536 18 6 0.000000023 -0.000001432 -0.000001015 19 6 0.000000232 0.000001202 0.000000982 20 6 0.000000012 -0.000000719 -0.000000515 21 6 -0.000000707 -0.000001138 -0.000000566 22 6 -0.000000918 -0.000000346 -0.000000088 23 6 0.000000066 0.000000652 0.000000295 24 6 0.000000805 0.000001060 0.000000359 25 6 0.000000709 0.000000415 0.000000095 26 6 0.000000460 0.000000229 -0.000000013 27 6 0.000001109 0.000001322 0.000000649 28 6 0.000001636 0.000001612 0.000000657 29 6 0.000001095 0.000000935 0.000000402 30 6 0.000000415 -0.000000140 -0.000000182 31 6 0.000000264 -0.000000555 -0.000000344 32 1 -0.000002993 0.000003041 0.000002570 33 1 -0.000002273 0.000000702 0.000000905 34 1 0.000000529 0.000000524 0.000000108 35 1 0.000000372 -0.000001945 -0.000001333 36 1 -0.000000756 -0.000003181 -0.000001912 37 1 -0.000001309 -0.000001975 -0.000000991 38 1 -0.000001252 -0.000000789 -0.000000220 39 1 0.000001394 0.000001884 0.000000944 40 1 0.000001334 0.000000676 0.000000217 41 1 0.000001465 0.000001886 0.000000908 42 1 0.000001398 0.000001226 0.000000491 43 1 0.000000185 -0.000000745 -0.000000519 44 1 -0.000001829 -0.000000997 -0.000000276 45 1 -0.000001716 -0.000000686 -0.000000117 46 1 0.000002702 -0.000000400 -0.000000785 47 1 0.000002733 -0.000001883 -0.000001745 48 1 0.000002603 -0.000000917 -0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003181 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000048 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= 1.73D-11 DEPred=-8.68D-12 R=-1.99D+00 Trust test=-1.99D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-3.35214341D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 -0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 -0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 -0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 -0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 -0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 -0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06120 0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05364 -0.00000 0.00000 -0.00000 -0.00000 -3.05365 D13 0.09598 -0.00000 0.00000 -0.00000 -0.00000 0.09598 D14 -1.55612 -0.00000 0.00000 -0.00002 -0.00002 -1.55614 D15 2.58756 -0.00000 0.00000 -0.00002 -0.00002 2.58754 D16 0.53857 -0.00000 0.00000 -0.00002 -0.00002 0.53855 D17 1.47769 -0.00000 0.00000 -0.00002 -0.00002 1.47767 D18 -0.66181 -0.00000 0.00000 -0.00002 -0.00002 -0.66183 D19 -2.71081 -0.00000 0.00000 -0.00002 -0.00002 -2.71083 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00877 D27 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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-0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000020 0.000004 NO Predicted change in Energy=-1.007539D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983385 6.705346 2 9 0 -2.015821 10.796395 2.824373 3 9 0 2.461900 9.478486 0.052733 4 8 0 1.049062 8.394237 4.505518 5 7 0 1.083589 11.158336 5.096603 6 7 0 2.107065 10.873409 5.928150 7 7 0 2.704451 12.485577 4.457018 8 7 0 -0.529292 7.361554 6.476196 9 7 0 3.815249 4.266441 11.913518 10 6 0 3.051370 11.696180 5.506354 11 6 0 1.457811 12.111874 4.225239 12 6 0 -0.144641 10.403718 5.144053 13 6 0 -0.084436 9.167521 4.203922 14 6 0 -1.387742 8.321471 4.371862 15 6 0 -1.376301 7.099210 3.446650 16 6 0 -1.519538 7.873715 5.799364 17 6 0 -2.201485 7.296346 8.061287 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016504 4.738426 11.211703 20 6 0 0.111995 6.451378 8.664037 21 6 0 -0.089779 6.418169 10.052225 22 6 0 0.857424 5.854159 10.892026 23 6 0 2.034943 5.317660 10.349718 24 6 0 2.252422 5.352698 8.965000 25 6 0 1.295663 5.916004 8.134338 26 6 0 0.061835 9.644873 2.768030 27 6 0 1.202547 9.324511 2.032174 28 6 0 1.349004 9.801970 0.737663 29 6 0 0.392140 10.601091 0.127928 30 6 0 -0.751302 10.927087 0.851521 31 6 0 -0.895477 10.448479 2.144772 32 1 0 4.023662 11.731592 5.978961 33 1 0 0.798782 12.498475 3.461003 34 1 0 0.851649 7.943416 5.351500 35 1 0 -2.242824 8.955951 4.124740 36 1 0 -2.739600 7.103855 8.978919 37 1 0 -0.985790 6.852583 10.484246 38 1 0 0.697611 5.833786 11.965111 39 1 0 3.164684 4.936683 8.549749 40 1 0 1.455258 5.938359 7.061682 41 1 0 1.971916 8.707465 2.479578 42 1 0 0.541086 10.957471 -0.885622 43 1 0 -1.532124 11.548538 0.425906 44 1 0 -0.974357 11.057418 4.872946 45 1 0 -0.277748 10.078350 6.176998 46 1 0 -0.497674 6.482886 3.650285 47 1 0 -2.273081 6.493713 3.600655 48 1 0 -1.346264 7.412250 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892339 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622499 4.241475 4.795728 0.000000 5 N 5.413716 3.860100 5.492018 2.826803 0.000000 6 N 5.915546 5.161157 6.049152 3.047876 1.349132 7 N 7.603654 5.272555 5.338460 4.413812 2.190396 8 N 2.553814 5.229121 7.395236 2.727857 4.349737 9 N 9.344983 12.619597 13.025943 8.920143 10.071272 10 C 7.196426 5.803366 5.916724 3.989203 2.080706 11 C 6.559605 3.969764 5.035150 3.750528 1.344824 12 C 4.052621 3.006064 5.794105 2.422946 1.442306 13 C 4.016752 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900280 2.441551 3.831517 15 C 3.744738 3.803339 5.649019 2.946299 5.024929 16 C 1.735412 4.199872 7.172929 2.922786 4.249574 17 C 1.715008 6.301593 9.520811 4.941145 5.873332 18 C 2.541795 6.309950 8.755333 4.027016 5.291356 19 C 8.184294 11.505241 12.136654 7.887249 9.074461 20 C 3.980050 7.583432 9.425497 4.684663 5.985485 21 C 4.700577 8.667199 10.764128 5.997312 6.957310 22 C 6.075184 9.887783 11.541246 6.875769 7.859540 23 C 6.759743 10.151652 11.114075 6.677721 7.912887 24 C 6.290351 9.249812 9.823162 5.530462 7.073620 25 C 4.973048 7.935985 8.908632 4.401225 6.062578 26 C 5.254621 2.376095 3.627787 2.357451 2.959189 27 C 6.423533 3.626557 2.351142 2.646961 3.573204 28 C 7.602385 4.082314 1.346221 4.033412 4.572803 29 C 7.848040 3.620392 2.355802 4.946215 5.047411 30 C 6.926011 2.346963 3.614025 4.796701 4.630445 31 C 5.593401 1.355755 4.073021 3.684327 3.624073 32 H 7.990434 6.877599 6.529607 4.707146 3.122692 33 H 6.731218 3.350278 4.847948 4.242455 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233338 35 H 2.858691 2.264888 6.244094 3.361105 4.106098 36 H 2.451174 7.213677 10.600532 6.002529 6.791757 37 H 4.426987 8.676880 11.295946 6.500961 7.200592 38 H 6.776863 10.749106 12.581785 7.894615 8.699208 39 H 7.115728 9.692976 9.660288 5.725935 7.413780 40 H 4.911155 7.321454 7.916514 3.567955 5.589976 41 H 6.561847 4.514926 2.593094 2.248156 3.693875 42 H 8.886860 4.508634 2.599507 5.991044 6.010131 43 H 7.367734 2.559751 4.514045 5.766747 5.367459 44 H 4.110094 2.312883 6.126610 3.364782 2.072522 45 H 3.472012 3.844031 6.735884 2.718549 2.046182 46 H 4.221923 4.646854 5.538509 2.603282 5.143157 47 H 3.518564 4.379711 6.626966 3.932862 5.938333 48 H 4.645931 3.475780 4.927471 3.337082 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425365 6.386688 0.000000 9 N 9.077145 11.152914 7.617036 0.000000 10 C 1.321581 1.358163 5.705323 9.840543 0.000000 11 C 2.203459 1.321926 5.619690 11.234677 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268898 4.341826 2.936433 9.933076 4.233642 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704056 6.832740 3.156644 10.327857 6.706623 16 C 4.708184 6.396347 1.304223 8.880049 5.965760 17 C 5.992434 7.999193 2.304994 7.760226 7.312914 18 C 5.202771 7.317327 1.376159 6.856218 6.506597 19 C 8.147455 10.283069 6.471360 1.163318 8.997920 20 C 5.569537 7.799449 2.454855 5.389543 6.791085 21 C 6.456259 8.713639 3.724397 4.831521 7.641280 22 C 7.168999 9.423192 4.867728 3.508992 8.243062 23 C 7.100831 9.303289 5.075133 2.592301 8.073215 24 C 6.302526 8.450101 4.238818 3.509437 7.269134 25 C 5.486484 7.659416 2.858236 4.832347 6.587810 26 C 3.959624 4.231513 4.394710 11.254138 4.543523 27 C 4.289039 4.257690 5.157693 11.404001 4.594876 28 C 5.353857 4.782529 6.512633 12.713150 5.406153 29 C 6.054560 5.257289 7.186386 13.811068 6.099032 30 C 5.826260 5.231705 6.663279 13.696182 6.059645 31 C 4.848688 4.738748 5.331457 12.483467 5.332410 32 H 2.100572 2.150610 6.330391 9.538914 1.081648 33 H 3.230984 2.150299 6.102714 12.178279 3.146632 34 H 3.239360 4.986402 1.873634 8.084749 4.352699 35 H 5.084335 6.086395 3.317776 10.925055 6.119331 36 H 6.856157 8.890907 3.348953 7.721971 8.165996 37 H 6.818417 9.037476 4.065944 5.637458 8.033586 38 H 7.989322 10.229624 5.828169 3.489829 9.034566 39 H 6.575413 8.599306 4.881094 3.491046 7.413898 40 H 5.105337 7.156174 2.511318 5.648468 6.174068 41 H 4.074583 4.326779 4.903108 10.588663 4.388509 42 H 6.991913 5.963142 8.262730 14.809053 6.906850 43 H 6.631303 5.922539 7.425801 14.614670 6.844061 44 H 3.262281 3.968157 4.053135 10.891619 4.125010 45 H 2.526139 4.200784 2.744772 9.134473 3.761671 46 H 5.590172 6.851039 2.959533 9.580969 6.574127 47 H 6.616997 7.836557 3.473138 10.541926 7.684213 48 H 6.029483 6.810233 4.157809 11.271601 6.880566 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323883 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162054 4.732507 4.781470 3.914705 4.691979 18 C 6.617665 4.331331 4.226765 3.662041 4.345549 19 C 10.276572 8.882834 8.851085 8.889264 9.228547 20 C 7.318153 5.298787 5.225767 4.916220 5.464049 21 C 8.292591 6.322797 6.462322 6.129746 6.764066 22 C 9.163269 7.398771 7.523045 7.323997 7.872313 23 C 9.165351 7.597204 7.555395 7.514813 7.903344 24 C 8.293564 6.771879 6.533119 6.569728 6.831553 25 C 7.327765 5.581743 5.284430 5.209910 5.523929 26 C 3.187209 2.502791 1.520213 2.534747 3.001527 27 C 3.555852 3.558566 2.529320 3.631780 3.688247 28 C 4.184576 4.691412 3.804238 4.784251 4.697958 29 C 4.495117 5.048624 4.346950 5.135720 5.138528 30 C 4.203079 4.366668 3.844396 4.425731 4.666687 31 C 3.554320 3.092159 2.557097 3.118721 3.625422 32 H 3.131093 4.453658 5.157683 6.595072 7.551898 33 H 1.080665 2.847931 3.525232 4.801865 5.820932 34 H 4.360268 2.662464 1.921359 2.473356 3.050393 35 H 4.864633 2.745433 2.170177 1.093068 2.158276 36 H 8.080593 5.685869 5.840308 4.953289 5.697772 37 H 8.532672 6.468056 6.753802 6.299240 7.052735 38 H 9.994894 8.253514 8.483009 8.258008 8.858137 39 H 8.549746 7.241468 6.880624 7.045290 7.165102 40 H 6.793946 5.116289 4.578748 4.582249 4.736429 41 H 3.860264 3.802172 2.722792 3.875181 3.838264 42 H 5.319204 6.093755 5.431267 6.189509 6.109921 43 H 4.867442 5.049419 4.694512 5.099547 5.380120 44 H 2.728890 1.090528 2.193459 2.812005 4.226499 45 H 3.310098 1.091126 2.181744 2.752676 4.187708 46 H 5.986652 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716843 1.403169 22 C 5.971915 4.410206 3.771789 2.451261 2.424102 23 C 6.314545 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420478 7.309295 28 C 6.129234 8.515844 7.875813 11.752683 8.693909 29 C 6.577102 8.976994 8.524247 12.810472 9.495459 30 C 5.864676 8.201588 7.933836 12.642360 9.045035 31 C 4.513857 6.829843 6.574512 11.406908 7.713147 32 H 6.755926 7.922117 7.025828 8.792060 7.098692 33 H 5.677230 7.564810 7.155649 11.189727 8.006911 34 H 2.414118 4.133192 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611605 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163160 38 H 6.862470 5.077763 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026800 2.681295 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648545 6.840816 42 H 7.644917 10.048518 9.604235 13.825682 10.568112 43 H 6.509879 8.765171 8.638858 13.542564 9.826035 44 H 3.360273 5.081045 4.953766 9.799820 6.063673 45 H 2.558333 3.871803 3.485471 8.044573 4.414997 46 H 2.756292 4.798086 4.169254 8.518664 5.050782 47 H 2.703063 4.532834 4.421247 9.433387 5.597161 48 H 3.435157 5.726933 5.397136 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968319 9.000099 8.949856 7.850088 6.650117 27 C 8.627755 9.521524 9.269804 8.058636 6.990207 28 C 10.014054 10.905868 10.628788 9.396875 8.355500 29 C 10.780573 11.773515 11.623185 10.445100 9.320354 30 C 10.267469 11.363730 11.377372 10.291973 9.074164 31 C 8.911811 10.034685 10.111073 9.076991 7.824278 32 H 7.857756 8.288997 8.012305 7.262507 6.775595 33 H 9.011319 9.968474 10.027292 9.136147 8.088008 34 H 5.030853 5.921356 5.768619 4.661692 3.471561 35 H 6.797869 8.064045 8.383722 7.524545 6.151345 36 H 2.940017 4.261491 5.278811 5.290276 4.290414 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175356 8.952805 8.569355 7.307108 6.342387 42 H 11.859164 12.839660 12.659856 11.461977 10.360766 43 H 11.003048 12.152183 12.248667 11.208360 9.956994 44 H 7.009282 8.164475 8.485030 7.726632 6.497984 45 H 5.333821 6.431477 6.739756 6.042062 4.861268 46 H 6.415248 7.394214 7.256329 6.089872 4.862525 47 H 6.811408 7.960728 8.092714 7.110435 5.798618 48 H 7.818390 8.910810 8.889418 7.764967 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510040 5.415704 6.192612 6.978579 7.052528 33 H 3.027597 3.504086 3.871752 3.856788 3.417809 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271860 8.290301 9.587221 10.018907 9.199187 37 H 8.272508 9.073960 10.447297 11.099699 10.461642 38 H 9.975715 10.540558 11.925870 12.764772 12.310685 39 H 8.076076 8.098259 9.380640 10.521387 10.511071 40 H 5.840832 6.068429 7.411612 8.423077 8.265738 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906600 4.958905 4.029715 45 H 3.453155 4.465323 5.684107 6.108457 5.413438 46 H 3.330103 3.685630 4.786429 5.491664 5.258168 47 H 4.009353 4.749057 5.679858 6.002815 5.434000 48 H 2.665141 3.207538 3.967088 4.283919 3.886528 31 32 33 34 35 31 C 0.000000 32 H 6.367520 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428419 4.980527 4.932071 0.000000 35 H 2.821925 7.100082 4.716078 3.479358 0.000000 36 H 7.828976 8.726821 8.489374 5.173017 5.219205 37 H 9.082150 8.318469 9.186225 5.559782 6.815248 38 H 10.966877 9.037739 10.805006 6.943639 8.936749 39 H 9.374889 7.315571 9.416662 4.961791 8.060792 40 H 7.074118 6.428882 7.512055 2.703576 5.604222 41 H 3.371227 5.059712 4.087933 3.175956 4.531262 42 H 3.392060 7.736285 4.618902 6.934167 6.071241 43 H 2.137743 7.857269 3.943008 6.552919 4.572524 44 H 2.796420 5.163136 2.685936 3.641472 2.566123 45 H 4.096026 4.612435 3.793751 2.552436 3.055007 46 H 4.260369 7.308497 6.156617 2.616860 3.063773 47 H 4.433685 8.528815 6.746333 3.864070 2.517577 48 H 3.080084 7.765535 5.621134 3.718299 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324864 0.000000 38 H 4.727032 2.462671 0.000000 39 H 6.304077 4.963808 4.307661 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732887 9.992858 7.244892 5.378713 42 H 11.087039 12.184225 13.835389 11.496060 9.443878 43 H 9.714280 11.113985 13.068410 11.479262 9.188693 44 H 5.967056 7.011950 8.965523 8.253117 6.074402 45 H 4.770650 5.427640 7.243612 6.626993 4.574441 46 H 5.814307 6.861337 8.425341 6.309387 3.968385 47 H 5.432829 7.012112 8.900822 7.515795 5.117386 48 H 6.732152 8.111851 9.907824 8.018696 5.635107 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955474 4.508710 0.000000 45 H 4.539959 7.164073 6.067121 1.773242 0.000000 46 H 3.523944 6.455648 6.093237 4.759040 4.400001 47 H 4.917063 6.926136 6.014923 4.912515 4.844432 48 H 3.562902 5.188873 4.586885 4.420660 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969199040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425164815 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000012 -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 4.22D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2849 1482. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2255 855. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000168 -0.000003058 -0.000001846 2 9 -0.000000502 -0.000001544 -0.000000990 3 9 0.000002194 0.000002693 0.000001279 4 8 0.000000622 0.000000877 0.000000196 5 7 -0.000002223 0.000000728 0.000000777 6 7 -0.000002061 0.000001295 0.000001315 7 7 -0.000002727 0.000002036 0.000001865 8 7 0.000000371 -0.000000933 -0.000000711 9 7 0.000000066 0.000001887 0.000001159 10 6 -0.000002761 0.000002466 0.000002058 11 6 -0.000002353 0.000001227 0.000001380 12 6 -0.000001429 -0.000000489 0.000000011 13 6 0.000000209 -0.000000085 -0.000000117 14 6 0.000000736 -0.000001327 -0.000000939 15 6 0.000002299 -0.000001031 -0.000001078 16 6 0.000000317 -0.000001665 -0.000001193 17 6 -0.000000465 -0.000002548 -0.000001640 18 6 -0.000000016 -0.000001402 -0.000000799 19 6 0.000000054 0.000001370 0.000000788 20 6 0.000000019 -0.000000722 -0.000000390 21 6 -0.000000719 -0.000001094 -0.000000634 22 6 -0.000000506 -0.000000549 -0.000000206 23 6 -0.000000025 0.000000652 0.000000448 24 6 0.000000767 0.000001033 0.000000610 25 6 0.000000782 0.000000334 0.000000094 26 6 0.000000554 0.000000208 0.000000100 27 6 0.000001284 0.000001280 0.000000542 28 6 0.000001327 0.000001672 0.000000872 29 6 0.000001179 0.000000926 0.000000353 30 6 0.000000539 -0.000000178 -0.000000215 31 6 0.000000069 -0.000000422 -0.000000359 32 1 -0.000003014 0.000003037 0.000002501 33 1 -0.000002299 0.000000740 0.000000913 34 1 0.000000574 0.000000377 0.000000280 35 1 0.000000343 -0.000001979 -0.000001328 36 1 -0.000000655 -0.000003194 -0.000001903 37 1 -0.000001318 -0.000001928 -0.000000995 38 1 -0.000001251 -0.000000756 -0.000000262 39 1 0.000001340 0.000001883 0.000000958 40 1 0.000001310 0.000000694 0.000000148 41 1 0.000001463 0.000001873 0.000000938 42 1 0.000001376 0.000001223 0.000000542 43 1 0.000000162 -0.000000753 -0.000000507 44 1 -0.000001829 -0.000001023 -0.000000318 45 1 -0.000001699 -0.000000581 -0.000000026 46 1 0.000002725 -0.000000413 -0.000000796 47 1 0.000002728 -0.000001922 -0.000001763 48 1 0.000002609 -0.000000917 -0.000001111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003194 RMS 0.000001353 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 0.000000048 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= -2.00D-11 DEPred=-1.01D-11 R= 1.99D+00 Trust test= 1.99D+00 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-3.44136793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976480D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 0.00000 0.00000 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D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.062821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983393 6.705351 2 9 0 -2.015820 10.796386 2.824369 3 9 0 2.461921 9.478500 0.052751 4 8 0 1.049063 8.394232 4.505522 5 7 0 1.083581 11.158343 5.096596 6 7 0 2.107078 10.873411 5.928115 7 7 0 2.704420 12.485606 4.456995 8 7 0 -0.529294 7.361546 6.476198 9 7 0 3.815243 4.266424 11.913516 10 6 0 3.051368 11.696196 5.506312 11 6 0 1.457777 12.111897 4.225239 12 6 0 -0.144641 10.403713 5.144057 13 6 0 -0.084435 9.167517 4.203926 14 6 0 -1.387741 8.321467 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201485 7.296354 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738412 11.211702 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089772 6.418182 10.052229 22 6 0 0.857431 5.854169 10.892029 23 6 0 2.034938 5.317649 10.349718 24 6 0 2.252407 5.352669 8.964998 25 6 0 1.295650 5.915979 8.134338 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202558 9.324516 2.032185 28 6 0 1.349019 9.801978 0.737676 29 6 0 0.392156 10.601097 0.127937 30 6 0 -0.751291 10.927087 0.851524 31 6 0 -0.895472 10.448476 2.144773 32 1 0 4.023669 11.731608 5.978898 33 1 0 0.798728 12.498505 3.461023 34 1 0 0.851650 7.943409 5.351502 35 1 0 -2.242823 8.955945 4.124740 36 1 0 -2.739597 7.103868 8.978926 37 1 0 -0.985774 6.852613 10.484251 38 1 0 0.697625 5.833809 11.965115 39 1 0 3.164662 4.936639 8.549746 40 1 0 1.455237 5.938322 7.061680 41 1 0 1.971926 8.707471 2.479592 42 1 0 0.541106 10.957480 -0.885612 43 1 0 -1.532113 11.548535 0.425907 44 1 0 -0.974364 11.057406 4.872955 45 1 0 -0.277739 10.078346 6.177003 46 1 0 -0.497669 6.482883 3.650289 47 1 0 -2.273076 6.493707 3.600656 48 1 0 -1.346258 7.412245 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413712 3.860093 5.492000 2.826812 0.000000 6 N 5.915558 5.161149 6.049099 3.047867 1.349132 7 N 7.603649 5.272532 5.338433 4.413831 2.190396 8 N 2.553814 5.229124 7.395237 2.727859 4.349751 9 N 9.344982 12.619600 13.025934 8.920141 10.071292 10 C 7.196434 5.803350 5.916668 3.989207 2.080706 11 C 6.559592 3.969746 5.035151 3.750552 1.344824 12 C 4.052613 3.006070 5.794100 2.422946 1.442306 13 C 4.016749 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744745 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199873 7.172932 2.922787 4.249579 17 C 1.715008 6.301592 9.520812 4.941143 5.873333 18 C 2.541795 6.309951 8.755333 4.027015 5.291366 19 C 8.184294 11.505244 12.136646 7.887247 9.074481 20 C 3.980050 7.583434 9.425495 4.684663 5.985499 21 C 4.700578 8.667197 10.764119 5.997306 6.957312 22 C 6.075185 9.887782 11.541236 6.875763 7.859546 23 C 6.759742 10.151654 11.114069 6.677720 7.912906 24 C 6.290350 9.249819 9.823163 5.530467 7.073651 25 C 4.973047 7.935992 8.908636 4.401232 6.062609 26 C 5.254620 2.376096 3.627787 2.357450 2.959180 27 C 6.423534 3.626557 2.351142 2.646958 3.573191 28 C 7.602387 4.082313 1.346221 4.033409 4.572786 29 C 7.848042 3.620391 2.355802 4.946214 5.047392 30 C 6.926012 2.346963 3.614024 4.796700 4.630429 31 C 5.593400 1.355755 4.073021 3.684327 3.624061 32 H 7.990449 6.877581 6.529531 4.707143 3.122693 33 H 6.731194 3.350257 4.847985 4.242487 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233352 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213676 10.600532 6.002527 6.791756 37 H 4.426989 8.676874 11.295933 6.500950 7.200581 38 H 6.776864 10.749102 12.581771 7.894606 8.699206 39 H 7.115727 9.692985 9.660294 5.725946 7.413821 40 H 4.911152 7.321464 7.916525 3.567971 5.590018 41 H 6.561847 4.514926 2.593094 2.248153 3.693865 42 H 8.886863 4.508634 2.599507 5.991042 6.010111 43 H 7.367734 2.559750 4.514045 5.766746 5.367443 44 H 4.110074 2.312891 6.126612 3.364782 2.072521 45 H 3.472010 3.844043 6.735876 2.718546 2.046183 46 H 4.221930 4.646853 5.538518 2.603279 5.143159 47 H 3.518574 4.379709 6.626977 3.932860 5.938334 48 H 4.645936 3.475776 4.927483 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425387 6.386711 0.000000 9 N 9.077176 11.152963 7.617035 0.000000 10 C 1.321581 1.358163 5.705349 9.840594 0.000000 11 C 2.203459 1.321926 5.619707 11.234710 2.086501 12 C 2.430144 3.594924 3.343252 9.958543 3.466441 13 C 3.268888 4.341828 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690470 15 C 5.704050 6.832742 3.156641 10.327851 6.706619 16 C 4.708198 6.396356 1.304223 8.880048 5.965774 17 C 5.992453 7.999200 2.304994 7.760226 7.312933 18 C 5.202795 7.317347 1.376159 6.856218 6.506625 19 C 8.147487 10.283116 6.471359 1.163318 8.997969 20 C 5.569566 7.799479 2.454855 5.389542 6.791122 21 C 6.456278 8.713655 3.724395 4.831521 7.641306 22 C 7.169020 9.423216 4.867727 3.508992 8.243094 23 C 7.100863 9.303333 5.075132 2.592301 8.073263 24 C 6.302568 8.450160 4.238818 3.509436 7.269194 25 C 5.486525 7.659470 2.858236 4.832346 6.587865 26 C 3.959598 4.231500 4.394711 11.254135 4.543497 27 C 4.288999 4.257674 5.157694 11.403996 4.594837 28 C 5.353810 4.782500 6.512634 12.713144 5.406103 29 C 6.054518 5.257251 7.186388 13.811063 6.098981 30 C 5.826228 5.231668 6.663281 13.696179 6.059604 31 C 4.848665 4.738723 5.331459 12.483466 5.332381 32 H 2.100572 2.150609 6.330421 9.538978 1.081648 33 H 3.230984 2.150299 6.102726 12.178307 3.146632 34 H 3.239366 4.986427 1.873636 8.084746 4.352715 35 H 5.084337 6.086388 3.317776 10.925054 6.119328 36 H 6.856177 8.890911 3.348953 7.721971 8.166015 37 H 6.818426 9.037476 4.065942 5.637459 8.033598 38 H 7.989338 10.229639 5.828167 3.489829 9.034591 39 H 6.575461 8.599380 4.881095 3.491045 7.413969 40 H 5.105386 7.156240 2.511319 5.648467 6.174133 41 H 4.074540 4.326775 4.903109 10.588656 4.388475 42 H 6.991868 5.963099 8.262732 14.809047 6.906795 43 H 6.631275 5.922499 7.425802 14.614668 6.844021 44 H 3.262285 3.968152 4.053129 10.891615 4.125010 45 H 2.526148 4.200786 2.744777 9.134469 3.761677 46 H 5.590164 6.851047 2.959529 9.580961 6.574125 47 H 6.616995 7.836558 3.473134 10.541919 7.684212 48 H 6.029469 6.810228 4.157806 11.271595 6.880554 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323890 1.554237 0.000000 14 C 4.741923 2.545060 1.562886 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953081 2.505770 1.501871 2.481056 17 C 7.162050 4.732499 4.781467 3.914705 4.691984 18 C 6.617674 4.331328 4.226763 3.662040 4.345549 19 C 10.276603 8.882835 8.851083 8.889262 9.228542 20 C 7.318170 5.298785 5.225766 4.916220 5.464048 21 C 8.292594 6.322786 6.462315 6.129744 6.764066 22 C 9.163279 7.398762 7.523039 7.323995 7.872312 23 C 9.165379 7.597204 7.555394 7.514811 7.903340 24 C 8.293607 6.771889 6.533123 6.569727 6.831546 25 C 7.327806 5.581753 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555857 3.558562 2.529320 3.631784 3.688253 28 C 4.184573 4.691408 3.804238 4.784255 4.697966 29 C 4.495103 5.048621 4.346950 5.135724 5.138535 30 C 4.203060 4.366668 3.844397 4.425734 4.666691 31 C 3.554306 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453659 5.157675 6.595073 7.551891 33 H 1.080665 2.847929 3.525247 4.801867 5.820943 34 H 4.360293 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080585 5.685859 5.840305 4.953290 5.697778 37 H 8.532658 6.468036 6.753790 6.299237 7.052738 38 H 9.994894 8.253500 8.483000 8.258005 8.858137 39 H 8.549804 7.241485 6.880632 7.045290 7.165093 40 H 6.794000 5.116308 4.578760 4.582250 4.736418 41 H 3.860279 3.802167 2.722791 3.875185 3.838270 42 H 5.319188 6.093752 5.431267 6.189513 6.109928 43 H 4.867417 5.049420 4.694513 5.099549 5.380123 44 H 2.728882 1.090528 2.193458 2.811999 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986664 4.210568 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420473 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201588 7.933837 12.642358 9.045035 31 C 4.513858 6.829842 6.574512 11.406907 7.713147 32 H 6.755942 7.922145 7.025863 8.792122 7.098738 33 H 5.677229 7.564796 7.155651 11.189753 8.006921 34 H 2.414120 4.133192 3.109912 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611604 2.942187 37 H 4.824490 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648539 6.840813 42 H 7.644920 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765171 8.638859 13.542563 9.826035 44 H 3.360263 5.081027 4.953755 9.799815 6.063665 45 H 2.558338 3.871799 3.485469 8.044569 4.414994 46 H 2.756293 4.798091 4.169255 8.518657 5.050779 47 H 2.703064 4.532841 4.421249 9.433381 5.597160 48 H 3.435157 5.726937 5.397136 10.189866 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850092 6.650122 27 C 8.627746 9.521516 9.269800 8.058638 6.990212 28 C 10.014046 10.905859 10.628784 9.396877 8.355504 29 C 10.780566 11.773508 11.623182 10.445103 9.320358 30 C 10.267464 11.363724 11.377370 10.291977 9.074169 31 C 8.911806 10.034680 10.111073 9.076996 7.824284 32 H 7.857794 8.289042 8.012365 7.262577 6.775659 33 H 9.011313 9.968475 10.027314 9.136186 8.088043 34 H 5.030848 5.921351 5.768617 4.661696 3.471567 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175346 8.952795 8.569350 7.307110 6.342391 42 H 11.859157 12.839653 12.659852 11.461979 10.360770 43 H 11.003043 12.152179 12.248666 11.208364 9.956999 44 H 7.009264 8.164460 8.485025 7.726635 6.497988 45 H 5.333808 6.431466 6.739752 6.042067 4.861276 46 H 6.415248 7.394213 7.256323 6.089863 4.862517 47 H 6.811411 7.960729 8.092709 7.110424 5.798607 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382791 2.726834 2.397688 1.386489 32 H 5.510009 5.415655 6.192547 6.978517 7.052480 33 H 3.027616 3.504121 3.871782 3.856802 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062022 4.101708 36 H 7.271858 8.290300 9.587221 10.018907 9.199187 37 H 8.272497 9.073948 10.447285 11.099688 10.461633 38 H 9.975706 10.540546 11.925858 12.764762 12.310676 39 H 8.076084 8.098266 9.380646 10.521394 10.511078 40 H 5.840844 6.068441 7.411623 8.423087 8.265747 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958911 4.029722 45 H 3.453155 4.465318 5.684101 6.108456 5.413441 46 H 3.330104 3.685636 4.786436 5.491670 5.258171 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207546 3.967098 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367487 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980540 4.932100 0.000000 35 H 2.821927 7.100080 4.716067 3.479359 0.000000 36 H 7.828975 8.726851 8.489353 5.173016 5.219205 37 H 9.082140 8.318493 9.186201 5.559773 6.815245 38 H 10.966869 9.037777 10.804998 6.943631 8.936747 39 H 9.374897 7.315652 9.416717 4.961799 8.060793 40 H 7.074128 6.428952 7.512106 2.703590 5.604223 41 H 3.371227 5.059664 4.087975 3.175953 4.531265 42 H 3.392061 7.736215 4.618914 6.934166 6.071246 43 H 2.137743 7.857223 3.942993 6.552919 4.572526 44 H 2.796426 5.163138 2.685922 3.641471 2.566116 45 H 4.096031 4.612443 3.793745 2.552435 3.055017 46 H 4.260370 7.308491 6.156637 2.616855 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765517 5.621147 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727036 2.462672 0.000000 39 H 6.304074 4.963808 4.307660 0.000000 40 H 4.757202 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732873 9.992844 7.244899 5.378725 42 H 11.087040 12.184215 13.835378 11.496066 9.443888 43 H 9.714280 11.113976 13.068403 11.479269 9.188702 44 H 5.967035 7.011923 8.965503 8.253128 6.074414 45 H 4.770643 5.427620 7.243595 6.627004 4.574458 46 H 5.814314 6.861340 8.425341 6.309375 3.968372 47 H 5.432839 7.012122 8.900827 7.515780 5.117368 48 H 6.732157 8.111853 9.907823 8.018688 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523950 6.455654 6.093238 4.759035 4.400002 47 H 4.917070 6.926145 6.014927 4.912509 4.844438 48 H 3.562910 5.188881 4.586887 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970303414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426268820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000012 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 3.33D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2392 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 855. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2252 852. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000278 -0.000002994 -0.000001969 2 9 -0.000000472 -0.000001571 -0.000000820 3 9 0.000002074 0.000002701 0.000001343 4 8 0.000000616 0.000000650 0.000000541 5 7 -0.000001794 0.000000636 0.000000943 6 7 -0.000002490 0.000001591 0.000001326 7 7 -0.000002847 0.000002358 0.000002001 8 7 0.000000468 -0.000000853 -0.000000623 9 7 0.000000170 0.000001853 0.000001251 10 6 -0.000002670 0.000002075 0.000001992 11 6 -0.000002459 0.000001037 0.000001051 12 6 -0.000001390 -0.000000188 0.000000100 13 6 0.000000076 -0.000000197 -0.000000138 14 6 0.000000780 -0.000001235 -0.000000996 15 6 0.000002307 -0.000001202 -0.000001255 16 6 0.000000443 -0.000001598 -0.000001021 17 6 -0.000000303 -0.000002609 -0.000001511 18 6 0.000000056 -0.000001426 -0.000001071 19 6 -0.000000114 0.000001402 0.000000682 20 6 0.000000014 -0.000000721 -0.000000533 21 6 -0.000000693 -0.000001156 -0.000000483 22 6 -0.000000740 -0.000000429 -0.000000147 23 6 0.000000206 0.000000575 0.000000395 24 6 0.000000785 0.000001048 0.000000575 25 6 0.000000773 0.000000387 0.000000096 26 6 0.000000471 0.000000225 -0.000000038 27 6 0.000001058 0.000001331 0.000000690 28 6 0.000001663 0.000001593 0.000000664 29 6 0.000001089 0.000000946 0.000000385 30 6 0.000000382 -0.000000134 -0.000000157 31 6 0.000000294 -0.000000586 -0.000000318 32 1 -0.000002973 0.000003050 0.000002573 33 1 -0.000002264 0.000000714 0.000000896 34 1 0.000000534 0.000000536 0.000000087 35 1 0.000000379 -0.000001952 -0.000001332 36 1 -0.000000773 -0.000003185 -0.000001894 37 1 -0.000001329 -0.000001966 -0.000000995 38 1 -0.000001276 -0.000000775 -0.000000260 39 1 0.000001352 0.000001908 0.000000929 40 1 0.000001324 0.000000680 0.000000208 41 1 0.000001465 0.000001891 0.000000898 42 1 0.000001402 0.000001229 0.000000479 43 1 0.000000186 -0.000000742 -0.000000525 44 1 -0.000001820 -0.000001008 -0.000000264 45 1 -0.000001717 -0.000000687 -0.000000141 46 1 0.000002697 -0.000000397 -0.000000786 47 1 0.000002733 -0.000001883 -0.000001746 48 1 0.000002602 -0.000000921 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003185 RMS 0.000001354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000052 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= 5.68D-11 DEPred=-1.06D-11 R=-5.35D+00 Trust test=-5.35D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-3.96315594D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 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0.01492 D29 -3.13811 -0.00000 0.00000 -0.00000 -0.00000 -3.13811 D30 0.94240 0.00000 0.00000 -0.00002 -0.00002 0.94239 D31 3.06483 -0.00000 0.00000 -0.00002 -0.00002 3.06481 D32 -1.10527 -0.00000 0.00000 -0.00002 -0.00002 -1.10529 D33 3.06357 0.00000 0.00000 -0.00001 -0.00001 3.06355 D34 -1.09720 0.00000 0.00000 -0.00001 -0.00001 -1.09721 D35 1.01589 -0.00000 0.00000 -0.00001 -0.00001 1.01588 D36 -1.12136 0.00000 0.00000 -0.00001 -0.00001 -1.12137 D37 1.00106 -0.00000 0.00000 -0.00001 -0.00001 1.00105 D38 3.11415 -0.00000 0.00000 -0.00001 -0.00001 3.11414 D39 -1.03981 -0.00000 0.00000 -0.00000 -0.00000 -1.03981 D40 1.07956 -0.00000 0.00000 -0.00000 -0.00000 1.07955 D41 -3.13750 -0.00000 0.00000 -0.00000 -0.00000 -3.13750 D42 3.12906 -0.00000 0.00000 -0.00000 -0.00000 3.12906 D43 -1.03476 -0.00000 0.00000 -0.00000 -0.00000 -1.03477 D44 1.03137 -0.00000 0.00000 -0.00000 -0.00000 1.03136 D45 1.03306 0.00000 0.00000 -0.00000 -0.00000 1.03306 D46 -3.13076 -0.00000 0.00000 -0.00000 -0.00000 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0.00737 D84 3.14020 0.00000 0.00000 -0.00000 -0.00000 3.14019 D85 0.00686 0.00000 0.00000 -0.00000 -0.00000 0.00686 D86 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D87 -3.11517 -0.00000 0.00000 -0.00000 -0.00000 -3.11517 D88 0.01639 -0.00000 0.00000 -0.00000 -0.00000 0.01639 D89 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D90 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D91 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D92 -3.13103 -0.00000 0.00000 -0.00000 -0.00000 -3.13103 D93 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D94 0.00359 -0.00000 0.00000 -0.00000 -0.00000 0.00359 D95 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D96 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13286 0.00000 0.00000 0.00000 0.00000 -3.13286 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00490 0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.10343 -0.00000 0.00000 -0.00000 -0.00000 -3.10344 D102 0.03222 -0.00000 0.00000 -0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000022 0.000004 NO Predicted change in Energy=-1.231020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983384 6.705345 2 9 0 -2.015821 10.796395 2.824374 3 9 0 2.461899 9.478485 0.052732 4 8 0 1.049061 8.394237 4.505518 5 7 0 1.083590 11.158335 5.096604 6 7 0 2.107064 10.873407 5.928152 7 7 0 2.704455 12.485574 4.457020 8 7 0 -0.529292 7.361555 6.476196 9 7 0 3.815250 4.266444 11.913518 10 6 0 3.051371 11.696177 5.506357 11 6 0 1.457814 12.111872 4.225240 12 6 0 -0.144641 10.403718 5.144053 13 6 0 -0.084437 9.167521 4.203922 14 6 0 -1.387742 8.321472 4.371862 15 6 0 -1.376302 7.099210 3.446649 16 6 0 -1.519538 7.873715 5.799363 17 6 0 -2.201486 7.296345 8.061287 18 6 0 -0.888085 7.035865 7.764221 19 6 0 3.016505 4.738429 11.211703 20 6 0 0.111995 6.451378 8.664036 21 6 0 -0.089780 6.418168 10.052225 22 6 0 0.857424 5.854158 10.892026 23 6 0 2.034944 5.317662 10.349718 24 6 0 2.252424 5.352701 8.965000 25 6 0 1.295665 5.916007 8.134339 26 6 0 0.061835 9.644874 2.768030 27 6 0 1.202546 9.324511 2.032174 28 6 0 1.349003 9.801970 0.737662 29 6 0 0.392139 10.601091 0.127928 30 6 0 -0.751302 10.927087 0.851520 31 6 0 -0.895478 10.448480 2.144772 32 1 0 4.023662 11.731588 5.978966 33 1 0 0.798787 12.498473 3.461003 34 1 0 0.851649 7.943417 5.351499 35 1 0 -2.242824 8.955951 4.124740 36 1 0 -2.739600 7.103853 8.978918 37 1 0 -0.985792 6.852580 10.484245 38 1 0 0.697609 5.833783 11.965110 39 1 0 3.164687 4.936689 8.549750 40 1 0 1.455261 5.938363 7.061682 41 1 0 1.971915 8.707464 2.479577 42 1 0 0.541084 10.957471 -0.885623 43 1 0 -1.532124 11.548538 0.425906 44 1 0 -0.974356 11.057419 4.872946 45 1 0 -0.277749 10.078351 6.176997 46 1 0 -0.497675 6.482887 3.650284 47 1 0 -2.273082 6.493714 3.600655 48 1 0 -1.346265 7.412250 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892340 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622500 4.241475 4.795728 0.000000 5 N 5.413717 3.860101 5.492020 2.826803 0.000000 6 N 5.915545 5.161158 6.049156 3.047876 1.349132 7 N 7.603654 5.272557 5.338462 4.413810 2.190396 8 N 2.553814 5.229121 7.395236 2.727857 4.349735 9 N 9.344982 12.619596 13.025943 8.920143 10.071269 10 C 7.196425 5.803368 5.916728 3.989202 2.080706 11 C 6.559606 3.969766 5.035150 3.750526 1.344824 12 C 4.052622 3.006064 5.794105 2.422946 1.442306 13 C 4.016752 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900280 2.441551 3.831517 15 C 3.744737 3.803339 5.649018 2.946300 5.024929 16 C 1.735412 4.199872 7.172928 2.922786 4.249573 17 C 1.715008 6.301593 9.520811 4.941145 5.873332 18 C 2.541795 6.309950 8.755333 4.027016 5.291355 19 C 8.184294 11.505240 12.136654 7.887248 9.074458 20 C 3.980050 7.583432 9.425497 4.684663 5.985484 21 C 4.700577 8.667199 10.764129 5.997313 6.957310 22 C 6.075184 9.887783 11.541247 6.875769 7.859539 23 C 6.759743 10.151651 11.114075 6.677720 7.912884 24 C 6.290351 9.249811 9.823161 5.530461 7.073616 25 C 4.973048 7.935985 8.908632 4.401224 6.062574 26 C 5.254621 2.376095 3.627787 2.357451 2.959190 27 C 6.423533 3.626557 2.351142 2.646961 3.573205 28 C 7.602385 4.082314 1.346221 4.033412 4.572805 29 C 7.848040 3.620392 2.355802 4.946215 5.047412 30 C 6.926011 2.346963 3.614025 4.796701 4.630447 31 C 5.593401 1.355755 4.073021 3.684327 3.624074 32 H 7.990433 6.877601 6.529612 4.707145 3.122692 33 H 6.731220 3.350280 4.847946 4.242452 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233337 35 H 2.858691 2.264888 6.244094 3.361105 4.106098 36 H 2.451174 7.213677 10.600532 6.002529 6.791757 37 H 4.426987 8.676881 11.295947 6.500962 7.200593 38 H 6.776863 10.749106 12.581786 7.894616 8.699207 39 H 7.115728 9.692975 9.660287 5.725934 7.413775 40 H 4.911155 7.321453 7.916513 3.567953 5.589971 41 H 6.561846 4.514926 2.593094 2.248156 3.693876 42 H 8.886860 4.508634 2.599507 5.991044 6.010133 43 H 7.367734 2.559751 4.514045 5.766747 5.367461 44 H 4.110097 2.312883 6.126609 3.364782 2.072522 45 H 3.472012 3.844030 6.735885 2.718549 2.046182 46 H 4.221922 4.646854 5.538508 2.603282 5.143156 47 H 3.518562 4.379711 6.626965 3.932862 5.938333 48 H 4.645930 3.475780 4.927470 3.337082 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425362 6.386686 0.000000 9 N 9.077140 11.152907 7.617036 0.000000 10 C 1.321581 1.358163 5.705320 9.840537 0.000000 11 C 2.203459 1.321926 5.619689 11.234673 2.086501 12 C 2.430143 3.594925 3.343250 9.958541 3.466440 13 C 3.268898 4.341826 2.936433 9.933076 4.233643 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704056 6.832740 3.156645 10.327858 6.706623 16 C 4.708183 6.396346 1.304223 8.880048 5.965759 17 C 5.992432 7.999193 2.304994 7.760226 7.312913 18 C 5.202769 7.317325 1.376159 6.856218 6.506595 19 C 8.147451 10.283063 6.471359 1.163318 8.997913 20 C 5.569534 7.799446 2.454856 5.389543 6.791081 21 C 6.456257 8.713638 3.724397 4.831520 7.641277 22 C 7.168996 9.423189 4.867728 3.508991 8.243058 23 C 7.100827 9.303284 5.075133 2.592301 8.073210 24 C 6.302521 8.450094 4.238818 3.509436 7.269127 25 C 5.486478 7.659411 2.858236 4.832346 6.587803 26 C 3.959626 4.231514 4.394710 11.254137 4.543524 27 C 4.289042 4.257691 5.157693 11.404001 4.594878 28 C 5.353860 4.782531 6.512633 12.713150 5.406157 29 C 6.054563 5.257293 7.186386 13.811068 6.099036 30 C 5.826262 5.231708 6.663279 13.696181 6.059648 31 C 4.848689 4.738751 5.331457 12.483467 5.332412 32 H 2.100572 2.150610 6.330388 9.538906 1.081648 33 H 3.230984 2.150299 6.102713 12.178275 3.146632 34 H 3.239358 4.986399 1.873634 8.084748 4.352697 35 H 5.084335 6.086396 3.317776 10.925055 6.119331 36 H 6.856156 8.890906 3.348953 7.721971 8.165995 37 H 6.818416 9.037477 4.065944 5.637458 8.033585 38 H 7.989320 10.229622 5.828169 3.489828 9.034564 39 H 6.575406 8.599298 4.881094 3.491046 7.413890 40 H 5.105331 7.156167 2.511318 5.648467 6.174061 41 H 4.074585 4.326779 4.903108 10.588663 4.388511 42 H 6.991916 5.963146 8.262729 14.809052 6.906855 43 H 6.631305 5.922543 7.425800 14.614669 6.844064 44 H 3.262280 3.968157 4.053135 10.891618 4.125010 45 H 2.526139 4.200784 2.744772 9.134472 3.761670 46 H 5.590172 6.851038 2.959533 9.580970 6.574126 47 H 6.616997 7.836557 3.473138 10.541927 7.684213 48 H 6.029484 6.810234 4.157809 11.271602 6.880567 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323882 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810782 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953082 2.505770 1.501871 2.481056 17 C 7.162055 4.732508 4.781470 3.914705 4.691979 18 C 6.617664 4.331331 4.226765 3.662041 4.345549 19 C 10.276568 8.882833 8.851084 8.889264 9.228548 20 C 7.318151 5.298787 5.225767 4.916220 5.464050 21 C 8.292591 6.322798 6.462323 6.129747 6.764066 22 C 9.163268 7.398772 7.523045 7.323998 7.872313 23 C 9.165347 7.597204 7.555395 7.514813 7.903345 24 C 8.293559 6.771878 6.533118 6.569728 6.831554 25 C 7.327761 5.581742 5.284430 5.209910 5.523930 26 C 3.187209 2.502791 1.520213 2.534747 3.001527 27 C 3.555852 3.558567 2.529320 3.631780 3.688247 28 C 4.184577 4.691412 3.804238 4.784251 4.697958 29 C 4.495118 5.048624 4.346950 5.135720 5.138527 30 C 4.203081 4.366668 3.844396 4.425731 4.666687 31 C 3.554322 3.092159 2.557096 3.118721 3.625422 32 H 3.131094 4.453658 5.157683 6.595072 7.551898 33 H 1.080665 2.847931 3.525231 4.801865 5.820932 34 H 4.360265 2.662463 1.921359 2.473356 3.050394 35 H 4.864633 2.745433 2.170177 1.093068 2.158276 36 H 8.080594 5.685870 5.840309 4.953289 5.697771 37 H 8.532673 6.468058 6.753803 6.299240 7.052735 38 H 9.994894 8.253515 8.483009 8.258008 8.858137 39 H 8.549740 7.241466 6.880622 7.045290 7.165104 40 H 6.793940 5.116286 4.578747 4.582249 4.736430 41 H 3.860263 3.802173 2.722792 3.875181 3.838263 42 H 5.319206 6.093755 5.431267 6.189508 6.109920 43 H 4.867444 5.049419 4.694512 5.099546 5.380120 44 H 2.728891 1.090528 2.193459 2.812006 4.226499 45 H 3.310098 1.091126 2.181744 2.752675 4.187708 46 H 5.986651 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716843 1.403169 22 C 5.971915 4.410206 3.771789 2.451260 2.424102 23 C 6.314545 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202887 6.705507 27 C 4.868909 7.214645 6.516518 10.420478 7.309295 28 C 6.129234 8.515844 7.875813 11.752682 8.693909 29 C 6.577102 8.976994 8.524247 12.810471 9.495459 30 C 5.864676 8.201588 7.933836 12.642360 9.045035 31 C 4.513857 6.829843 6.574512 11.406907 7.713147 32 H 6.755924 7.922115 7.025825 8.792052 7.098687 33 H 5.677230 7.564812 7.155649 11.189724 8.006909 34 H 2.414118 4.133193 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746919 2.727942 4.584454 2.163160 38 H 6.862470 5.077763 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026800 2.681295 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648545 6.840816 42 H 7.644917 10.048518 9.604234 13.825682 10.568112 43 H 6.509879 8.765171 8.638858 13.542564 9.826035 44 H 3.360274 5.081047 4.953767 9.799819 6.063674 45 H 2.558332 3.871803 3.485471 8.044572 4.414997 46 H 2.756292 4.798086 4.169254 8.518665 5.050782 47 H 2.703063 4.532833 4.421247 9.433388 5.597161 48 H 3.435157 5.726933 5.397136 10.189872 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968319 9.000100 8.949856 7.850087 6.650117 27 C 8.627755 9.521525 9.269804 8.058635 6.990206 28 C 10.014054 10.905868 10.628788 9.396874 8.355499 29 C 10.780574 11.773515 11.623185 10.445099 9.320353 30 C 10.267470 11.363730 11.377371 10.291973 9.074163 31 C 8.911811 10.034685 10.111073 9.076990 7.824278 32 H 7.857753 8.288993 8.012298 7.262499 6.775587 33 H 9.011319 9.968473 10.027289 9.136142 8.088004 34 H 5.030854 5.921357 5.768619 4.661691 3.471561 35 H 6.797869 8.064045 8.383722 7.524545 6.151345 36 H 2.940017 4.261491 5.278811 5.290277 4.290414 37 H 1.085446 2.135551 3.391005 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175356 8.952806 8.569355 7.307108 6.342387 42 H 11.859164 12.839660 12.659856 11.461976 10.360765 43 H 11.003048 12.152183 12.248667 11.208360 9.956994 44 H 7.009284 8.164476 8.485030 7.726631 6.497984 45 H 5.333822 6.431478 6.739755 6.042061 4.861267 46 H 6.415248 7.394215 7.256330 6.089874 4.862526 47 H 6.811407 7.960728 8.092715 7.110437 5.798619 48 H 7.818391 8.910810 8.889419 7.764968 6.488757 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510043 5.415707 6.192616 6.978584 7.052532 33 H 3.027596 3.504084 3.871750 3.856787 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008918 5.062018 4.101705 36 H 7.271860 8.290301 9.587221 10.018907 9.199187 37 H 8.272509 9.073962 10.447298 11.099700 10.461643 38 H 9.975716 10.540558 11.925871 12.764773 12.310685 39 H 8.076075 8.098258 9.380639 10.521386 10.511070 40 H 5.840831 6.068428 7.411611 8.423076 8.265737 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906599 4.958905 4.029715 45 H 3.453155 4.465324 5.684107 6.108457 5.413438 46 H 3.330103 3.685629 4.786429 5.491664 5.258168 47 H 4.009353 4.749057 5.679858 6.002815 5.434000 48 H 2.665141 3.207538 3.967088 4.283919 3.886527 31 32 33 34 35 31 C 0.000000 32 H 6.367523 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980525 4.932069 0.000000 35 H 2.821925 7.100082 4.716079 3.479358 0.000000 36 H 7.828976 8.726819 8.489375 5.173017 5.219205 37 H 9.082151 8.318467 9.186227 5.559783 6.815248 38 H 10.966877 9.037735 10.805007 6.943640 8.936749 39 H 9.374888 7.315561 9.416656 4.961790 8.060791 40 H 7.074117 6.428874 7.512050 2.703574 5.604222 41 H 3.371227 5.059715 4.087930 3.175956 4.531262 42 H 3.392060 7.736291 4.618901 6.934167 6.071241 43 H 2.137743 7.857273 3.943010 6.552919 4.572524 44 H 2.796419 5.163136 2.685937 3.641472 2.566123 45 H 4.096026 4.612434 3.793751 2.552436 3.055006 46 H 4.260369 7.308496 6.156616 2.616860 3.063773 47 H 4.433685 8.528815 6.746333 3.864070 2.517577 48 H 3.080084 7.765536 5.621134 3.718300 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324864 0.000000 38 H 4.727032 2.462671 0.000000 39 H 6.304077 4.963808 4.307660 0.000000 40 H 4.757207 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732888 9.992859 7.244891 5.378711 42 H 11.087039 12.184226 13.835390 11.496059 9.443877 43 H 9.714280 11.113986 13.068411 11.479261 9.188692 44 H 5.967058 7.011953 8.965525 8.253115 6.074400 45 H 4.770651 5.427642 7.243613 6.626991 4.574439 46 H 5.814307 6.861337 8.425341 6.309389 3.968387 47 H 5.432828 7.012112 8.900822 7.515797 5.117388 48 H 6.732151 8.111851 9.907824 8.018698 5.635108 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955473 4.508710 0.000000 45 H 4.539960 7.164073 6.067121 1.773242 0.000000 46 H 3.523943 6.455647 6.093236 4.759041 4.400001 47 H 4.917063 6.926135 6.014923 4.912516 4.844431 48 H 3.562902 5.188872 4.586884 4.420660 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737623 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969538215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425504024 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000013 -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 2560. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1095 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 2837 2430. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000160 -0.000003063 -0.000001837 2 9 -0.000000506 -0.000001541 -0.000000993 3 9 0.000002197 0.000002694 0.000001278 4 8 0.000000628 0.000000881 0.000000179 5 7 -0.000002232 0.000000749 0.000000762 6 7 -0.000002031 0.000001269 0.000001328 7 7 -0.000002744 0.000002017 0.000001853 8 7 0.000000369 -0.000000942 -0.000000703 9 7 0.000000050 0.000001896 0.000001144 10 6 -0.000002767 0.000002488 0.000002063 11 6 -0.000002336 0.000001244 0.000001385 12 6 -0.000001443 -0.000000516 0.000000005 13 6 0.000000216 -0.000000088 -0.000000115 14 6 0.000000738 -0.000001333 -0.000000935 15 6 0.000002302 -0.000001019 -0.000001068 16 6 0.000000313 -0.000001664 -0.000001205 17 6 -0.000000465 -0.000002546 -0.000001643 18 6 -0.000000023 -0.000001404 -0.000000773 19 6 0.000000163 0.000001307 0.000000883 20 6 0.000000010 -0.000000719 -0.000000390 21 6 -0.000000739 -0.000001080 -0.000000647 22 6 -0.000000571 -0.000000517 -0.000000196 23 6 -0.000000037 0.000000656 0.000000450 24 6 0.000000765 0.000001042 0.000000529 25 6 0.000000768 0.000000341 0.000000075 26 6 0.000000557 0.000000207 0.000000115 27 6 0.000001309 0.000001277 0.000000522 28 6 0.000001299 0.000001682 0.000000881 29 6 0.000001189 0.000000923 0.000000354 30 6 0.000000555 -0.000000181 -0.000000225 31 6 0.000000046 -0.000000406 -0.000000368 32 1 -0.000003021 0.000003037 0.000002495 33 1 -0.000002293 0.000000738 0.000000921 34 1 0.000000572 0.000000372 0.000000292 35 1 0.000000339 -0.000001976 -0.000001329 36 1 -0.000000644 -0.000003194 -0.000001912 37 1 -0.000001311 -0.000001929 -0.000000999 38 1 -0.000001252 -0.000000755 -0.000000249 39 1 0.000001352 0.000001875 0.000000953 40 1 0.000001308 0.000000695 0.000000148 41 1 0.000001465 0.000001871 0.000000940 42 1 0.000001374 0.000001221 0.000000550 43 1 0.000000162 -0.000000755 -0.000000506 44 1 -0.000001835 -0.000001018 -0.000000326 45 1 -0.000001701 -0.000000580 -0.000000011 46 1 0.000002727 -0.000000414 -0.000000796 47 1 0.000002727 -0.000001925 -0.000001764 48 1 0.000002609 -0.000000916 -0.000001115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003194 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000051 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -2.00D-11 DEPred=-1.23D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-4.02838436D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976478D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 -0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10825 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 -0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 -0.00000 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D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.282523D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983393 6.705351 2 9 0 -2.015820 10.796386 2.824369 3 9 0 2.461922 9.478501 0.052751 4 8 0 1.049063 8.394232 4.505522 5 7 0 1.083581 11.158343 5.096596 6 7 0 2.107079 10.873410 5.928114 7 7 0 2.704419 12.485607 4.456995 8 7 0 -0.529294 7.361546 6.476198 9 7 0 3.815243 4.266424 11.913515 10 6 0 3.051368 11.696196 5.506311 11 6 0 1.457776 12.111898 4.225239 12 6 0 -0.144641 10.403713 5.144058 13 6 0 -0.084435 9.167517 4.203926 14 6 0 -1.387741 8.321467 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799366 17 6 0 -2.201485 7.296354 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738412 11.211702 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089772 6.418182 10.052230 22 6 0 0.857431 5.854169 10.892029 23 6 0 2.034938 5.317649 10.349718 24 6 0 2.252407 5.352669 8.964998 25 6 0 1.295650 5.915979 8.134338 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202558 9.324516 2.032185 28 6 0 1.349020 9.801978 0.737676 29 6 0 0.392157 10.601097 0.127937 30 6 0 -0.751291 10.927087 0.851524 31 6 0 -0.895472 10.448476 2.144773 32 1 0 4.023670 11.731608 5.978896 33 1 0 0.798727 12.498506 3.461024 34 1 0 0.851650 7.943409 5.351502 35 1 0 -2.242823 8.955945 4.124740 36 1 0 -2.739597 7.103868 8.978926 37 1 0 -0.985774 6.852613 10.484251 38 1 0 0.697625 5.833809 11.965115 39 1 0 3.164661 4.936639 8.549746 40 1 0 1.455237 5.938321 7.061680 41 1 0 1.971927 8.707471 2.479592 42 1 0 0.541106 10.957480 -0.885612 43 1 0 -1.532113 11.548535 0.425907 44 1 0 -0.974364 11.057406 4.872955 45 1 0 -0.277739 10.078346 6.177004 46 1 0 -0.497669 6.482883 3.650289 47 1 0 -2.273076 6.493707 3.600656 48 1 0 -1.346258 7.412245 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413712 3.860092 5.492000 2.826812 0.000000 6 N 5.915558 5.161149 6.049098 3.047867 1.349132 7 N 7.603649 5.272532 5.338432 4.413832 2.190396 8 N 2.553814 5.229124 7.395237 2.727859 4.349751 9 N 9.344982 12.619599 13.025934 8.920141 10.071292 10 C 7.196434 5.803349 5.916666 3.989207 2.080706 11 C 6.559592 3.969745 5.035151 3.750553 1.344824 12 C 4.052613 3.006070 5.794099 2.422946 1.442306 13 C 4.016749 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900286 2.441551 3.831519 15 C 3.744745 3.803337 5.649029 2.946297 5.024929 16 C 1.735412 4.199873 7.172932 2.922787 4.249579 17 C 1.715008 6.301592 9.520812 4.941143 5.873333 18 C 2.541795 6.309951 8.755333 4.027016 5.291366 19 C 8.184294 11.505244 12.136646 7.887247 9.074481 20 C 3.980050 7.583434 9.425495 4.684663 5.985499 21 C 4.700578 8.667197 10.764119 5.997306 6.957312 22 C 6.075185 9.887782 11.541236 6.875763 7.859546 23 C 6.759742 10.151654 11.114069 6.677719 7.912906 24 C 6.290350 9.249819 9.823163 5.530467 7.073651 25 C 4.973047 7.935992 8.908636 4.401232 6.062609 26 C 5.254620 2.376096 3.627787 2.357450 2.959180 27 C 6.423534 3.626557 2.351142 2.646958 3.573191 28 C 7.602387 4.082313 1.346221 4.033409 4.572785 29 C 7.848043 3.620391 2.355802 4.946214 5.047391 30 C 6.926012 2.346963 3.614024 4.796700 4.630429 31 C 5.593400 1.355755 4.073021 3.684327 3.624061 32 H 7.990449 6.877581 6.529529 4.707143 3.122693 33 H 6.731194 3.350256 4.847986 4.242488 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233352 35 H 2.858691 2.264888 6.244100 3.361105 4.106096 36 H 2.451175 7.213676 10.600532 6.002527 6.791756 37 H 4.426989 8.676874 11.295933 6.500950 7.200582 38 H 6.776864 10.749102 12.581770 7.894606 8.699206 39 H 7.115727 9.692985 9.660293 5.725946 7.413821 40 H 4.911152 7.321464 7.916525 3.567971 5.590019 41 H 6.561848 4.514926 2.593094 2.248153 3.693865 42 H 8.886863 4.508634 2.599507 5.991042 6.010111 43 H 7.367734 2.559750 4.514045 5.766746 5.367443 44 H 4.110073 2.312891 6.126612 3.364782 2.072521 45 H 3.472011 3.844043 6.735876 2.718546 2.046183 46 H 4.221930 4.646852 5.538518 2.603279 5.143159 47 H 3.518574 4.379709 6.626977 3.932860 5.938334 48 H 4.645936 3.475776 4.927483 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425387 6.386712 0.000000 9 N 9.077176 11.152964 7.617034 0.000000 10 C 1.321581 1.358163 5.705350 9.840594 0.000000 11 C 2.203458 1.321926 5.619707 11.234710 2.086501 12 C 2.430144 3.594924 3.343252 9.958542 3.466441 13 C 3.268888 4.341828 2.936435 9.933074 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690470 15 C 5.704050 6.832742 3.156641 10.327851 6.706618 16 C 4.708198 6.396356 1.304223 8.880047 5.965774 17 C 5.992454 7.999200 2.304994 7.760226 7.312934 18 C 5.202796 7.317347 1.376159 6.856218 6.506625 19 C 8.147487 10.283117 6.471358 1.163318 8.997970 20 C 5.569566 7.799480 2.454855 5.389542 6.791123 21 C 6.456279 8.713656 3.724395 4.831521 7.641306 22 C 7.169021 9.423217 4.867727 3.508992 8.243094 23 C 7.100864 9.303333 5.075132 2.592301 8.073263 24 C 6.302568 8.450161 4.238818 3.509436 7.269195 25 C 5.486526 7.659471 2.858236 4.832346 6.587866 26 C 3.959597 4.231499 4.394711 11.254135 4.543497 27 C 4.288998 4.257674 5.157694 11.403995 4.594836 28 C 5.353809 4.782499 6.512634 12.713143 5.406101 29 C 6.054516 5.257250 7.186388 13.811063 6.098980 30 C 5.826228 5.231667 6.663281 13.696179 6.059603 31 C 4.848665 4.738722 5.331459 12.483466 5.332381 32 H 2.100572 2.150609 6.330421 9.538979 1.081648 33 H 3.230984 2.150299 6.102727 12.178307 3.146632 34 H 3.239366 4.986427 1.873636 8.084746 4.352716 35 H 5.084337 6.086388 3.317776 10.925054 6.119328 36 H 6.856178 8.890911 3.348953 7.721970 8.166016 37 H 6.818426 9.037476 4.065942 5.637459 8.033598 38 H 7.989338 10.229639 5.828167 3.489829 9.034591 39 H 6.575461 8.599381 4.881095 3.491045 7.413970 40 H 5.105387 7.156241 2.511319 5.648467 6.174134 41 H 4.074539 4.326774 4.903109 10.588656 4.388474 42 H 6.991867 5.963098 8.262732 14.809047 6.906793 43 H 6.631274 5.922498 7.425802 14.614668 6.844020 44 H 3.262285 3.968152 4.053129 10.891615 4.125010 45 H 2.526149 4.200786 2.744777 9.134468 3.761677 46 H 5.590164 6.851047 2.959529 9.580961 6.574125 47 H 6.616995 7.836558 3.473134 10.541919 7.684212 48 H 6.029469 6.810228 4.157806 11.271595 6.880553 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741923 2.545060 1.562886 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953081 2.505770 1.501871 2.481056 17 C 7.162050 4.732499 4.781467 3.914705 4.691984 18 C 6.617675 4.331328 4.226763 3.662040 4.345549 19 C 10.276603 8.882834 8.851083 8.889262 9.228542 20 C 7.318171 5.298785 5.225766 4.916220 5.464048 21 C 8.292594 6.322786 6.462315 6.129744 6.764066 22 C 9.163279 7.398762 7.523039 7.323995 7.872312 23 C 9.165379 7.597204 7.555394 7.514811 7.903340 24 C 8.293608 6.771889 6.533123 6.569727 6.831546 25 C 7.327806 5.581753 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555858 3.558562 2.529320 3.631784 3.688254 28 C 4.184573 4.691408 3.804238 4.784255 4.697966 29 C 4.495103 5.048621 4.346950 5.135725 5.138535 30 C 4.203060 4.366668 3.844397 4.425734 4.666691 31 C 3.554305 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453659 5.157674 6.595073 7.551891 33 H 1.080665 2.847929 3.525247 4.801867 5.820944 34 H 4.360293 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080585 5.685860 5.840305 4.953290 5.697778 37 H 8.532658 6.468036 6.753790 6.299237 7.052738 38 H 9.994894 8.253500 8.482999 8.258005 8.858137 39 H 8.549805 7.241484 6.880632 7.045290 7.165092 40 H 6.794001 5.116308 4.578760 4.582250 4.736418 41 H 3.860279 3.802167 2.722791 3.875185 3.838271 42 H 5.319188 6.093752 5.431267 6.189513 6.109928 43 H 4.867416 5.049420 4.694513 5.099549 5.380123 44 H 2.728882 1.090528 2.193458 2.811999 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986664 4.210568 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451290 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420473 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976995 8.524248 12.810468 9.495459 30 C 5.864678 8.201588 7.933837 12.642358 9.045035 31 C 4.513858 6.829842 6.574512 11.406907 7.713147 32 H 6.755943 7.922146 7.025864 8.792123 7.098739 33 H 5.677229 7.564795 7.155651 11.189753 8.006921 34 H 2.414120 4.133192 3.109912 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824490 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882378 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648539 6.840813 42 H 7.644920 10.048520 9.604235 13.825678 10.568111 43 H 6.509881 8.765171 8.638859 13.542563 9.826035 44 H 3.360263 5.081027 4.953755 9.799815 6.063665 45 H 2.558338 3.871799 3.485469 8.044568 4.414994 46 H 2.756293 4.798091 4.169255 8.518657 5.050779 47 H 2.703064 4.532842 4.421249 9.433381 5.597160 48 H 3.435157 5.726937 5.397136 10.189866 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850091 6.650122 27 C 8.627746 9.521516 9.269800 8.058638 6.990212 28 C 10.014046 10.905859 10.628784 9.396877 8.355504 29 C 10.780566 11.773508 11.623182 10.445103 9.320358 30 C 10.267464 11.363724 11.377370 10.291977 9.074169 31 C 8.911806 10.034680 10.111073 9.076996 7.824284 32 H 7.857795 8.289043 8.012366 7.262578 6.775660 33 H 9.011313 9.968476 10.027314 9.136186 8.088044 34 H 5.030848 5.921351 5.768617 4.661696 3.471567 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175346 8.952795 8.569349 7.307110 6.342391 42 H 11.859157 12.839652 12.659852 11.461979 10.360770 43 H 11.003043 12.152179 12.248666 11.208364 9.956999 44 H 7.009264 8.164460 8.485024 7.726635 6.497988 45 H 5.333808 6.431466 6.739752 6.042067 4.861276 46 H 6.415248 7.394213 7.256323 6.089863 4.862517 47 H 6.811412 7.960729 8.092709 7.110424 5.798607 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431578 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510009 5.415653 6.192545 6.978515 7.052478 33 H 3.027617 3.504122 3.871783 3.856803 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062023 4.101708 36 H 7.271858 8.290300 9.587221 10.018907 9.199187 37 H 8.272496 9.073948 10.447285 11.099688 10.461633 38 H 9.975706 10.540545 11.925858 12.764761 12.310676 39 H 8.076084 8.098266 9.380646 10.521394 10.511078 40 H 5.840844 6.068441 7.411623 8.423087 8.265747 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958911 4.029722 45 H 3.453155 4.465318 5.684101 6.108456 5.413441 46 H 3.330104 3.685636 4.786436 5.491670 5.258170 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207546 3.967098 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367486 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980540 4.932101 0.000000 35 H 2.821927 7.100080 4.716067 3.479359 0.000000 36 H 7.828975 8.726852 8.489353 5.173016 5.219205 37 H 9.082140 8.318494 9.186200 5.559773 6.815245 38 H 10.966869 9.037778 10.804998 6.943631 8.936747 39 H 9.374897 7.315653 9.416718 4.961799 8.060793 40 H 7.074128 6.428953 7.512107 2.703590 5.604223 41 H 3.371227 5.059663 4.087976 3.175953 4.531265 42 H 3.392061 7.736213 4.618914 6.934166 6.071246 43 H 2.137743 7.857222 3.942993 6.552919 4.572527 44 H 2.796426 5.163139 2.685921 3.641471 2.566116 45 H 4.096031 4.612444 3.793745 2.552436 3.055017 46 H 4.260370 7.308491 6.156638 2.616855 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765517 5.621147 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727035 2.462672 0.000000 39 H 6.304073 4.963808 4.307660 0.000000 40 H 4.757202 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732873 9.992844 7.244899 5.378725 42 H 11.087040 12.184214 13.835378 11.496066 9.443888 43 H 9.714280 11.113976 13.068403 11.479269 9.188702 44 H 5.967035 7.011923 8.965503 8.253127 6.074414 45 H 4.770644 5.427619 7.243595 6.627004 4.574458 46 H 5.814314 6.861341 8.425341 6.309375 3.968372 47 H 5.432839 7.012122 8.900827 7.515779 5.117368 48 H 6.732157 8.111853 9.907823 8.018688 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523951 6.455654 6.093238 4.759035 4.400002 47 H 4.917071 6.926145 6.014927 4.912509 4.844438 48 H 3.562911 5.188882 4.586887 4.420656 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970437418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426402816 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000013 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 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2771 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3335 927. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000235 -0.000003007 -0.000001940 2 9 -0.000000488 -0.000001573 -0.000000805 3 9 0.000002052 0.000002707 0.000001364 4 8 0.000000648 0.000000635 0.000000541 5 7 -0.000001939 0.000000543 0.000000973 6 7 -0.000002437 0.000001554 0.000001408 7 7 -0.000002816 0.000002232 0.000002198 8 7 0.000000560 -0.000000870 -0.000000652 9 7 0.000000142 0.000001871 0.000001227 10 6 -0.000002631 0.000002259 0.000001760 11 6 -0.000002312 0.000001155 0.000000996 12 6 -0.000001431 -0.000000206 0.000000088 13 6 0.000000071 -0.000000220 -0.000000104 14 6 0.000000790 -0.000001242 -0.000001001 15 6 0.000002300 -0.000001216 -0.000001262 16 6 0.000000358 -0.000001562 -0.000001047 17 6 -0.000000316 -0.000002598 -0.000001535 18 6 -0.000000026 -0.000001428 -0.000000996 19 6 0.000000012 0.000001325 0.000000794 20 6 0.000000023 -0.000000721 -0.000000524 21 6 -0.000000699 -0.000001152 -0.000000485 22 6 -0.000000824 -0.000000386 -0.000000129 23 6 0.000000167 0.000000599 0.000000343 24 6 0.000000802 0.000001044 0.000000509 25 6 0.000000768 0.000000391 0.000000088 26 6 0.000000463 0.000000225 -0.000000035 27 6 0.000001099 0.000001323 0.000000656 28 6 0.000001672 0.000001606 0.000000633 29 6 0.000001081 0.000000937 0.000000417 30 6 0.000000407 -0.000000141 -0.000000177 31 6 0.000000265 -0.000000552 -0.000000354 32 1 -0.000003025 0.000003022 0.000002567 33 1 -0.000002312 0.000000719 0.000000875 34 1 0.000000517 0.000000540 0.000000089 35 1 0.000000377 -0.000001941 -0.000001333 36 1 -0.000000759 -0.000003177 -0.000001917 37 1 -0.000001313 -0.000001966 -0.000000996 38 1 -0.000001264 -0.000000775 -0.000000242 39 1 0.000001363 0.000001893 0.000000931 40 1 0.000001326 0.000000672 0.000000204 41 1 0.000001466 0.000001888 0.000000907 42 1 0.000001402 0.000001229 0.000000484 43 1 0.000000188 -0.000000746 -0.000000519 44 1 -0.000001823 -0.000000999 -0.000000268 45 1 -0.000001715 -0.000000701 -0.000000120 46 1 0.000002704 -0.000000399 -0.000000782 47 1 0.000002738 -0.000001875 -0.000001743 48 1 0.000002603 -0.000000915 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003177 RMS 0.000001353 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 0.000000047 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= -4.09D-11 DEPred=-1.28D-11 R= 3.19D+00 Trust test= 3.19D+00 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.80298126D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976505D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -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=-7.260348D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995621 7.983386 6.705346 2 9 0 -2.015821 10.796392 2.824373 3 9 0 2.461904 9.478491 0.052736 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083587 11.158336 5.096602 6 7 0 2.107067 10.873407 5.928143 7 7 0 2.704446 12.485582 4.457016 8 7 0 -0.529292 7.361552 6.476196 9 7 0 3.815248 4.266439 11.913518 10 6 0 3.051370 11.696181 5.506347 11 6 0 1.457805 12.111878 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387742 8.321470 4.371862 15 6 0 -1.376300 7.099208 3.446650 16 6 0 -1.519538 7.873713 5.799363 17 6 0 -2.201485 7.296348 8.061288 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016503 4.738425 11.211703 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089777 6.418174 10.052226 22 6 0 0.857426 5.854163 10.892027 23 6 0 2.034943 5.317659 10.349718 24 6 0 2.252419 5.352691 8.964999 25 6 0 1.295660 5.915998 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202549 9.324513 2.032176 28 6 0 1.349007 9.801973 0.737665 29 6 0 0.392143 10.601093 0.127930 30 6 0 -0.751300 10.927088 0.851522 31 6 0 -0.895476 10.448479 2.144772 32 1 0 4.023663 11.731592 5.978951 33 1 0 0.798772 12.498481 3.461009 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242824 8.955949 4.124739 36 1 0 -2.739599 7.103858 8.978920 37 1 0 -0.985786 6.852592 10.484246 38 1 0 0.697615 5.833794 11.965112 39 1 0 3.164679 4.936673 8.549748 40 1 0 1.455253 5.938349 7.061681 41 1 0 1.971918 8.707466 2.479580 42 1 0 0.541089 10.957474 -0.885620 43 1 0 -1.532122 11.548538 0.425907 44 1 0 -0.974358 11.057415 4.872947 45 1 0 -0.277747 10.078349 6.176999 46 1 0 -0.497673 6.482885 3.650285 47 1 0 -2.273080 6.493711 3.600654 48 1 0 -1.346262 7.412248 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622499 4.241475 4.795728 0.000000 5 N 5.413714 3.860098 5.492015 2.826805 0.000000 6 N 5.915547 5.161156 6.049142 3.047873 1.349132 7 N 7.603652 5.272552 5.338456 4.413816 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349739 9 N 9.344982 12.619596 13.025942 8.920143 10.071274 10 C 7.196426 5.803363 5.916714 3.989203 2.080706 11 C 6.559601 3.969762 5.035151 3.750533 1.344824 12 C 4.052619 3.006065 5.794104 2.422946 1.442306 13 C 4.016751 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744740 3.803339 5.649022 2.946299 5.024929 16 C 1.735412 4.199871 7.172930 2.922786 4.249574 17 C 1.715008 6.301592 9.520812 4.941144 5.873331 18 C 2.541795 6.309949 8.755334 4.027016 5.291357 19 C 8.184294 11.505240 12.136653 7.887248 9.074463 20 C 3.980050 7.583431 9.425497 4.684663 5.985486 21 C 4.700577 8.667197 10.764127 5.997311 6.957308 22 C 6.075184 9.887781 11.541245 6.875767 7.859538 23 C 6.759743 10.151651 11.114075 6.677720 7.912889 24 C 6.290351 9.249813 9.823164 5.530463 7.073625 25 C 4.973048 7.935986 8.908635 4.401227 6.062584 26 C 5.254620 2.376095 3.627787 2.357451 2.959188 27 C 6.423533 3.626557 2.351142 2.646960 3.573202 28 C 7.602385 4.082314 1.346221 4.033412 4.572800 29 C 7.848040 3.620392 2.355802 4.946215 5.047407 30 C 6.926010 2.346963 3.614025 4.796701 4.630443 31 C 5.593400 1.355755 4.073021 3.684327 3.624071 32 H 7.990435 6.877596 6.529593 4.707144 3.122692 33 H 6.731213 3.350275 4.847955 4.242461 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233340 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213675 10.600532 6.002528 6.791755 37 H 4.426988 8.676877 11.295943 6.500958 7.200587 38 H 6.776863 10.749103 12.581782 7.894612 8.699204 39 H 7.115728 9.692977 9.660291 5.725938 7.413788 40 H 4.911154 7.321456 7.916518 3.567959 5.589985 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886860 4.508634 2.599507 5.991044 6.010128 43 H 7.367733 2.559751 4.514045 5.766747 5.367457 44 H 4.110090 2.312884 6.126609 3.364782 2.072522 45 H 3.472010 3.844032 6.735883 2.718548 2.046182 46 H 4.221925 4.646854 5.538512 2.603281 5.143157 47 H 3.518566 4.379710 6.626968 3.932861 5.938333 48 H 4.645932 3.475779 4.927473 3.337081 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425368 6.386692 0.000000 9 N 9.077148 11.152920 7.617035 0.000000 10 C 1.321581 1.358163 5.705327 9.840550 0.000000 11 C 2.203459 1.321926 5.619693 11.234681 2.086501 12 C 2.430143 3.594925 3.343250 9.958541 3.466440 13 C 3.268896 4.341827 2.936433 9.933075 4.233641 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704055 6.832741 3.156644 10.327856 6.706622 16 C 4.708186 6.396348 1.304223 8.880048 5.965762 17 C 5.992435 7.999193 2.304994 7.760226 7.312916 18 C 5.202774 7.317330 1.376160 6.856218 6.506601 19 C 8.147459 10.283075 6.471359 1.163318 8.997926 20 C 5.569540 7.799453 2.454855 5.389543 6.791090 21 C 6.456260 8.713639 3.724396 4.831521 7.641281 22 C 7.168999 9.423193 4.867728 3.508992 8.243064 23 C 7.100835 9.303295 5.075133 2.592301 8.073222 24 C 6.302533 8.450111 4.238818 3.509436 7.269145 25 C 5.486491 7.659426 2.858236 4.832346 6.587820 26 C 3.959619 4.231511 4.394710 11.254137 4.543518 27 C 4.289032 4.257688 5.157694 11.404000 4.594869 28 C 5.353848 4.782525 6.512634 12.713149 5.406144 29 C 6.054552 5.257283 7.186386 13.811067 6.099023 30 C 5.826254 5.231699 6.663279 13.696181 6.059638 31 C 4.848683 4.738745 5.331457 12.483466 5.332405 32 H 2.100572 2.150610 6.330395 9.538922 1.081648 33 H 3.230984 2.150300 6.102716 12.178282 3.146632 34 H 3.239360 4.986406 1.873634 8.084748 4.352701 35 H 5.084335 6.086394 3.317776 10.925054 6.119330 36 H 6.856159 8.890905 3.348953 7.721971 8.165998 37 H 6.818414 9.037472 4.065943 5.637458 8.033583 38 H 7.989321 10.229622 5.828168 3.489828 9.034566 39 H 6.575422 8.599320 4.881094 3.491046 7.413912 40 H 5.105347 7.156188 2.511319 5.648467 6.174081 41 H 4.074574 4.326778 4.903109 10.588662 4.388502 42 H 6.991904 5.963135 8.262730 14.809052 6.906840 43 H 6.631298 5.922533 7.425800 14.614669 6.844054 44 H 3.262282 3.968156 4.053133 10.891617 4.125010 45 H 2.526141 4.200785 2.744772 9.134471 3.761672 46 H 5.590170 6.851041 2.959532 9.580967 6.574126 47 H 6.616996 7.836558 3.473138 10.541925 7.684213 48 H 6.029480 6.810233 4.157808 11.271600 6.880564 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810784 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162052 4.732505 4.781469 3.914705 4.691981 18 C 6.617666 4.331329 4.226764 3.662041 4.345549 19 C 10.276576 8.882833 8.851084 8.889264 9.228546 20 C 7.318155 5.298786 5.225766 4.916220 5.464049 21 C 8.292589 6.322793 6.462320 6.129746 6.764066 22 C 9.163268 7.398768 7.523043 7.323997 7.872313 23 C 9.165354 7.597203 7.555395 7.514812 7.903344 24 C 8.293572 6.771881 6.533120 6.569728 6.831552 25 C 7.327773 5.581745 5.284432 5.209910 5.523928 26 C 3.187209 2.502791 1.520213 2.534748 3.001527 27 C 3.555854 3.558565 2.529320 3.631781 3.688249 28 C 4.184576 4.691411 3.804238 4.784252 4.697960 29 C 4.495115 5.048623 4.346950 5.135721 5.138530 30 C 4.203077 4.366668 3.844396 4.425732 4.666688 31 C 3.554318 3.092159 2.557097 3.118721 3.625422 32 H 3.131093 4.453658 5.157681 6.595072 7.551896 33 H 1.080665 2.847931 3.525235 4.801866 5.820936 34 H 4.360272 2.662464 1.921359 2.473356 3.050393 35 H 4.864632 2.745433 2.170177 1.093068 2.158276 36 H 8.080590 5.685866 5.840307 4.953290 5.697773 37 H 8.532665 6.468050 6.753798 6.299239 7.052736 38 H 9.994891 8.253509 8.483006 8.258007 8.858137 39 H 8.549758 7.241472 6.880626 7.045290 7.165100 40 H 6.793958 5.116294 4.578752 4.582249 4.736427 41 H 3.860267 3.802171 2.722792 3.875182 3.838265 42 H 5.319202 6.093754 5.431267 6.189509 6.109923 43 H 4.867438 5.049419 4.694512 5.099547 5.380121 44 H 2.728889 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986655 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451260 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715872 10.202886 6.705507 27 C 4.868909 7.214644 6.516518 10.420477 7.309295 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577103 8.976993 8.524247 12.810471 9.495459 30 C 5.864676 8.201587 7.933836 12.642359 9.045035 31 C 4.513857 6.829842 6.574511 11.406907 7.713146 32 H 6.755928 7.922120 7.025833 8.792068 7.098698 33 H 5.677230 7.564807 7.155649 11.189730 8.006912 34 H 2.414119 4.133192 3.109912 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163159 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110838 6.237091 9.648545 6.840816 42 H 7.644918 10.048518 9.604235 13.825682 10.568112 43 H 6.509879 8.765170 8.638858 13.542563 9.826034 44 H 3.360271 5.081041 4.953764 9.799818 6.063671 45 H 2.558333 3.871801 3.485469 8.044571 4.414995 46 H 2.756293 4.798087 4.169254 8.518662 5.050781 47 H 2.703064 4.532836 4.421248 9.433387 5.597161 48 H 3.435157 5.726935 5.397136 10.189870 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968317 9.000097 8.949855 7.850089 6.650119 27 C 8.627753 9.521523 9.269804 8.058637 6.990209 28 C 10.014052 10.905866 10.628788 9.396876 8.355502 29 C 10.780571 11.773513 11.623184 10.445101 9.320355 30 C 10.267467 11.363728 11.377371 10.291975 9.074165 31 C 8.911809 10.034683 10.111073 9.076992 7.824280 32 H 7.857759 8.289001 8.012313 7.262518 6.775605 33 H 9.011315 9.968472 10.027294 9.136154 8.088015 34 H 5.030852 5.921355 5.768618 4.661693 3.471563 35 H 6.797868 8.064044 8.383722 7.524546 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175354 8.952803 8.569354 7.307110 6.342390 42 H 11.859162 12.839658 12.659855 11.461978 10.360767 43 H 11.003046 12.152181 12.248666 11.208361 9.956996 44 H 7.009277 8.164471 8.485028 7.726633 6.497986 45 H 5.333817 6.431474 6.739754 6.042063 4.861270 46 H 6.415248 7.394214 7.256328 6.089871 4.862523 47 H 6.811409 7.960729 8.092714 7.110433 5.798616 48 H 7.818391 8.910810 8.889417 7.764966 6.488755 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510035 5.415695 6.192600 6.978568 7.052520 33 H 3.027602 3.504094 3.871758 3.856791 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271859 8.290301 9.587221 10.018906 9.199186 37 H 8.272504 9.073957 10.447294 11.099695 10.461639 38 H 9.975712 10.540555 11.925867 12.764769 12.310682 39 H 8.076078 8.098262 9.380643 10.521390 10.511073 40 H 5.840836 6.068433 7.411616 8.423081 8.265741 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906599 4.958905 4.029715 45 H 3.453155 4.465322 5.684106 6.108457 5.413438 46 H 3.330104 3.685632 4.786432 5.491666 5.258169 47 H 4.009353 4.749059 5.679860 6.002817 5.434001 48 H 2.665142 3.207540 3.967090 4.283921 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367515 0.000000 33 H 2.967401 4.162700 0.000000 34 H 4.428419 4.980528 4.932077 0.000000 35 H 2.821924 7.100081 4.716077 3.479358 0.000000 36 H 7.828975 8.726824 8.489368 5.173016 5.219205 37 H 9.082146 8.318468 9.186217 5.559780 6.815247 38 H 10.966874 9.037740 10.805002 6.943637 8.936749 39 H 9.374891 7.315585 9.416673 4.961793 8.060792 40 H 7.074121 6.428896 7.512066 2.703580 5.604222 41 H 3.371227 5.059703 4.087941 3.175956 4.531262 42 H 3.392060 7.736273 4.618905 6.934167 6.071241 43 H 2.137743 7.857262 3.943007 6.552919 4.572524 44 H 2.796420 5.163136 2.685933 3.641472 2.566122 45 H 4.096026 4.612437 3.793750 2.552436 3.055008 46 H 4.260370 7.308495 6.156622 2.616859 3.063773 47 H 4.433685 8.528814 6.746335 3.864069 2.517577 48 H 3.080084 7.765531 5.621138 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304076 4.963808 4.307661 0.000000 40 H 4.757205 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732883 9.992855 7.244895 5.378717 42 H 11.087038 12.184222 13.835386 11.496063 9.443882 43 H 9.714279 11.113981 13.068407 11.479264 9.188696 44 H 5.967051 7.011943 8.965518 8.253119 6.074405 45 H 4.770647 5.427634 7.243606 6.626996 4.574445 46 H 5.814309 6.861338 8.425341 6.309384 3.968382 47 H 5.432832 7.012115 8.900824 7.515792 5.117382 48 H 6.732153 8.111852 9.907824 8.018695 5.635105 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955474 4.508710 0.000000 45 H 4.539958 7.164072 6.067122 1.773242 0.000000 46 H 3.523946 6.455650 6.093237 4.759040 4.400001 47 H 4.917065 6.926138 6.014924 4.912514 4.844432 48 H 3.562904 5.188875 4.586885 4.420659 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970170390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426136087 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000009 -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 4.33D-15 for 2545. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2379 2205. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2545. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2199 1151. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000203 -0.000003039 -0.000001874 2 9 -0.000000513 -0.000001533 -0.000000983 3 9 0.000002182 0.000002693 0.000001284 4 8 0.000000614 0.000000873 0.000000227 5 7 -0.000002060 0.000000839 0.000000730 6 7 -0.000002123 0.000001295 0.000001345 7 7 -0.000002853 0.000002111 0.000001763 8 7 0.000000345 -0.000000936 -0.000000664 9 7 0.000000070 0.000001887 0.000001162 10 6 -0.000002759 0.000002340 0.000002150 11 6 -0.000002430 0.000001183 0.000001331 12 6 -0.000001415 -0.000000461 0.000000029 13 6 0.000000164 -0.000000104 -0.000000139 14 6 0.000000752 -0.000001308 -0.000000947 15 6 0.000002299 -0.000001053 -0.000001100 16 6 0.000000357 -0.000001671 -0.000001167 17 6 -0.000000399 -0.000002571 -0.000001622 18 6 0.000000033 -0.000001407 -0.000000828 19 6 0.000000134 0.000001314 0.000000864 20 6 0.000000009 -0.000000714 -0.000000438 21 6 -0.000000714 -0.000001101 -0.000000649 22 6 -0.000000607 -0.000000496 -0.000000178 23 6 -0.000000022 0.000000657 0.000000422 24 6 0.000000762 0.000001045 0.000000522 25 6 0.000000733 0.000000365 0.000000099 26 6 0.000000576 0.000000199 0.000000093 27 6 0.000001239 0.000001289 0.000000576 28 6 0.000001347 0.000001671 0.000000846 29 6 0.000001188 0.000000921 0.000000353 30 6 0.000000512 -0.000000169 -0.000000205 31 6 0.000000113 -0.000000450 -0.000000360 32 1 -0.000002970 0.000003045 0.000002526 33 1 -0.000002246 0.000000720 0.000000960 34 1 0.000000567 0.000000400 0.000000253 35 1 0.000000351 -0.000001985 -0.000001322 36 1 -0.000000681 -0.000003193 -0.000001898 37 1 -0.000001316 -0.000001937 -0.000000991 38 1 -0.000001250 -0.000000762 -0.000000252 39 1 0.000001357 0.000001878 0.000000953 40 1 0.000001316 0.000000688 0.000000167 41 1 0.000001464 0.000001874 0.000000933 42 1 0.000001377 0.000001222 0.000000539 43 1 0.000000163 -0.000000750 -0.000000513 44 1 -0.000001818 -0.000001027 -0.000000301 45 1 -0.000001698 -0.000000594 -0.000000040 46 1 0.000002720 -0.000000409 -0.000000795 47 1 0.000002726 -0.000001920 -0.000001761 48 1 0.000002607 -0.000000919 -0.000001105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003193 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000040 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= 2.05D-11 DEPred=-7.26D-12 R=-2.82D+00 Trust test=-2.82D+00 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.20453922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976484D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 -0.00000 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0.00000 0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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=-6.211101D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995619 7.983393 6.705350 2 9 0 -2.015820 10.796387 2.824369 3 9 0 2.461920 9.478500 0.052750 4 8 0 1.049063 8.394232 4.505522 5 7 0 1.083582 11.158343 5.096596 6 7 0 2.107078 10.873411 5.928116 7 7 0 2.704421 12.485606 4.456996 8 7 0 -0.529294 7.361546 6.476197 9 7 0 3.815243 4.266424 11.913516 10 6 0 3.051368 11.696196 5.506314 11 6 0 1.457778 12.111897 4.225239 12 6 0 -0.144641 10.403713 5.144057 13 6 0 -0.084434 9.167517 4.203926 14 6 0 -1.387741 8.321467 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201484 7.296354 8.061292 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738412 11.211702 20 6 0 0.111993 6.451373 8.664039 21 6 0 -0.089772 6.418182 10.052229 22 6 0 0.857431 5.854169 10.892029 23 6 0 2.034938 5.317650 10.349718 24 6 0 2.252407 5.352669 8.964998 25 6 0 1.295650 5.915980 8.134338 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202557 9.324516 2.032184 28 6 0 1.349019 9.801978 0.737675 29 6 0 0.392155 10.601096 0.127936 30 6 0 -0.751291 10.927087 0.851524 31 6 0 -0.895472 10.448476 2.144773 32 1 0 4.023669 11.731608 5.978900 33 1 0 0.798730 12.498504 3.461023 34 1 0 0.851650 7.943410 5.351502 35 1 0 -2.242823 8.955945 4.124740 36 1 0 -2.739597 7.103867 8.978926 37 1 0 -0.985774 6.852613 10.484251 38 1 0 0.697624 5.833809 11.965115 39 1 0 3.164662 4.936639 8.549746 40 1 0 1.455238 5.938321 7.061680 41 1 0 1.971926 8.707471 2.479591 42 1 0 0.541105 10.957479 -0.885612 43 1 0 -1.532114 11.548535 0.425907 44 1 0 -0.974364 11.057406 4.872955 45 1 0 -0.277739 10.078346 6.177003 46 1 0 -0.497669 6.482883 3.650289 47 1 0 -2.273076 6.493707 3.600655 48 1 0 -1.346257 7.412245 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892336 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413712 3.860093 5.492001 2.826812 0.000000 6 N 5.915557 5.161150 6.049101 3.047867 1.349132 7 N 7.603649 5.272533 5.338434 4.413831 2.190396 8 N 2.553814 5.229124 7.395237 2.727859 4.349750 9 N 9.344982 12.619599 13.025935 8.920142 10.071292 10 C 7.196433 5.803350 5.916670 3.989207 2.080706 11 C 6.559592 3.969746 5.035151 3.750551 1.344824 12 C 4.052612 3.006070 5.794100 2.422946 1.442306 13 C 4.016749 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744745 3.803338 5.649028 2.946297 5.024929 16 C 1.735412 4.199873 7.172932 2.922787 4.249579 17 C 1.715008 6.301592 9.520812 4.941143 5.873333 18 C 2.541795 6.309951 8.755333 4.027016 5.291365 19 C 8.184294 11.505244 12.136647 7.887248 9.074480 20 C 3.980050 7.583434 9.425495 4.684663 5.985499 21 C 4.700578 8.667196 10.764119 5.997306 6.957311 22 C 6.075185 9.887781 11.541237 6.875763 7.859545 23 C 6.759742 10.151654 11.114070 6.677720 7.912905 24 C 6.290350 9.249819 9.823164 5.530468 7.073651 25 C 4.973047 7.935992 8.908636 4.401232 6.062608 26 C 5.254619 2.376096 3.627787 2.357450 2.959180 27 C 6.423534 3.626557 2.351142 2.646958 3.573192 28 C 7.602387 4.082313 1.346221 4.033410 4.572786 29 C 7.848042 3.620391 2.355802 4.946214 5.047393 30 C 6.926011 2.346963 3.614024 4.796700 4.630430 31 C 5.593399 1.355755 4.073021 3.684327 3.624061 32 H 7.990448 6.877582 6.529534 4.707144 3.122693 33 H 6.731194 3.350257 4.847985 4.242487 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233352 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213676 10.600532 6.002527 6.791756 37 H 4.426989 8.676873 11.295933 6.500950 7.200581 38 H 6.776864 10.749102 12.581771 7.894606 8.699205 39 H 7.115727 9.692985 9.660294 5.725946 7.413821 40 H 4.911152 7.321464 7.916525 3.567971 5.590018 41 H 6.561847 4.514926 2.593094 2.248153 3.693866 42 H 8.886863 4.508634 2.599507 5.991042 6.010112 43 H 7.367734 2.559750 4.514045 5.766746 5.367444 44 H 4.110074 2.312891 6.126612 3.364782 2.072521 45 H 3.472010 3.844043 6.735876 2.718546 2.046183 46 H 4.221930 4.646853 5.538518 2.603279 5.143159 47 H 3.518574 4.379709 6.626976 3.932860 5.938334 48 H 4.645936 3.475777 4.927482 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425386 6.386711 0.000000 9 N 9.077175 11.152962 7.617035 0.000000 10 C 1.321581 1.358163 5.705348 9.840593 0.000000 11 C 2.203459 1.321926 5.619706 11.234709 2.086501 12 C 2.430144 3.594924 3.343252 9.958543 3.466440 13 C 3.268889 4.341828 2.936434 9.933075 4.233638 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704050 6.832742 3.156641 10.327851 6.706619 16 C 4.708197 6.396355 1.304223 8.880048 5.965773 17 C 5.992452 7.999199 2.304994 7.760226 7.312932 18 C 5.202794 7.317346 1.376159 6.856218 6.506624 19 C 8.147486 10.283115 6.471358 1.163318 8.997968 20 C 5.569565 7.799478 2.454855 5.389542 6.791121 21 C 6.456277 8.713655 3.724395 4.831521 7.641304 22 C 7.169019 9.423215 4.867727 3.508992 8.243092 23 C 7.100863 9.303332 5.075132 2.592301 8.073262 24 C 6.302568 8.450159 4.238818 3.509436 7.269193 25 C 5.486525 7.659469 2.858236 4.832346 6.587864 26 C 3.959599 4.231500 4.394711 11.254135 4.543498 27 C 4.289000 4.257676 5.157694 11.403997 4.594839 28 C 5.353812 4.782502 6.512634 12.713145 5.406105 29 C 6.054519 5.257253 7.186388 13.811064 6.098983 30 C 5.826230 5.231669 6.663281 13.696180 6.059605 31 C 4.848666 4.738724 5.331459 12.483466 5.332382 32 H 2.100572 2.150610 6.330420 9.538977 1.081648 33 H 3.230984 2.150299 6.102726 12.178306 3.146632 34 H 3.239366 4.986426 1.873636 8.084747 4.352715 35 H 5.084337 6.086388 3.317776 10.925054 6.119328 36 H 6.856176 8.890910 3.348953 7.721970 8.166014 37 H 6.818425 9.037475 4.065942 5.637459 8.033596 38 H 7.989337 10.229638 5.828167 3.489829 9.034589 39 H 6.575461 8.599380 4.881095 3.491045 7.413969 40 H 5.105386 7.156240 2.511319 5.648467 6.174133 41 H 4.074542 4.326775 4.903109 10.588657 4.388476 42 H 6.991869 5.963101 8.262731 14.809048 6.906797 43 H 6.631276 5.922500 7.425802 14.614668 6.844022 44 H 3.262285 3.968152 4.053129 10.891615 4.125010 45 H 2.526148 4.200786 2.744776 9.134468 3.761677 46 H 5.590165 6.851047 2.959529 9.580961 6.574126 47 H 6.616995 7.836558 3.473134 10.541919 7.684213 48 H 6.029470 6.810229 4.157806 11.271595 6.880554 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323890 1.554237 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810788 3.913814 2.553485 1.532994 0.000000 16 C 5.413363 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732499 4.781467 3.914705 4.691984 18 C 6.617674 4.331327 4.226763 3.662040 4.345549 19 C 10.276602 8.882834 8.851083 8.889262 9.228542 20 C 7.318170 5.298785 5.225766 4.916220 5.464048 21 C 8.292594 6.322786 6.462316 6.129744 6.764066 22 C 9.163278 7.398762 7.523039 7.323995 7.872312 23 C 9.165378 7.597204 7.555394 7.514811 7.903340 24 C 8.293607 6.771889 6.533123 6.569727 6.831546 25 C 7.327805 5.581753 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555858 3.558562 2.529320 3.631784 3.688253 28 C 4.184574 4.691408 3.804238 4.784255 4.697966 29 C 4.495104 5.048621 4.346950 5.135724 5.138535 30 C 4.203061 4.366668 3.844397 4.425734 4.666691 31 C 3.554306 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157675 6.595073 7.551892 33 H 1.080665 2.847929 3.525246 4.801867 5.820943 34 H 4.360292 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745435 2.170178 1.093068 2.158276 36 H 8.080585 5.685859 5.840305 4.953290 5.697777 37 H 8.532657 6.468036 6.753790 6.299237 7.052738 38 H 9.994894 8.253500 8.483000 8.258005 8.858137 39 H 8.549804 7.241485 6.880633 7.045291 7.165093 40 H 6.794000 5.116308 4.578761 4.582250 4.736418 41 H 3.860279 3.802167 2.722791 3.875185 3.838270 42 H 5.319189 6.093753 5.431267 6.189513 6.109928 43 H 4.867418 5.049420 4.694513 5.099548 5.380123 44 H 2.728883 1.090528 2.193458 2.811999 4.226494 45 H 3.310095 1.091126 2.181745 2.752682 4.187711 46 H 5.986664 4.210569 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451290 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752678 8.693908 29 C 6.577105 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201588 7.933837 12.642358 9.045036 31 C 4.513858 6.829842 6.574512 11.406907 7.713147 32 H 6.755942 7.922144 7.025862 8.792121 7.098737 33 H 5.677229 7.564796 7.155650 11.189752 8.006921 34 H 2.414120 4.133192 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077765 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648540 6.840813 42 H 7.644920 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765171 8.638859 13.542564 9.826035 44 H 3.360263 5.081027 4.953755 9.799815 6.063665 45 H 2.558338 3.871798 3.485469 8.044568 4.414994 46 H 2.756293 4.798091 4.169254 8.518657 5.050779 47 H 2.703064 4.532841 4.421249 9.433382 5.597160 48 H 3.435157 5.726937 5.397136 10.189866 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850092 6.650123 27 C 8.627747 9.521516 9.269801 8.058639 6.990212 28 C 10.014046 10.905859 10.628785 9.396878 8.355504 29 C 10.780566 11.773508 11.623182 10.445103 9.320359 30 C 10.267464 11.363725 11.377371 10.291978 9.074169 31 C 8.911805 10.034680 10.111073 9.076996 7.824284 32 H 7.857792 8.289041 8.012363 7.262576 6.775658 33 H 9.011312 9.968475 10.027313 9.136185 8.088043 34 H 5.030848 5.921351 5.768618 4.661696 3.471568 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175347 8.952796 8.569350 7.307111 6.342392 42 H 11.859157 12.839653 12.659853 11.461980 10.360770 43 H 11.003043 12.152179 12.248667 11.208365 9.957000 44 H 7.009264 8.164460 8.485024 7.726635 6.497988 45 H 5.333808 6.431466 6.739752 6.042067 4.861276 46 H 6.415248 7.394213 7.256323 6.089864 4.862517 47 H 6.811411 7.960729 8.092710 7.110425 5.798608 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510011 5.415657 6.192549 6.978519 7.052481 33 H 3.027616 3.504121 3.871782 3.856802 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008922 5.062022 4.101708 36 H 7.271858 8.290300 9.587221 10.018907 9.199187 37 H 8.272496 9.073948 10.447285 11.099688 10.461633 38 H 9.975706 10.540546 11.925858 12.764762 12.310676 39 H 8.076085 8.098267 9.380647 10.521394 10.511079 40 H 5.840844 6.068442 7.411623 8.423088 8.265748 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906603 4.958911 4.029722 45 H 3.453155 4.465318 5.684102 6.108456 5.413441 46 H 3.330105 3.685636 4.786436 5.491670 5.258171 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207545 3.967097 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367488 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980540 4.932099 0.000000 35 H 2.821926 7.100080 4.716067 3.479359 0.000000 36 H 7.828975 8.726850 8.489353 5.173016 5.219205 37 H 9.082140 8.318492 9.186200 5.559773 6.815245 38 H 10.966869 9.037775 10.804997 6.943631 8.936747 39 H 9.374897 7.315651 9.416716 4.961799 8.060793 40 H 7.074129 6.428952 7.512106 2.703591 5.604223 41 H 3.371227 5.059666 4.087974 3.175954 4.531265 42 H 3.392061 7.736218 4.618914 6.934166 6.071245 43 H 2.137743 7.857224 3.942994 6.552919 4.572526 44 H 2.796426 5.163138 2.685922 3.641471 2.566117 45 H 4.096031 4.612443 3.793745 2.552435 3.055017 46 H 4.260370 7.308492 6.156637 2.616855 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765518 5.621147 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727035 2.462672 0.000000 39 H 6.304073 4.963808 4.307660 0.000000 40 H 4.757202 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732873 9.992845 7.244900 5.378726 42 H 11.087039 12.184214 13.835378 11.496067 9.443889 43 H 9.714279 11.113976 13.068403 11.479270 9.188702 44 H 5.967035 7.011922 8.965503 8.253128 6.074414 45 H 4.770643 5.427619 7.243595 6.627004 4.574458 46 H 5.814313 6.861340 8.425341 6.309375 3.968372 47 H 5.432838 7.012122 8.900827 7.515780 5.117369 48 H 6.732157 8.111853 9.907823 8.018688 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523950 6.455654 6.093238 4.759036 4.400001 47 H 4.917070 6.926144 6.014927 4.912510 4.844437 48 H 3.562910 5.188881 4.586887 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970209077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426174512 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000008 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 741. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1277 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2813. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1277 220. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000254 -0.000003011 -0.000001933 2 9 -0.000000481 -0.000001570 -0.000000816 3 9 0.000002078 0.000002700 0.000001346 4 8 0.000000647 0.000000659 0.000000515 5 7 -0.000001973 0.000000640 0.000000887 6 7 -0.000002347 0.000001532 0.000001391 7 7 -0.000002872 0.000002269 0.000002017 8 7 0.000000494 -0.000000870 -0.000000625 9 7 0.000000096 0.000001894 0.000001185 10 6 -0.000002680 0.000002187 0.000001941 11 6 -0.000002296 0.000001117 0.000001088 12 6 -0.000001432 -0.000000266 0.000000073 13 6 0.000000087 -0.000000196 -0.000000114 14 6 0.000000785 -0.000001229 -0.000001000 15 6 0.000002303 -0.000001182 -0.000001232 16 6 0.000000389 -0.000001597 -0.000001067 17 6 -0.000000305 -0.000002602 -0.000001539 18 6 0.000000008 -0.000001433 -0.000000988 19 6 0.000000214 0.000001216 0.000000966 20 6 0.000000011 -0.000000719 -0.000000509 21 6 -0.000000708 -0.000001137 -0.000000564 22 6 -0.000000892 -0.000000359 -0.000000095 23 6 0.000000068 0.000000648 0.000000304 24 6 0.000000807 0.000001055 0.000000383 25 6 0.000000717 0.000000410 0.000000095 26 6 0.000000459 0.000000225 -0.000000006 27 6 0.000001129 0.000001317 0.000000636 28 6 0.000001610 0.000001620 0.000000671 29 6 0.000001104 0.000000933 0.000000396 30 6 0.000000423 -0.000000143 -0.000000183 31 6 0.000000242 -0.000000541 -0.000000347 32 1 -0.000003005 0.000003042 0.000002556 33 1 -0.000002281 0.000000711 0.000000894 34 1 0.000000538 0.000000514 0.000000115 35 1 0.000000368 -0.000001943 -0.000001336 36 1 -0.000000747 -0.000003178 -0.000001917 37 1 -0.000001307 -0.000001972 -0.000000991 38 1 -0.000001251 -0.000000787 -0.000000225 39 1 0.000001388 0.000001885 0.000000946 40 1 0.000001334 0.000000677 0.000000209 41 1 0.000001466 0.000001886 0.000000909 42 1 0.000001396 0.000001226 0.000000496 43 1 0.000000184 -0.000000746 -0.000000516 44 1 -0.000001840 -0.000000994 -0.000000282 45 1 -0.000001716 -0.000000684 -0.000000113 46 1 0.000002706 -0.000000402 -0.000000785 47 1 0.000002733 -0.000001884 -0.000001745 48 1 0.000002603 -0.000000917 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003178 RMS 0.000001353 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 0.000000044 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 4.23D-11 DEPred=-6.21D-12 R=-6.81D+00 Trust test=-6.81D+00 RLast= 5.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.68831965D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 -0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 -0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 -0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 -0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 -0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 -0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 -0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06120 0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05364 -0.00000 0.00000 -0.00000 -0.00000 -3.05365 D13 0.09598 -0.00000 0.00000 -0.00000 -0.00000 0.09598 D14 -1.55612 -0.00000 0.00000 -0.00002 -0.00002 -1.55614 D15 2.58756 -0.00000 0.00000 -0.00002 -0.00002 2.58754 D16 0.53857 -0.00000 0.00000 -0.00002 -0.00002 0.53855 D17 1.47769 -0.00000 0.00000 -0.00002 -0.00002 1.47768 D18 -0.66181 -0.00000 0.00000 -0.00002 -0.00002 -0.66183 D19 -2.71081 -0.00000 0.00000 -0.00002 -0.00002 -2.71082 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00877 D27 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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-0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 -0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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=-8.096868D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995621 7.983386 6.705346 2 9 0 -2.015821 10.796394 2.824373 3 9 0 2.461902 9.478488 0.052734 4 8 0 1.049062 8.394236 4.505519 5 7 0 1.083588 11.158336 5.096603 6 7 0 2.107066 10.873408 5.928147 7 7 0 2.704449 12.485580 4.457017 8 7 0 -0.529292 7.361553 6.476196 9 7 0 3.815249 4.266440 11.913518 10 6 0 3.051370 11.696181 5.506351 11 6 0 1.457808 12.111876 4.225240 12 6 0 -0.144641 10.403717 5.144054 13 6 0 -0.084436 9.167520 4.203922 14 6 0 -1.387742 8.321471 4.371862 15 6 0 -1.376300 7.099209 3.446650 16 6 0 -1.519538 7.873714 5.799364 17 6 0 -2.201485 7.296347 8.061288 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016504 4.738425 11.211703 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089778 6.418171 10.052226 22 6 0 0.857425 5.854161 10.892027 23 6 0 2.034943 5.317660 10.349718 24 6 0 2.252420 5.352694 8.964999 25 6 0 1.295662 5.916001 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202548 9.324512 2.032175 28 6 0 1.349005 9.801972 0.737664 29 6 0 0.392142 10.601092 0.127929 30 6 0 -0.751301 10.927087 0.851521 31 6 0 -0.895477 10.448479 2.144772 32 1 0 4.023663 11.731593 5.978956 33 1 0 0.798777 12.498478 3.461006 34 1 0 0.851649 7.943415 5.351500 35 1 0 -2.242824 8.955950 4.124739 36 1 0 -2.739599 7.103856 8.978919 37 1 0 -0.985788 6.852587 10.484246 38 1 0 0.697613 5.833789 11.965111 39 1 0 3.164682 4.936678 8.549749 40 1 0 1.455256 5.938354 7.061681 41 1 0 1.971917 8.707465 2.479579 42 1 0 0.541087 10.957473 -0.885621 43 1 0 -1.532123 11.548538 0.425907 44 1 0 -0.974358 11.057416 4.872947 45 1 0 -0.277748 10.078350 6.176998 46 1 0 -0.497674 6.482885 3.650285 47 1 0 -2.273081 6.493712 3.600655 48 1 0 -1.346263 7.412249 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892338 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622499 4.241475 4.795728 0.000000 5 N 5.413716 3.860099 5.492017 2.826804 0.000000 6 N 5.915547 5.161156 6.049147 3.047875 1.349132 7 N 7.603653 5.272553 5.338458 4.413814 2.190396 8 N 2.553814 5.229121 7.395236 2.727857 4.349738 9 N 9.344983 12.619597 13.025943 8.920143 10.071273 10 C 7.196426 5.803365 5.916719 3.989203 2.080706 11 C 6.559603 3.969763 5.035150 3.750530 1.344824 12 C 4.052620 3.006065 5.794105 2.422946 1.442306 13 C 4.016752 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900281 2.441551 3.831518 15 C 3.744739 3.803339 5.649020 2.946299 5.024929 16 C 1.735412 4.199871 7.172929 2.922786 4.249574 17 C 1.715008 6.301592 9.520811 4.941144 5.873332 18 C 2.541795 6.309950 8.755333 4.027016 5.291357 19 C 8.184294 11.505241 12.136654 7.887249 9.074463 20 C 3.980050 7.583432 9.425497 4.684663 5.985486 21 C 4.700577 8.667198 10.764127 5.997312 6.957309 22 C 6.075184 9.887782 11.541246 6.875768 7.859540 23 C 6.759743 10.151651 11.114075 6.677720 7.912888 24 C 6.290351 9.249812 9.823163 5.530463 7.073623 25 C 4.973048 7.935986 8.908633 4.401226 6.062581 26 C 5.254621 2.376095 3.627787 2.357451 2.959189 27 C 6.423533 3.626557 2.351142 2.646960 3.573203 28 C 7.602385 4.082314 1.346221 4.033412 4.572802 29 C 7.848040 3.620392 2.355802 4.946215 5.047409 30 C 6.926010 2.346963 3.614025 4.796701 4.630444 31 C 5.593400 1.355755 4.073021 3.684327 3.624072 32 H 7.990435 6.877597 6.529600 4.707145 3.122692 33 H 6.731215 3.350276 4.847952 4.242458 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233339 35 H 2.858691 2.264888 6.244095 3.361105 4.106098 36 H 2.451174 7.213676 10.600532 6.002528 6.791756 37 H 4.426988 8.676879 11.295944 6.500960 7.200590 38 H 6.776863 10.749105 12.581783 7.894614 8.699206 39 H 7.115728 9.692977 9.660289 5.725937 7.413784 40 H 4.911154 7.321455 7.916516 3.567957 5.589981 41 H 6.561847 4.514926 2.593094 2.248156 3.693874 42 H 8.886860 4.508634 2.599507 5.991044 6.010129 43 H 7.367733 2.559751 4.514045 5.766747 5.367458 44 H 4.110092 2.312884 6.126610 3.364782 2.072522 45 H 3.472011 3.844031 6.735883 2.718548 2.046182 46 H 4.221924 4.646854 5.538510 2.603282 5.143157 47 H 3.518565 4.379710 6.626967 3.932861 5.938333 48 H 4.645931 3.475779 4.927472 3.337082 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425367 6.386690 0.000000 9 N 9.077147 11.152917 7.617036 0.000000 10 C 1.321581 1.358163 5.705325 9.840547 0.000000 11 C 2.203459 1.321926 5.619692 11.234680 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268897 4.341826 2.936433 9.933076 4.233642 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704056 6.832741 3.156644 10.327857 6.706622 16 C 4.708185 6.396348 1.304223 8.880049 5.965761 17 C 5.992435 7.999193 2.304994 7.760226 7.312915 18 C 5.202773 7.317329 1.376159 6.856218 6.506599 19 C 8.147458 10.283072 6.471359 1.163318 8.997923 20 C 5.569539 7.799451 2.454855 5.389543 6.791088 21 C 6.456260 8.713640 3.724396 4.831521 7.641281 22 C 7.168999 9.423193 4.867728 3.508992 8.243064 23 C 7.100834 9.303292 5.075133 2.592301 8.073219 24 C 6.302530 8.450106 4.238818 3.509437 7.269140 25 C 5.486487 7.659422 2.858236 4.832347 6.587815 26 C 3.959621 4.231512 4.394710 11.254137 4.543520 27 C 4.289036 4.257689 5.157693 11.404001 4.594872 28 C 5.353853 4.782527 6.512633 12.713150 5.406149 29 C 6.054556 5.257286 7.186386 13.811068 6.099027 30 C 5.826257 5.231701 6.663279 13.696181 6.059641 31 C 4.848686 4.738746 5.331457 12.483467 5.332407 32 H 2.100572 2.150610 6.330394 9.538919 1.081648 33 H 3.230984 2.150299 6.102715 12.178281 3.146632 34 H 3.239360 4.986404 1.873634 8.084748 4.352700 35 H 5.084335 6.086395 3.317776 10.925055 6.119330 36 H 6.856159 8.890906 3.348953 7.721971 8.165997 37 H 6.818416 9.037475 4.065944 5.637458 8.033585 38 H 7.989322 10.229624 5.828168 3.489829 9.034567 39 H 6.575418 8.599314 4.881094 3.491046 7.413905 40 H 5.105342 7.156181 2.511318 5.648468 6.174075 41 H 4.074579 4.326779 4.903109 10.588663 4.388506 42 H 6.991909 5.963139 8.262730 14.809052 6.906845 43 H 6.631300 5.922536 7.425801 14.614669 6.844057 44 H 3.262281 3.968156 4.053134 10.891618 4.125010 45 H 2.526140 4.200784 2.744772 9.134472 3.761672 46 H 5.590171 6.851040 2.959532 9.580968 6.574127 47 H 6.616997 7.836557 3.473138 10.541926 7.684213 48 H 6.029481 6.810233 4.157809 11.271601 6.880565 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162053 4.732506 4.781470 3.914705 4.691980 18 C 6.617665 4.331330 4.226764 3.662041 4.345549 19 C 10.276574 8.882834 8.851085 8.889264 9.228547 20 C 7.318154 5.298786 5.225767 4.916220 5.464049 21 C 8.292591 6.322795 6.462321 6.129746 6.764066 22 C 9.163269 7.398770 7.523044 7.323997 7.872313 23 C 9.165353 7.597204 7.555395 7.514813 7.903344 24 C 8.293568 6.771880 6.533119 6.569728 6.831552 25 C 7.327769 5.581744 5.284431 5.209910 5.523928 26 C 3.187209 2.502791 1.520213 2.534748 3.001527 27 C 3.555853 3.558566 2.529320 3.631781 3.688248 28 C 4.184576 4.691412 3.804238 4.784252 4.697959 29 C 4.495116 5.048623 4.346950 5.135721 5.138529 30 C 4.203078 4.366668 3.844396 4.425731 4.666687 31 C 3.554319 3.092159 2.557097 3.118721 3.625422 32 H 3.131093 4.453658 5.157682 6.595072 7.551897 33 H 1.080665 2.847931 3.525233 4.801865 5.820934 34 H 4.360270 2.662464 1.921359 2.473356 3.050393 35 H 4.864632 2.745433 2.170177 1.093068 2.158276 36 H 8.080592 5.685867 5.840308 4.953290 5.697772 37 H 8.532669 6.468053 6.753800 6.299240 7.052736 38 H 9.994893 8.253512 8.483007 8.258008 8.858137 39 H 8.549752 7.241470 6.880625 7.045290 7.165101 40 H 6.793952 5.116291 4.578750 4.582249 4.736428 41 H 3.860266 3.802172 2.722792 3.875182 3.838264 42 H 5.319203 6.093755 5.431267 6.189509 6.109922 43 H 4.867439 5.049419 4.694512 5.099547 5.380121 44 H 2.728890 1.090528 2.193459 2.812005 4.226498 45 H 3.310097 1.091126 2.181744 2.752676 4.187708 46 H 5.986653 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716843 1.403169 22 C 5.971915 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202887 6.705507 27 C 4.868909 7.214645 6.516518 10.420478 7.309295 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577102 8.976994 8.524247 12.810472 9.495459 30 C 5.864676 8.201588 7.933836 12.642360 9.045035 31 C 4.513857 6.829842 6.574512 11.406908 7.713147 32 H 6.755927 7.922119 7.025831 8.792065 7.098696 33 H 5.677230 7.564809 7.155649 11.189729 8.006911 34 H 2.414119 4.133192 3.109912 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648545 6.840816 42 H 7.644917 10.048518 9.604235 13.825682 10.568112 43 H 6.509879 8.765170 8.638858 13.542564 9.826035 44 H 3.360272 5.081043 4.953765 9.799819 6.063672 45 H 2.558333 3.871802 3.485470 8.044572 4.414996 46 H 2.756292 4.798087 4.169254 8.518663 5.050781 47 H 2.703063 4.532835 4.421248 9.433387 5.597161 48 H 3.435157 5.726934 5.397136 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968318 9.000098 8.949856 7.850088 6.650118 27 C 8.627754 9.521524 9.269804 8.058636 6.990208 28 C 10.014053 10.905867 10.628788 9.396876 8.355501 29 C 10.780572 11.773514 11.623185 10.445101 9.320355 30 C 10.267468 11.363729 11.377371 10.291974 9.074165 31 C 8.911810 10.034684 10.111073 9.076992 7.824279 32 H 7.857758 8.289000 8.012309 7.262513 6.775601 33 H 9.011317 9.968473 10.027293 9.136150 8.088011 34 H 5.030853 5.921356 5.768619 4.661692 3.471562 35 H 6.797869 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175355 8.952804 8.569354 7.307109 6.342388 42 H 11.859163 12.839659 12.659855 11.461977 10.360766 43 H 11.003047 12.152182 12.248667 11.208361 9.956995 44 H 7.009280 8.164473 8.485029 7.726632 6.497985 45 H 5.333819 6.431476 6.739755 6.042062 4.861269 46 H 6.415248 7.394214 7.256328 6.089872 4.862524 47 H 6.811408 7.960728 8.092714 7.110434 5.798617 48 H 7.818390 8.910810 8.889418 7.764966 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510038 5.415700 6.192606 6.978574 7.052524 33 H 3.027599 3.504090 3.871755 3.856789 3.417809 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271860 8.290301 9.587221 10.018906 9.199186 37 H 8.272506 9.073959 10.447296 11.099697 10.461641 38 H 9.975714 10.540556 11.925869 12.764771 12.310683 39 H 8.076077 8.098260 9.380641 10.521388 10.511072 40 H 5.840834 6.068431 7.411614 8.423079 8.265739 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906600 4.958906 4.029715 45 H 3.453155 4.465323 5.684106 6.108457 5.413438 46 H 3.330104 3.685631 4.786431 5.491665 5.258169 47 H 4.009353 4.749058 5.679859 6.002816 5.434001 48 H 2.665141 3.207539 3.967089 4.283920 3.886528 31 32 33 34 35 31 C 0.000000 32 H 6.367517 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980528 4.932074 0.000000 35 H 2.821925 7.100082 4.716077 3.479358 0.000000 36 H 7.828975 8.726823 8.489371 5.173016 5.219205 37 H 9.082148 8.318469 9.186221 5.559781 6.815247 38 H 10.966875 9.037740 10.805004 6.943638 8.936749 39 H 9.374890 7.315579 9.416667 4.961792 8.060792 40 H 7.074120 6.428890 7.512060 2.703578 5.604222 41 H 3.371227 5.059708 4.087937 3.175956 4.531262 42 H 3.392060 7.736279 4.618903 6.934167 6.071241 43 H 2.137743 7.857265 3.943007 6.552919 4.572524 44 H 2.796420 5.163136 2.685934 3.641472 2.566122 45 H 4.096026 4.612436 3.793750 2.552436 3.055007 46 H 4.260370 7.308496 6.156619 2.616859 3.063773 47 H 4.433685 8.528815 6.746334 3.864070 2.517577 48 H 3.080084 7.765533 5.621136 3.718299 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324865 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304077 4.963808 4.307661 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732885 9.992857 7.244893 5.378715 42 H 11.087038 12.184224 13.835388 11.496061 9.443880 43 H 9.714279 11.113983 13.068409 11.479263 9.188694 44 H 5.967053 7.011947 8.965521 8.253118 6.074404 45 H 4.770649 5.427637 7.243609 6.626994 4.574443 46 H 5.814308 6.861338 8.425341 6.309386 3.968384 47 H 5.432830 7.012114 8.900823 7.515793 5.117384 48 H 6.732152 8.111851 9.907824 8.018696 5.635106 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955474 4.508710 0.000000 45 H 4.539958 7.164073 6.067122 1.773242 0.000000 46 H 3.523945 6.455649 6.093237 4.759040 4.400001 47 H 4.917064 6.926137 6.014924 4.912515 4.844432 48 H 3.562903 5.188874 4.586885 4.420659 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969475752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425441492 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000010 -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 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3530 3319. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1610 1394. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000186 -0.000003049 -0.000001855 2 9 -0.000000504 -0.000001542 -0.000000987 3 9 0.000002192 0.000002692 0.000001280 4 8 0.000000619 0.000000872 0.000000208 5 7 -0.000002176 0.000000754 0.000000768 6 7 -0.000002075 0.000001312 0.000001328 7 7 -0.000002755 0.000002060 0.000001853 8 7 0.000000368 -0.000000930 -0.000000700 9 7 0.000000072 0.000001884 0.000001165 10 6 -0.000002757 0.000002414 0.000002083 11 6 -0.000002389 0.000001209 0.000001352 12 6 -0.000001419 -0.000000468 0.000000018 13 6 0.000000195 -0.000000089 -0.000000120 14 6 0.000000740 -0.000001325 -0.000000942 15 6 0.000002298 -0.000001041 -0.000001088 16 6 0.000000337 -0.000001665 -0.000001177 17 6 -0.000000446 -0.000002554 -0.000001634 18 6 0.000000001 -0.000001404 -0.000000817 19 6 0.000000054 0.000001367 0.000000788 20 6 0.000000018 -0.000000719 -0.000000403 21 6 -0.000000718 -0.000001096 -0.000000635 22 6 -0.000000528 -0.000000538 -0.000000199 23 6 -0.000000013 0.000000648 0.000000445 24 6 0.000000768 0.000001035 0.000000597 25 6 0.000000772 0.000000342 0.000000095 26 6 0.000000561 0.000000203 0.000000089 27 6 0.000001263 0.000001283 0.000000557 28 6 0.000001338 0.000001669 0.000000866 29 6 0.000001178 0.000000926 0.000000353 30 6 0.000000527 -0.000000175 -0.000000207 31 6 0.000000087 -0.000000434 -0.000000360 32 1 -0.000003007 0.000003039 0.000002508 33 1 -0.000002290 0.000000739 0.000000917 34 1 0.000000570 0.000000386 0.000000266 35 1 0.000000348 -0.000001981 -0.000001326 36 1 -0.000000666 -0.000003194 -0.000001900 37 1 -0.000001319 -0.000001931 -0.000000994 38 1 -0.000001252 -0.000000758 -0.000000260 39 1 0.000001342 0.000001883 0.000000956 40 1 0.000001311 0.000000693 0.000000155 41 1 0.000001463 0.000001874 0.000000936 42 1 0.000001377 0.000001223 0.000000538 43 1 0.000000163 -0.000000752 -0.000000509 44 1 -0.000001823 -0.000001025 -0.000000308 45 1 -0.000001696 -0.000000584 -0.000000033 46 1 0.000002724 -0.000000412 -0.000000796 47 1 0.000002729 -0.000001921 -0.000001763 48 1 0.000002608 -0.000000918 -0.000001108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003194 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000043 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= -5.00D-11 DEPred=-8.10D-12 R= 6.18D+00 Trust test= 6.18D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-2.70538280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976482D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 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0.00000 0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.075148D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983393 6.705351 2 9 0 -2.015820 10.796387 2.824369 3 9 0 2.461921 9.478500 0.052750 4 8 0 1.049063 8.394232 4.505522 5 7 0 1.083581 11.158343 5.096596 6 7 0 2.107078 10.873411 5.928116 7 7 0 2.704421 12.485606 4.456996 8 7 0 -0.529294 7.361546 6.476198 9 7 0 3.815243 4.266424 11.913516 10 6 0 3.051368 11.696196 5.506313 11 6 0 1.457778 12.111897 4.225239 12 6 0 -0.144641 10.403713 5.144057 13 6 0 -0.084435 9.167517 4.203926 14 6 0 -1.387741 8.321467 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201485 7.296354 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738412 11.211702 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089772 6.418182 10.052229 22 6 0 0.857430 5.854169 10.892029 23 6 0 2.034939 5.317650 10.349718 24 6 0 2.252408 5.352670 8.964998 25 6 0 1.295650 5.915980 8.134338 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202557 9.324515 2.032184 28 6 0 1.349019 9.801978 0.737675 29 6 0 0.392156 10.601096 0.127937 30 6 0 -0.751291 10.927087 0.851524 31 6 0 -0.895472 10.448476 2.144773 32 1 0 4.023669 11.731608 5.978900 33 1 0 0.798730 12.498504 3.461023 34 1 0 0.851650 7.943410 5.351502 35 1 0 -2.242823 8.955945 4.124740 36 1 0 -2.739597 7.103867 8.978926 37 1 0 -0.985775 6.852613 10.484251 38 1 0 0.697624 5.833809 11.965115 39 1 0 3.164662 4.936640 8.549746 40 1 0 1.455238 5.938322 7.061680 41 1 0 1.971926 8.707471 2.479591 42 1 0 0.541105 10.957479 -0.885612 43 1 0 -1.532114 11.548535 0.425907 44 1 0 -0.974364 11.057406 4.872955 45 1 0 -0.277739 10.078346 6.177003 46 1 0 -0.497669 6.482883 3.650289 47 1 0 -2.273076 6.493707 3.600655 48 1 0 -1.346258 7.412245 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413712 3.860093 5.492001 2.826812 0.000000 6 N 5.915557 5.161150 6.049101 3.047867 1.349132 7 N 7.603649 5.272533 5.338434 4.413831 2.190396 8 N 2.553814 5.229124 7.395237 2.727859 4.349751 9 N 9.344982 12.619600 13.025935 8.920142 10.071292 10 C 7.196433 5.803350 5.916670 3.989207 2.080706 11 C 6.559592 3.969746 5.035151 3.750551 1.344824 12 C 4.052613 3.006070 5.794100 2.422946 1.442306 13 C 4.016749 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744745 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199873 7.172932 2.922787 4.249579 17 C 1.715008 6.301592 9.520812 4.941143 5.873333 18 C 2.541795 6.309951 8.755333 4.027016 5.291365 19 C 8.184294 11.505244 12.136647 7.887247 9.074480 20 C 3.980050 7.583434 9.425495 4.684663 5.985499 21 C 4.700578 8.667197 10.764119 5.997306 6.957311 22 C 6.075185 9.887782 11.541237 6.875763 7.859545 23 C 6.759742 10.151654 11.114070 6.677720 7.912905 24 C 6.290350 9.249819 9.823163 5.530467 7.073650 25 C 4.973047 7.935992 8.908636 4.401232 6.062608 26 C 5.254620 2.376096 3.627787 2.357450 2.959180 27 C 6.423534 3.626557 2.351142 2.646958 3.573192 28 C 7.602387 4.082313 1.346221 4.033409 4.572786 29 C 7.848042 3.620391 2.355802 4.946214 5.047392 30 C 6.926011 2.346963 3.614024 4.796700 4.630430 31 C 5.593400 1.355755 4.073021 3.684327 3.624061 32 H 7.990448 6.877582 6.529534 4.707144 3.122693 33 H 6.731195 3.350257 4.847984 4.242487 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233352 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213676 10.600532 6.002527 6.791756 37 H 4.426989 8.676874 11.295933 6.500950 7.200582 38 H 6.776864 10.749102 12.581771 7.894606 8.699206 39 H 7.115727 9.692985 9.660294 5.725946 7.413820 40 H 4.911152 7.321464 7.916525 3.567971 5.590018 41 H 6.561847 4.514926 2.593094 2.248153 3.693866 42 H 8.886863 4.508634 2.599507 5.991042 6.010112 43 H 7.367734 2.559750 4.514045 5.766746 5.367444 44 H 4.110074 2.312891 6.126612 3.364782 2.072521 45 H 3.472010 3.844043 6.735876 2.718546 2.046183 46 H 4.221930 4.646853 5.538518 2.603279 5.143159 47 H 3.518574 4.379709 6.626976 3.932860 5.938334 48 H 4.645936 3.475777 4.927482 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425386 6.386711 0.000000 9 N 9.077175 11.152962 7.617035 0.000000 10 C 1.321581 1.358163 5.705348 9.840593 0.000000 11 C 2.203459 1.321926 5.619706 11.234709 2.086501 12 C 2.430144 3.594924 3.343252 9.958543 3.466441 13 C 3.268889 4.341828 2.936434 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704050 6.832742 3.156641 10.327851 6.706619 16 C 4.708197 6.396355 1.304223 8.880048 5.965773 17 C 5.992453 7.999200 2.304994 7.760226 7.312933 18 C 5.202794 7.317346 1.376159 6.856218 6.506624 19 C 8.147486 10.283115 6.471359 1.163318 8.997968 20 C 5.569565 7.799478 2.454855 5.389542 6.791121 21 C 6.456278 8.713655 3.724395 4.831521 7.641305 22 C 7.169020 9.423215 4.867727 3.508992 8.243093 23 C 7.100863 9.303332 5.075132 2.592301 8.073262 24 C 6.302567 8.450159 4.238818 3.509436 7.269193 25 C 5.486524 7.659469 2.858236 4.832346 6.587864 26 C 3.959599 4.231500 4.394711 11.254135 4.543498 27 C 4.289000 4.257675 5.157694 11.403996 4.594839 28 C 5.353812 4.782501 6.512634 12.713144 5.406104 29 C 6.054519 5.257252 7.186388 13.811064 6.098983 30 C 5.826229 5.231669 6.663281 13.696180 6.059605 31 C 4.848666 4.738723 5.331459 12.483466 5.332382 32 H 2.100572 2.150609 6.330420 9.538977 1.081648 33 H 3.230984 2.150299 6.102726 12.178306 3.146632 34 H 3.239366 4.986426 1.873636 8.084747 4.352715 35 H 5.084337 6.086388 3.317776 10.925054 6.119328 36 H 6.856176 8.890911 3.348953 7.721971 8.166014 37 H 6.818425 9.037475 4.065942 5.637459 8.033597 38 H 7.989337 10.229638 5.828167 3.489829 9.034590 39 H 6.575460 8.599379 4.881095 3.491045 7.413968 40 H 5.105386 7.156239 2.511319 5.648467 6.174132 41 H 4.074541 4.326775 4.903109 10.588657 4.388476 42 H 6.991869 5.963101 8.262731 14.809047 6.906796 43 H 6.631276 5.922500 7.425802 14.614668 6.844022 44 H 3.262285 3.968152 4.053129 10.891615 4.125010 45 H 2.526148 4.200786 2.744776 9.134469 3.761677 46 H 5.590165 6.851047 2.959529 9.580962 6.574125 47 H 6.616995 7.836558 3.473134 10.541920 7.684213 48 H 6.029470 6.810228 4.157806 11.271595 6.880554 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323890 1.554237 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953081 2.505770 1.501871 2.481056 17 C 7.162050 4.732499 4.781467 3.914705 4.691984 18 C 6.617674 4.331328 4.226763 3.662040 4.345549 19 C 10.276602 8.882835 8.851083 8.889262 9.228542 20 C 7.318170 5.298785 5.225766 4.916220 5.464048 21 C 8.292594 6.322786 6.462316 6.129744 6.764066 22 C 9.163279 7.398762 7.523039 7.323995 7.872312 23 C 9.165378 7.597204 7.555394 7.514811 7.903340 24 C 8.293606 6.771888 6.533123 6.569727 6.831546 25 C 7.327805 5.581753 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555857 3.558562 2.529320 3.631784 3.688253 28 C 4.184573 4.691408 3.804238 4.784255 4.697966 29 C 4.495104 5.048621 4.346950 5.135724 5.138535 30 C 4.203060 4.366668 3.844397 4.425734 4.666690 31 C 3.554306 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157675 6.595073 7.551891 33 H 1.080665 2.847929 3.525246 4.801867 5.820943 34 H 4.360292 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080585 5.685860 5.840305 4.953290 5.697777 37 H 8.532658 6.468036 6.753790 6.299237 7.052738 38 H 9.994894 8.253501 8.483000 8.258005 8.858137 39 H 8.549803 7.241484 6.880632 7.045291 7.165093 40 H 6.793999 5.116308 4.578760 4.582250 4.736418 41 H 3.860279 3.802167 2.722791 3.875185 3.838270 42 H 5.319189 6.093753 5.431267 6.189513 6.109928 43 H 4.867418 5.049420 4.694513 5.099549 5.380123 44 H 2.728883 1.090528 2.193458 2.811999 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986664 4.210569 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201588 7.933837 12.642358 9.045036 31 C 4.513858 6.829842 6.574512 11.406907 7.713147 32 H 6.755942 7.922145 7.025862 8.792121 7.098737 33 H 5.677229 7.564796 7.155651 11.189752 8.006921 34 H 2.414120 4.133192 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611604 2.942187 37 H 4.824490 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077765 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648540 6.840813 42 H 7.644920 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765171 8.638859 13.542564 9.826035 44 H 3.360263 5.081027 4.953755 9.799815 6.063665 45 H 2.558338 3.871799 3.485469 8.044569 4.414994 46 H 2.756293 4.798091 4.169255 8.518657 5.050779 47 H 2.703064 4.532841 4.421249 9.433382 5.597160 48 H 3.435157 5.726937 5.397136 10.189866 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850092 6.650122 27 C 8.627747 9.521516 9.269801 8.058638 6.990212 28 C 10.014046 10.905859 10.628784 9.396877 8.355504 29 C 10.780566 11.773508 11.623182 10.445103 9.320358 30 C 10.267464 11.363725 11.377371 10.291977 9.074169 31 C 8.911806 10.034680 10.111073 9.076996 7.824284 32 H 7.857793 8.289041 8.012363 7.262576 6.775657 33 H 9.011313 9.968475 10.027313 9.136185 8.088042 34 H 5.030848 5.921351 5.768618 4.661696 3.471567 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175347 8.952796 8.569350 7.307110 6.342391 42 H 11.859157 12.839653 12.659853 11.461979 10.360770 43 H 11.003043 12.152179 12.248666 11.208364 9.956999 44 H 7.009264 8.164460 8.485025 7.726635 6.497988 45 H 5.333808 6.431466 6.739752 6.042067 4.861276 46 H 6.415248 7.394213 7.256323 6.089864 4.862517 47 H 6.811411 7.960729 8.092710 7.110425 5.798608 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510010 5.415656 6.192549 6.978518 7.052481 33 H 3.027616 3.504121 3.871782 3.856802 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062022 4.101708 36 H 7.271858 8.290300 9.587221 10.018907 9.199187 37 H 8.272497 9.073948 10.447285 11.099688 10.461633 38 H 9.975706 10.540546 11.925858 12.764762 12.310677 39 H 8.076084 8.098266 9.380646 10.521394 10.511078 40 H 5.840844 6.068441 7.411623 8.423087 8.265747 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906603 4.958911 4.029722 45 H 3.453155 4.465318 5.684102 6.108456 5.413441 46 H 3.330105 3.685635 4.786436 5.491670 5.258171 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207546 3.967098 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367488 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980540 4.932099 0.000000 35 H 2.821927 7.100080 4.716067 3.479359 0.000000 36 H 7.828975 8.726850 8.489353 5.173016 5.219205 37 H 9.082141 8.318492 9.186201 5.559773 6.815245 38 H 10.966869 9.037776 10.804998 6.943631 8.936747 39 H 9.374897 7.315650 9.416716 4.961799 8.060793 40 H 7.074128 6.428951 7.512105 2.703590 5.604223 41 H 3.371227 5.059666 4.087974 3.175954 4.531265 42 H 3.392061 7.736217 4.618914 6.934166 6.071245 43 H 2.137743 7.857224 3.942994 6.552919 4.572526 44 H 2.796426 5.163138 2.685922 3.641471 2.566117 45 H 4.096031 4.612443 3.793745 2.552435 3.055016 46 H 4.260370 7.308492 6.156637 2.616855 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765518 5.621146 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727035 2.462672 0.000000 39 H 6.304074 4.963808 4.307660 0.000000 40 H 4.757202 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732873 9.992845 7.244899 5.378725 42 H 11.087040 12.184215 13.835379 11.496066 9.443888 43 H 9.714280 11.113976 13.068403 11.479269 9.188702 44 H 5.967036 7.011923 8.965504 8.253127 6.074414 45 H 4.770644 5.427620 7.243595 6.627004 4.574457 46 H 5.814313 6.861340 8.425341 6.309375 3.968372 47 H 5.432838 7.012121 8.900827 7.515780 5.117369 48 H 6.732157 8.111853 9.907823 8.018688 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523950 6.455654 6.093238 4.759035 4.400001 47 H 4.917070 6.926144 6.014927 4.912509 4.844438 48 H 3.562910 5.188881 4.586887 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970161778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426127205 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000010 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 3.66D-15 for 1508. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1508. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2444 2176. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000269 -0.000003000 -0.000001957 2 9 -0.000000467 -0.000001574 -0.000000825 3 9 0.000002084 0.000002699 0.000001338 4 8 0.000000622 0.000000659 0.000000532 5 7 -0.000001847 0.000000627 0.000000947 6 7 -0.000002458 0.000001576 0.000001315 7 7 -0.000002819 0.000002340 0.000002001 8 7 0.000000464 -0.000000855 -0.000000635 9 7 0.000000159 0.000001858 0.000001241 10 6 -0.000002682 0.000002113 0.000001986 11 6 -0.000002432 0.000001044 0.000001079 12 6 -0.000001393 -0.000000212 0.000000088 13 6 0.000000084 -0.000000189 -0.000000136 14 6 0.000000777 -0.000001235 -0.000000995 15 6 0.000002306 -0.000001190 -0.000001243 16 6 0.000000433 -0.000001605 -0.000001037 17 6 -0.000000316 -0.000002603 -0.000001520 18 6 0.000000042 -0.000001426 -0.000001046 19 6 -0.000000085 0.000001389 0.000000706 20 6 0.000000014 -0.000000722 -0.000000522 21 6 -0.000000697 -0.000001151 -0.000000492 22 6 -0.000000734 -0.000000433 -0.000000148 23 6 0.000000186 0.000000583 0.000000394 24 6 0.000000786 0.000001047 0.000000566 25 6 0.000000775 0.000000383 0.000000093 26 6 0.000000467 0.000000226 -0.000000030 27 6 0.000001080 0.000001326 0.000000675 28 6 0.000001639 0.000001600 0.000000678 29 6 0.000001095 0.000000945 0.000000380 30 6 0.000000395 -0.000000137 -0.000000162 31 6 0.000000271 -0.000000572 -0.000000318 32 1 -0.000002979 0.000003050 0.000002565 33 1 -0.000002270 0.000000718 0.000000891 34 1 0.000000540 0.000000524 0.000000099 35 1 0.000000375 -0.000001950 -0.000001334 36 1 -0.000000762 -0.000003184 -0.000001898 37 1 -0.000001326 -0.000001964 -0.000000995 38 1 -0.000001274 -0.000000774 -0.000000258 39 1 0.000001353 0.000001905 0.000000931 40 1 0.000001324 0.000000682 0.000000203 41 1 0.000001465 0.000001890 0.000000900 42 1 0.000001400 0.000001229 0.000000484 43 1 0.000000184 -0.000000743 -0.000000523 44 1 -0.000001827 -0.000001007 -0.000000272 45 1 -0.000001717 -0.000000683 -0.000000134 46 1 0.000002700 -0.000000399 -0.000000787 47 1 0.000002733 -0.000001885 -0.000001746 48 1 0.000002603 -0.000000921 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003184 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000047 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= 1.05D-11 DEPred=-8.08D-12 R=-1.30D+00 Trust test=-1.30D+00 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-3.12912375D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 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0.00000 0.00000 2.09360 A59 2.09711 0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 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0.01492 D29 -3.13811 -0.00000 0.00000 -0.00000 -0.00000 -3.13811 D30 0.94240 0.00000 0.00000 -0.00001 -0.00001 0.94239 D31 3.06483 -0.00000 0.00000 -0.00001 -0.00001 3.06481 D32 -1.10527 -0.00000 0.00000 -0.00002 -0.00002 -1.10529 D33 3.06357 0.00000 0.00000 -0.00001 -0.00001 3.06356 D34 -1.09720 0.00000 0.00000 -0.00001 -0.00001 -1.09721 D35 1.01589 -0.00000 0.00000 -0.00001 -0.00001 1.01588 D36 -1.12136 0.00000 0.00000 -0.00001 -0.00001 -1.12137 D37 1.00106 -0.00000 0.00000 -0.00001 -0.00001 1.00105 D38 3.11415 -0.00000 0.00000 -0.00001 -0.00001 3.11414 D39 -1.03981 -0.00000 0.00000 -0.00000 -0.00000 -1.03981 D40 1.07956 -0.00000 0.00000 -0.00000 -0.00000 1.07955 D41 -3.13750 -0.00000 0.00000 -0.00000 -0.00000 -3.13750 D42 3.12906 -0.00000 0.00000 -0.00000 -0.00000 3.12906 D43 -1.03476 -0.00000 0.00000 -0.00000 -0.00000 -1.03477 D44 1.03137 -0.00000 0.00000 -0.00000 -0.00000 1.03137 D45 1.03306 0.00000 0.00000 -0.00000 -0.00000 1.03306 D46 -3.13076 -0.00000 0.00000 -0.00000 -0.00000 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0.00737 D84 3.14020 0.00000 0.00000 -0.00000 -0.00000 3.14019 D85 0.00686 0.00000 0.00000 -0.00000 -0.00000 0.00686 D86 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D87 -3.11517 -0.00000 0.00000 -0.00000 -0.00000 -3.11517 D88 0.01639 -0.00000 0.00000 -0.00000 -0.00000 0.01639 D89 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D90 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D91 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D92 -3.13103 -0.00000 0.00000 -0.00000 -0.00000 -3.13103 D93 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D94 0.00359 -0.00000 0.00000 -0.00000 -0.00000 0.00359 D95 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D96 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13286 0.00000 0.00000 0.00000 0.00000 -3.13286 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00490 0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.10343 -0.00000 0.00000 -0.00000 -0.00000 -3.10344 D102 0.03222 -0.00000 0.00000 -0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.657312D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983384 6.705345 2 9 0 -2.015821 10.796395 2.824374 3 9 0 2.461900 9.478487 0.052733 4 8 0 1.049061 8.394236 4.505518 5 7 0 1.083589 11.158335 5.096604 6 7 0 2.107065 10.873407 5.928150 7 7 0 2.704452 12.485577 4.457019 8 7 0 -0.529292 7.361554 6.476196 9 7 0 3.815250 4.266442 11.913518 10 6 0 3.051371 11.696178 5.506354 11 6 0 1.457811 12.111874 4.225240 12 6 0 -0.144641 10.403718 5.144053 13 6 0 -0.084436 9.167520 4.203922 14 6 0 -1.387742 8.321471 4.371862 15 6 0 -1.376301 7.099209 3.446649 16 6 0 -1.519538 7.873714 5.799363 17 6 0 -2.201486 7.296346 8.061287 18 6 0 -0.888085 7.035865 7.764221 19 6 0 3.016505 4.738428 11.211703 20 6 0 0.111995 6.451378 8.664036 21 6 0 -0.089779 6.418170 10.052225 22 6 0 0.857425 5.854160 10.892026 23 6 0 2.034944 5.317661 10.349718 24 6 0 2.252422 5.352698 8.965000 25 6 0 1.295663 5.916004 8.134338 26 6 0 0.061835 9.644873 2.768030 27 6 0 1.202547 9.324511 2.032174 28 6 0 1.349004 9.801971 0.737663 29 6 0 0.392140 10.601092 0.127928 30 6 0 -0.751302 10.927088 0.851521 31 6 0 -0.895477 10.448479 2.144772 32 1 0 4.023662 11.731589 5.978962 33 1 0 0.798782 12.498475 3.461005 34 1 0 0.851649 7.943416 5.351500 35 1 0 -2.242824 8.955950 4.124740 36 1 0 -2.739600 7.103854 8.978918 37 1 0 -0.985790 6.852584 10.484245 38 1 0 0.697611 5.833787 11.965111 39 1 0 3.164684 4.936683 8.549749 40 1 0 1.455258 5.938358 7.061682 41 1 0 1.971916 8.707465 2.479578 42 1 0 0.541086 10.957472 -0.885622 43 1 0 -1.532124 11.548538 0.425907 44 1 0 -0.974357 11.057417 4.872946 45 1 0 -0.277749 10.078350 6.176998 46 1 0 -0.497674 6.482886 3.650284 47 1 0 -2.273082 6.493713 3.600655 48 1 0 -1.346264 7.412250 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892339 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622499 4.241475 4.795728 0.000000 5 N 5.413716 3.860100 5.492018 2.826803 0.000000 6 N 5.915546 5.161157 6.049151 3.047875 1.349132 7 N 7.603654 5.272555 5.338460 4.413812 2.190396 8 N 2.553814 5.229121 7.395236 2.727857 4.349736 9 N 9.344982 12.619596 13.025943 8.920143 10.071270 10 C 7.196425 5.803366 5.916724 3.989203 2.080706 11 C 6.559605 3.969765 5.035150 3.750528 1.344824 12 C 4.052621 3.006065 5.794105 2.422946 1.442306 13 C 4.016752 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900281 2.441551 3.831517 15 C 3.744738 3.803339 5.649019 2.946299 5.024929 16 C 1.735412 4.199872 7.172929 2.922786 4.249574 17 C 1.715008 6.301593 9.520811 4.941145 5.873332 18 C 2.541795 6.309950 8.755333 4.027016 5.291356 19 C 8.184294 11.505240 12.136653 7.887248 9.074460 20 C 3.980050 7.583432 9.425497 4.684663 5.985484 21 C 4.700577 8.667198 10.764128 5.997312 6.957309 22 C 6.075184 9.887782 11.541246 6.875769 7.859539 23 C 6.759743 10.151651 11.114075 6.677720 7.912886 24 C 6.290351 9.249812 9.823162 5.530462 7.073619 25 C 4.973048 7.935985 8.908633 4.401225 6.062577 26 C 5.254621 2.376095 3.627787 2.357451 2.959189 27 C 6.423533 3.626557 2.351142 2.646960 3.573204 28 C 7.602385 4.082314 1.346221 4.033412 4.572803 29 C 7.848040 3.620392 2.355802 4.946215 5.047411 30 C 6.926011 2.346963 3.614025 4.796701 4.630446 31 C 5.593401 1.355755 4.073021 3.684327 3.624073 32 H 7.990434 6.877599 6.529606 4.707145 3.122692 33 H 6.731218 3.350279 4.847949 4.242455 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233338 35 H 2.858691 2.264888 6.244094 3.361105 4.106098 36 H 2.451174 7.213677 10.600532 6.002529 6.791757 37 H 4.426987 8.676880 11.295946 6.500961 7.200591 38 H 6.776863 10.749105 12.581784 7.894615 8.699206 39 H 7.115728 9.692976 9.660288 5.725936 7.413779 40 H 4.911155 7.321454 7.916514 3.567955 5.589976 41 H 6.561847 4.514926 2.593094 2.248156 3.693875 42 H 8.886860 4.508634 2.599507 5.991044 6.010131 43 H 7.367734 2.559751 4.514045 5.766747 5.367460 44 H 4.110095 2.312883 6.126609 3.364782 2.072522 45 H 3.472012 3.844031 6.735884 2.718549 2.046182 46 H 4.221923 4.646854 5.538509 2.603282 5.143156 47 H 3.518563 4.379710 6.626966 3.932862 5.938333 48 H 4.645931 3.475779 4.927471 3.337082 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425364 6.386688 0.000000 9 N 9.077143 11.152911 7.617036 0.000000 10 C 1.321581 1.358163 5.705322 9.840540 0.000000 11 C 2.203459 1.321926 5.619690 11.234675 2.086501 12 C 2.430143 3.594925 3.343250 9.958541 3.466440 13 C 3.268897 4.341826 2.936433 9.933076 4.233642 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704056 6.832741 3.156644 10.327857 6.706622 16 C 4.708184 6.396347 1.304223 8.880048 5.965760 17 C 5.992433 7.999193 2.304994 7.760226 7.312914 18 C 5.202770 7.317327 1.376159 6.856218 6.506596 19 C 8.147453 10.283066 6.471359 1.163318 8.997917 20 C 5.569536 7.799448 2.454855 5.389543 6.791084 21 C 6.456258 8.713638 3.724397 4.831520 7.641278 22 C 7.168997 9.423190 4.867728 3.508992 8.243060 23 C 7.100830 9.303287 5.075133 2.592301 8.073213 24 C 6.302525 8.450100 4.238818 3.509436 7.269133 25 C 5.486482 7.659416 2.858236 4.832346 6.587809 26 C 3.959623 4.231513 4.394710 11.254137 4.543522 27 C 4.289039 4.257690 5.157693 11.404001 4.594875 28 C 5.353857 4.782529 6.512633 12.713150 5.406153 29 C 6.054559 5.257290 7.186386 13.811068 6.099032 30 C 5.826260 5.231705 6.663279 13.696181 6.059645 31 C 4.848688 4.738749 5.331457 12.483466 5.332410 32 H 2.100572 2.150610 6.330391 9.538911 1.081648 33 H 3.230983 2.150299 6.102714 12.178277 3.146632 34 H 3.239359 4.986401 1.873634 8.084748 4.352698 35 H 5.084335 6.086396 3.317776 10.925054 6.119331 36 H 6.856157 8.890906 3.348953 7.721971 8.165996 37 H 6.818415 9.037475 4.065944 5.637458 8.033584 38 H 7.989320 10.229622 5.828168 3.489828 9.034564 39 H 6.575411 8.599305 4.881094 3.491046 7.413897 40 H 5.105336 7.156174 2.511318 5.648467 6.174068 41 H 4.074582 4.326778 4.903108 10.588663 4.388508 42 H 6.991913 5.963143 8.262730 14.809052 6.906850 43 H 6.631303 5.922540 7.425800 14.614669 6.844061 44 H 3.262281 3.968157 4.053134 10.891617 4.125010 45 H 2.526139 4.200784 2.744772 9.134472 3.761671 46 H 5.590171 6.851039 2.959533 9.580969 6.574126 47 H 6.616996 7.836557 3.473138 10.541926 7.684213 48 H 6.029482 6.810234 4.157809 11.271601 6.880566 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323883 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162054 4.732507 4.781470 3.914705 4.691980 18 C 6.617664 4.331330 4.226764 3.662041 4.345549 19 C 10.276570 8.882833 8.851084 8.889264 9.228548 20 C 7.318152 5.298786 5.225767 4.916220 5.464050 21 C 8.292590 6.322796 6.462322 6.129746 6.764066 22 C 9.163268 7.398770 7.523044 7.323997 7.872313 23 C 9.165349 7.597203 7.555395 7.514813 7.903345 24 C 8.293563 6.771879 6.533119 6.569728 6.831554 25 C 7.327765 5.581743 5.284430 5.209910 5.523929 26 C 3.187209 2.502791 1.520213 2.534748 3.001527 27 C 3.555852 3.558566 2.529320 3.631780 3.688247 28 C 4.184577 4.691412 3.804238 4.784251 4.697958 29 C 4.495117 5.048623 4.346950 5.135720 5.138528 30 C 4.203080 4.366668 3.844396 4.425731 4.666687 31 C 3.554321 3.092159 2.557096 3.118721 3.625422 32 H 3.131094 4.453658 5.157683 6.595072 7.551897 33 H 1.080665 2.847931 3.525232 4.801866 5.820933 34 H 4.360267 2.662464 1.921359 2.473356 3.050394 35 H 4.864633 2.745433 2.170177 1.093068 2.158276 36 H 8.080593 5.685869 5.840308 4.953290 5.697772 37 H 8.532670 6.468055 6.753801 6.299240 7.052736 38 H 9.994892 8.253513 8.483008 8.258008 8.858137 39 H 8.549746 7.241468 6.880624 7.045290 7.165103 40 H 6.793946 5.116289 4.578748 4.582249 4.736429 41 H 3.860264 3.802172 2.722792 3.875182 3.838264 42 H 5.319205 6.093755 5.431267 6.189509 6.109921 43 H 4.867442 5.049419 4.694512 5.099546 5.380120 44 H 2.728890 1.090528 2.193459 2.812006 4.226499 45 H 3.310097 1.091126 2.181744 2.752676 4.187708 46 H 5.986652 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716843 1.403169 22 C 5.971915 4.410206 3.771789 2.451260 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202886 6.705507 27 C 4.868909 7.214645 6.516518 10.420477 7.309295 28 C 6.129234 8.515844 7.875813 11.752682 8.693909 29 C 6.577102 8.976994 8.524247 12.810471 9.495459 30 C 5.864676 8.201588 7.933836 12.642359 9.045035 31 C 4.513857 6.829843 6.574512 11.406907 7.713147 32 H 6.755925 7.922117 7.025827 8.792057 7.098691 33 H 5.677230 7.564810 7.155649 11.189725 8.006910 34 H 2.414119 4.133192 3.109912 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163160 38 H 6.862470 5.077763 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026800 2.681295 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648545 6.840816 42 H 7.644917 10.048518 9.604235 13.825682 10.568112 43 H 6.509879 8.765171 8.638858 13.542564 9.826035 44 H 3.360273 5.081045 4.953766 9.799819 6.063673 45 H 2.558333 3.871803 3.485470 8.044572 4.414996 46 H 2.756292 4.798086 4.169254 8.518664 5.050782 47 H 2.703063 4.532834 4.421248 9.433388 5.597162 48 H 3.435157 5.726934 5.397136 10.189872 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968319 9.000099 8.949855 7.850088 6.650117 27 C 8.627754 9.521524 9.269804 8.058636 6.990207 28 C 10.014054 10.905867 10.628788 9.396875 8.355500 29 C 10.780573 11.773515 11.623184 10.445100 9.320354 30 C 10.267469 11.363729 11.377371 10.291973 9.074164 31 C 8.911810 10.034684 10.111073 9.076991 7.824278 32 H 7.857754 8.288995 8.012302 7.262505 6.775593 33 H 9.011317 9.968472 10.027290 9.136146 8.088007 34 H 5.030853 5.921356 5.768619 4.661692 3.471561 35 H 6.797869 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290414 37 H 1.085446 2.135551 3.391005 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175355 8.952805 8.569354 7.307108 6.342388 42 H 11.859163 12.839659 12.659855 11.461977 10.360766 43 H 11.003047 12.152183 12.248666 11.208360 9.956995 44 H 7.009282 8.164474 8.485029 7.726631 6.497984 45 H 5.333820 6.431477 6.739755 6.042061 4.861268 46 H 6.415248 7.394215 7.256329 6.089873 4.862525 47 H 6.811408 7.960728 8.092715 7.110436 5.798618 48 H 7.818391 8.910810 8.889418 7.764967 6.488757 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510040 5.415704 6.192611 6.978579 7.052528 33 H 3.027598 3.504087 3.871753 3.856789 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271860 8.290301 9.587221 10.018907 9.199187 37 H 8.272507 9.073960 10.447297 11.099698 10.461642 38 H 9.975715 10.540557 11.925870 12.764771 12.310684 39 H 8.076076 8.098259 9.380640 10.521387 10.511071 40 H 5.840833 6.068430 7.411613 8.423078 8.265738 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906599 4.958905 4.029715 45 H 3.453155 4.465323 5.684107 6.108457 5.413438 46 H 3.330103 3.685630 4.786430 5.491665 5.258168 47 H 4.009353 4.749057 5.679859 6.002815 5.434000 48 H 2.665141 3.207538 3.967089 4.283919 3.886528 31 32 33 34 35 31 C 0.000000 32 H 6.367520 0.000000 33 H 2.967401 4.162700 0.000000 34 H 4.428419 4.980526 4.932072 0.000000 35 H 2.821925 7.100082 4.716078 3.479358 0.000000 36 H 7.828976 8.726820 8.489373 5.173017 5.219205 37 H 9.082149 8.318467 9.186223 5.559782 6.815247 38 H 10.966876 9.037736 10.805005 6.943638 8.936749 39 H 9.374889 7.315569 9.416661 4.961791 8.060792 40 H 7.074118 6.428881 7.512055 2.703576 5.604222 41 H 3.371227 5.059711 4.087934 3.175956 4.531262 42 H 3.392060 7.736285 4.618903 6.934167 6.071241 43 H 2.137743 7.857270 3.943009 6.552919 4.572524 44 H 2.796419 5.163136 2.685935 3.641472 2.566123 45 H 4.096026 4.612435 3.793751 2.552436 3.055006 46 H 4.260369 7.308496 6.156618 2.616860 3.063773 47 H 4.433685 8.528815 6.746334 3.864070 2.517577 48 H 3.080084 7.765534 5.621135 3.718299 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324865 0.000000 38 H 4.727032 2.462671 0.000000 39 H 6.304077 4.963808 4.307660 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732886 9.992857 7.244892 5.378713 42 H 11.087039 12.184225 13.835389 11.496060 9.443879 43 H 9.714280 11.113984 13.068410 11.479262 9.188693 44 H 5.967056 7.011949 8.965522 8.253116 6.074402 45 H 4.770649 5.427639 7.243610 6.626993 4.574441 46 H 5.814307 6.861338 8.425341 6.309387 3.968386 47 H 5.432829 7.012113 8.900823 7.515795 5.117386 48 H 6.732152 8.111851 9.907824 8.018697 5.635107 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955473 4.508710 0.000000 45 H 4.539959 7.164073 6.067121 1.773242 0.000000 46 H 3.523944 6.455648 6.093237 4.759040 4.400001 47 H 4.917063 6.926136 6.014923 4.912516 4.844432 48 H 3.562902 5.188873 4.586885 4.420660 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969762095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425727870 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.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 3.77D-15 for 390. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 390. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3335 927. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000172 -0.000003057 -0.000001846 2 9 -0.000000509 -0.000001539 -0.000000988 3 9 0.000002190 0.000002694 0.000001282 4 8 0.000000625 0.000000872 0.000000192 5 7 -0.000002193 0.000000761 0.000000759 6 7 -0.000002053 0.000001285 0.000001342 7 7 -0.000002767 0.000002035 0.000001854 8 7 0.000000374 -0.000000939 -0.000000694 9 7 0.000000057 0.000001893 0.000001151 10 6 -0.000002760 0.000002451 0.000002067 11 6 -0.000002356 0.000001233 0.000001358 12 6 -0.000001437 -0.000000494 0.000000013 13 6 0.000000207 -0.000000095 -0.000000115 14 6 0.000000741 -0.000001332 -0.000000938 15 6 0.000002302 -0.000001029 -0.000001080 16 6 0.000000323 -0.000001659 -0.000001192 17 6 -0.000000451 -0.000002550 -0.000001637 18 6 -0.000000013 -0.000001406 -0.000000791 19 6 0.000000151 0.000001311 0.000000873 20 6 0.000000010 -0.000000718 -0.000000400 21 6 -0.000000736 -0.000001084 -0.000000643 22 6 -0.000000583 -0.000000511 -0.000000192 23 6 -0.000000026 0.000000653 0.000000445 24 6 0.000000766 0.000001043 0.000000528 25 6 0.000000764 0.000000345 0.000000078 26 6 0.000000560 0.000000204 0.000000106 27 6 0.000001290 0.000001280 0.000000534 28 6 0.000001317 0.000001678 0.000000869 29 6 0.000001185 0.000000923 0.000000357 30 6 0.000000544 -0.000000178 -0.000000220 31 6 0.000000065 -0.000000418 -0.000000369 32 1 -0.000003016 0.000003038 0.000002502 33 1 -0.000002287 0.000000735 0.000000924 34 1 0.000000566 0.000000382 0.000000277 35 1 0.000000343 -0.000001977 -0.000001327 36 1 -0.000000654 -0.000003194 -0.000001910 37 1 -0.000001312 -0.000001932 -0.000000998 38 1 -0.000001253 -0.000000757 -0.000000249 39 1 0.000001353 0.000001876 0.000000952 40 1 0.000001310 0.000000693 0.000000153 41 1 0.000001465 0.000001872 0.000000938 42 1 0.000001375 0.000001221 0.000000546 43 1 0.000000163 -0.000000754 -0.000000507 44 1 -0.000001830 -0.000001019 -0.000000317 45 1 -0.000001700 -0.000000585 -0.000000017 46 1 0.000002725 -0.000000413 -0.000000795 47 1 0.000002727 -0.000001922 -0.000001763 48 1 0.000002609 -0.000000917 -0.000001113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003194 RMS 0.000001352 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 0.000000046 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= -3.68D-11 DEPred=-9.66D-12 R= 3.81D+00 Trust test= 3.81D+00 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-3.19469200D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976480D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 -0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 -0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 -0.00000 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D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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=-9.984925D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983393 6.705351 2 9 0 -2.015820 10.796386 2.824369 3 9 0 2.461921 9.478500 0.052750 4 8 0 1.049063 8.394232 4.505522 5 7 0 1.083581 11.158343 5.096596 6 7 0 2.107078 10.873411 5.928116 7 7 0 2.704420 12.485606 4.456995 8 7 0 -0.529294 7.361546 6.476198 9 7 0 3.815243 4.266424 11.913516 10 6 0 3.051368 11.696196 5.506313 11 6 0 1.457777 12.111897 4.225239 12 6 0 -0.144641 10.403713 5.144057 13 6 0 -0.084435 9.167517 4.203926 14 6 0 -1.387741 8.321467 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201485 7.296354 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738413 11.211702 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089772 6.418182 10.052229 22 6 0 0.857431 5.854169 10.892029 23 6 0 2.034939 5.317650 10.349718 24 6 0 2.252408 5.352670 8.964998 25 6 0 1.295650 5.915980 8.134338 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202558 9.324516 2.032184 28 6 0 1.349019 9.801978 0.737675 29 6 0 0.392156 10.601096 0.127937 30 6 0 -0.751291 10.927087 0.851524 31 6 0 -0.895472 10.448476 2.144773 32 1 0 4.023669 11.731608 5.978899 33 1 0 0.798729 12.498505 3.461023 34 1 0 0.851650 7.943409 5.351502 35 1 0 -2.242823 8.955945 4.124740 36 1 0 -2.739597 7.103867 8.978926 37 1 0 -0.985775 6.852613 10.484251 38 1 0 0.697624 5.833809 11.965115 39 1 0 3.164662 4.936639 8.549746 40 1 0 1.455238 5.938322 7.061680 41 1 0 1.971926 8.707471 2.479591 42 1 0 0.541105 10.957479 -0.885612 43 1 0 -1.532113 11.548535 0.425907 44 1 0 -0.974364 11.057406 4.872955 45 1 0 -0.277739 10.078346 6.177003 46 1 0 -0.497669 6.482883 3.650289 47 1 0 -2.273076 6.493707 3.600656 48 1 0 -1.346258 7.412245 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413712 3.860093 5.492001 2.826812 0.000000 6 N 5.915558 5.161150 6.049100 3.047867 1.349132 7 N 7.603649 5.272533 5.338433 4.413831 2.190396 8 N 2.553814 5.229124 7.395237 2.727859 4.349751 9 N 9.344982 12.619599 13.025935 8.920141 10.071292 10 C 7.196434 5.803350 5.916668 3.989207 2.080706 11 C 6.559592 3.969746 5.035151 3.750552 1.344824 12 C 4.052613 3.006070 5.794100 2.422946 1.442306 13 C 4.016749 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744745 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199873 7.172932 2.922787 4.249579 17 C 1.715008 6.301592 9.520812 4.941143 5.873333 18 C 2.541795 6.309951 8.755333 4.027016 5.291365 19 C 8.184294 11.505244 12.136646 7.887247 9.074480 20 C 3.980050 7.583434 9.425495 4.684663 5.985499 21 C 4.700578 8.667197 10.764119 5.997306 6.957311 22 C 6.075185 9.887782 11.541236 6.875763 7.859545 23 C 6.759742 10.151654 11.114069 6.677720 7.912905 24 C 6.290350 9.249819 9.823163 5.530467 7.073650 25 C 4.973047 7.935992 8.908636 4.401232 6.062608 26 C 5.254620 2.376096 3.627787 2.357450 2.959180 27 C 6.423534 3.626557 2.351142 2.646958 3.573191 28 C 7.602387 4.082313 1.346221 4.033409 4.572786 29 C 7.848042 3.620391 2.355802 4.946214 5.047392 30 C 6.926012 2.346963 3.614024 4.796700 4.630429 31 C 5.593400 1.355755 4.073021 3.684327 3.624061 32 H 7.990449 6.877582 6.529532 4.707144 3.122693 33 H 6.731195 3.350257 4.847985 4.242487 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233352 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213676 10.600532 6.002527 6.791756 37 H 4.426989 8.676874 11.295933 6.500950 7.200582 38 H 6.776864 10.749102 12.581771 7.894606 8.699206 39 H 7.115727 9.692985 9.660294 5.725946 7.413820 40 H 4.911152 7.321464 7.916525 3.567971 5.590018 41 H 6.561847 4.514926 2.593094 2.248153 3.693865 42 H 8.886863 4.508634 2.599507 5.991042 6.010111 43 H 7.367734 2.559750 4.514045 5.766746 5.367443 44 H 4.110074 2.312891 6.126612 3.364782 2.072521 45 H 3.472011 3.844043 6.735876 2.718546 2.046183 46 H 4.221930 4.646853 5.538518 2.603279 5.143159 47 H 3.518574 4.379709 6.626976 3.932860 5.938334 48 H 4.645936 3.475776 4.927483 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425386 6.386711 0.000000 9 N 9.077175 11.152963 7.617035 0.000000 10 C 1.321581 1.358163 5.705349 9.840593 0.000000 11 C 2.203459 1.321926 5.619706 11.234709 2.086501 12 C 2.430144 3.594924 3.343252 9.958542 3.466441 13 C 3.268888 4.341828 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690470 15 C 5.704050 6.832742 3.156641 10.327851 6.706619 16 C 4.708197 6.396355 1.304223 8.880047 5.965773 17 C 5.992453 7.999200 2.304994 7.760226 7.312933 18 C 5.202795 7.317347 1.376159 6.856218 6.506624 19 C 8.147486 10.283115 6.471358 1.163318 8.997968 20 C 5.569565 7.799479 2.454855 5.389542 6.791121 21 C 6.456278 8.713655 3.724395 4.831521 7.641305 22 C 7.169020 9.423216 4.867727 3.508992 8.243093 23 C 7.100863 9.303332 5.075132 2.592301 8.073262 24 C 6.302567 8.450159 4.238818 3.509436 7.269193 25 C 5.486524 7.659469 2.858236 4.832346 6.587864 26 C 3.959598 4.231500 4.394711 11.254135 4.543498 27 C 4.288999 4.257675 5.157694 11.403996 4.594838 28 C 5.353811 4.782501 6.512634 12.713144 5.406103 29 C 6.054518 5.257252 7.186388 13.811063 6.098982 30 C 5.826229 5.231668 6.663281 13.696179 6.059604 31 C 4.848665 4.738723 5.331459 12.483466 5.332382 32 H 2.100572 2.150609 6.330420 9.538977 1.081648 33 H 3.230984 2.150299 6.102726 12.178306 3.146632 34 H 3.239365 4.986427 1.873636 8.084746 4.352715 35 H 5.084337 6.086388 3.317776 10.925054 6.119328 36 H 6.856177 8.890911 3.348953 7.721970 8.166015 37 H 6.818426 9.037476 4.065942 5.637459 8.033598 38 H 7.989337 10.229638 5.828167 3.489829 9.034590 39 H 6.575460 8.599379 4.881095 3.491045 7.413968 40 H 5.105386 7.156240 2.511319 5.648467 6.174132 41 H 4.074540 4.326775 4.903109 10.588656 4.388475 42 H 6.991868 5.963100 8.262732 14.809047 6.906795 43 H 6.631275 5.922499 7.425802 14.614668 6.844021 44 H 3.262285 3.968152 4.053129 10.891615 4.125010 45 H 2.526148 4.200786 2.744777 9.134468 3.761677 46 H 5.590164 6.851047 2.959529 9.580961 6.574125 47 H 6.616995 7.836558 3.473134 10.541919 7.684212 48 H 6.029469 6.810228 4.157806 11.271595 6.880554 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323890 1.554237 0.000000 14 C 4.741923 2.545060 1.562886 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953081 2.505770 1.501871 2.481056 17 C 7.162050 4.732499 4.781467 3.914705 4.691984 18 C 6.617674 4.331328 4.226763 3.662040 4.345549 19 C 10.276602 8.882834 8.851083 8.889262 9.228542 20 C 7.318170 5.298785 5.225766 4.916220 5.464048 21 C 8.292594 6.322786 6.462316 6.129744 6.764066 22 C 9.163279 7.398762 7.523039 7.323995 7.872312 23 C 9.165378 7.597204 7.555394 7.514811 7.903340 24 C 8.293607 6.771888 6.533123 6.569727 6.831546 25 C 7.327805 5.581753 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555858 3.558562 2.529320 3.631784 3.688253 28 C 4.184573 4.691408 3.804238 4.784255 4.697966 29 C 4.495103 5.048621 4.346950 5.135724 5.138535 30 C 4.203060 4.366668 3.844397 4.425734 4.666690 31 C 3.554306 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157675 6.595073 7.551891 33 H 1.080665 2.847929 3.525247 4.801867 5.820943 34 H 4.360292 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080585 5.685860 5.840305 4.953290 5.697777 37 H 8.532658 6.468036 6.753790 6.299237 7.052738 38 H 9.994894 8.253500 8.483000 8.258005 8.858137 39 H 8.549803 7.241484 6.880632 7.045290 7.165093 40 H 6.794000 5.116308 4.578760 4.582250 4.736418 41 H 3.860279 3.802167 2.722791 3.875185 3.838270 42 H 5.319189 6.093752 5.431267 6.189513 6.109928 43 H 4.867417 5.049420 4.694513 5.099549 5.380123 44 H 2.728882 1.090528 2.193458 2.811999 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986664 4.210568 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451290 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420473 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976995 8.524248 12.810468 9.495459 30 C 5.864678 8.201588 7.933837 12.642358 9.045035 31 C 4.513858 6.829842 6.574512 11.406907 7.713147 32 H 6.755942 7.922145 7.025863 8.792122 7.098738 33 H 5.677229 7.564796 7.155651 11.189752 8.006921 34 H 2.414120 4.133192 3.109912 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611604 2.942187 37 H 4.824490 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077765 4.648322 2.672958 3.409025 39 H 6.175169 5.882378 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648539 6.840813 42 H 7.644920 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765171 8.638859 13.542563 9.826035 44 H 3.360263 5.081027 4.953755 9.799815 6.063665 45 H 2.558338 3.871799 3.485469 8.044568 4.414994 46 H 2.756293 4.798091 4.169255 8.518657 5.050779 47 H 2.703064 4.532841 4.421249 9.433381 5.597160 48 H 3.435157 5.726937 5.397136 10.189866 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850092 6.650122 27 C 8.627747 9.521516 9.269800 8.058638 6.990212 28 C 10.014046 10.905859 10.628784 9.396877 8.355504 29 C 10.780566 11.773508 11.623182 10.445103 9.320358 30 C 10.267464 11.363725 11.377370 10.291977 9.074169 31 C 8.911806 10.034680 10.111073 9.076996 7.824284 32 H 7.857793 8.289042 8.012364 7.262576 6.775658 33 H 9.011313 9.968475 10.027313 9.136185 8.088043 34 H 5.030848 5.921351 5.768617 4.661696 3.471567 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175346 8.952795 8.569350 7.307110 6.342391 42 H 11.859157 12.839653 12.659852 11.461979 10.360770 43 H 11.003043 12.152179 12.248666 11.208364 9.956999 44 H 7.009264 8.164460 8.485025 7.726635 6.497988 45 H 5.333808 6.431466 6.739752 6.042067 4.861276 46 H 6.415248 7.394213 7.256323 6.089864 4.862517 47 H 6.811411 7.960729 8.092710 7.110425 5.798608 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510010 5.415655 6.192548 6.978517 7.052480 33 H 3.027616 3.504121 3.871782 3.856802 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062022 4.101708 36 H 7.271858 8.290300 9.587221 10.018907 9.199187 37 H 8.272497 9.073948 10.447285 11.099688 10.461633 38 H 9.975706 10.540546 11.925858 12.764762 12.310676 39 H 8.076084 8.098266 9.380646 10.521394 10.511078 40 H 5.840843 6.068441 7.411623 8.423087 8.265747 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958911 4.029722 45 H 3.453155 4.465318 5.684101 6.108456 5.413441 46 H 3.330104 3.685636 4.786436 5.491670 5.258171 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207546 3.967098 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367488 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980540 4.932100 0.000000 35 H 2.821927 7.100080 4.716067 3.479359 0.000000 36 H 7.828975 8.726850 8.489353 5.173016 5.219205 37 H 9.082141 8.318493 9.186201 5.559773 6.815245 38 H 10.966869 9.037776 10.804998 6.943631 8.936747 39 H 9.374897 7.315651 9.416716 4.961799 8.060793 40 H 7.074128 6.428952 7.512106 2.703590 5.604223 41 H 3.371227 5.059665 4.087975 3.175953 4.531265 42 H 3.392061 7.736216 4.618914 6.934166 6.071246 43 H 2.137743 7.857223 3.942994 6.552919 4.572526 44 H 2.796426 5.163138 2.685922 3.641471 2.566116 45 H 4.096031 4.612443 3.793745 2.552435 3.055016 46 H 4.260370 7.308491 6.156637 2.616855 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765517 5.621147 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727035 2.462672 0.000000 39 H 6.304074 4.963808 4.307660 0.000000 40 H 4.757202 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732873 9.992845 7.244899 5.378725 42 H 11.087040 12.184215 13.835378 11.496066 9.443888 43 H 9.714280 11.113976 13.068403 11.479269 9.188702 44 H 5.967036 7.011923 8.965503 8.253127 6.074414 45 H 4.770644 5.427620 7.243595 6.627004 4.574457 46 H 5.814313 6.861340 8.425341 6.309375 3.968372 47 H 5.432838 7.012122 8.900827 7.515780 5.117369 48 H 6.732157 8.111853 9.907823 8.018688 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523950 6.455654 6.093238 4.759035 4.400002 47 H 4.917070 6.926145 6.014927 4.912509 4.844438 48 H 3.562910 5.188881 4.586887 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970330613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426296031 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.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 3.33D-15 for 2748. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2748. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3617 722. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003002 -0.000001951 2 9 -0.000000485 -0.000001569 -0.000000809 3 9 0.000002064 0.000002702 0.000001352 4 8 0.000000636 0.000000655 0.000000534 5 7 -0.000001887 0.000000658 0.000000884 6 7 -0.000002397 0.000001549 0.000001413 7 7 -0.000002915 0.000002292 0.000002025 8 7 0.000000505 -0.000000874 -0.000000599 9 7 0.000000099 0.000001894 0.000001190 10 6 -0.000002667 0.000002136 0.000001937 11 6 -0.000002341 0.000001112 0.000001034 12 6 -0.000001424 -0.000000234 0.000000087 13 6 0.000000080 -0.000000210 -0.000000117 14 6 0.000000785 -0.000001232 -0.000001005 15 6 0.000002304 -0.000001201 -0.000001251 16 6 0.000000396 -0.000001581 -0.000001046 17 6 -0.000000280 -0.000002611 -0.000001533 18 6 0.000000027 -0.000001432 -0.000001021 19 6 0.000000233 0.000001198 0.000000985 20 6 0.000000011 -0.000000718 -0.000000523 21 6 -0.000000705 -0.000001142 -0.000000563 22 6 -0.000000932 -0.000000339 -0.000000083 23 6 0.000000071 0.000000652 0.000000289 24 6 0.000000806 0.000001061 0.000000353 25 6 0.000000705 0.000000419 0.000000097 26 6 0.000000461 0.000000227 -0.000000020 27 6 0.000001098 0.000001323 0.000000657 28 6 0.000001645 0.000001611 0.000000650 29 6 0.000001094 0.000000935 0.000000402 30 6 0.000000408 -0.000000138 -0.000000178 31 6 0.000000274 -0.000000561 -0.000000343 32 1 -0.000002988 0.000003042 0.000002573 33 1 -0.000002269 0.000000702 0.000000906 34 1 0.000000529 0.000000530 0.000000097 35 1 0.000000374 -0.000001946 -0.000001333 36 1 -0.000000761 -0.000003180 -0.000001912 37 1 -0.000001308 -0.000001977 -0.000000990 38 1 -0.000001252 -0.000000791 -0.000000220 39 1 0.000001395 0.000001884 0.000000944 40 1 0.000001336 0.000000674 0.000000220 41 1 0.000001465 0.000001887 0.000000906 42 1 0.000001399 0.000001227 0.000000488 43 1 0.000000185 -0.000000744 -0.000000519 44 1 -0.000001829 -0.000000999 -0.000000271 45 1 -0.000001715 -0.000000691 -0.000000124 46 1 0.000002702 -0.000000399 -0.000000785 47 1 0.000002734 -0.000001882 -0.000001744 48 1 0.000002602 -0.000000918 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003180 RMS 0.000001354 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 0.000000051 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= 7.59D-11 DEPred=-9.98D-12 R=-7.61D+00 Trust test=-7.61D+00 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.82295737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -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 0.000123 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.166236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983384 6.705345 2 9 0 -2.015821 10.796395 2.824374 3 9 0 2.461899 9.478485 0.052732 4 8 0 1.049061 8.394237 4.505518 5 7 0 1.083590 11.158335 5.096603 6 7 0 2.107065 10.873408 5.928151 7 7 0 2.704453 12.485576 4.457019 8 7 0 -0.529292 7.361555 6.476196 9 7 0 3.815250 4.266442 11.913519 10 6 0 3.051371 11.696178 5.506356 11 6 0 1.457813 12.111872 4.225239 12 6 0 -0.144640 10.403718 5.144053 13 6 0 -0.084436 9.167521 4.203922 14 6 0 -1.387742 8.321472 4.371862 15 6 0 -1.376301 7.099210 3.446650 16 6 0 -1.519538 7.873715 5.799364 17 6 0 -2.201486 7.296345 8.061287 18 6 0 -0.888085 7.035865 7.764221 19 6 0 3.016505 4.738428 11.211703 20 6 0 0.111995 6.451378 8.664037 21 6 0 -0.089780 6.418168 10.052225 22 6 0 0.857424 5.854158 10.892026 23 6 0 2.034944 5.317661 10.349718 24 6 0 2.252423 5.352700 8.965000 25 6 0 1.295664 5.916006 8.134339 26 6 0 0.061835 9.644873 2.768030 27 6 0 1.202547 9.324511 2.032174 28 6 0 1.349003 9.801970 0.737663 29 6 0 0.392140 10.601091 0.127928 30 6 0 -0.751302 10.927088 0.851520 31 6 0 -0.895477 10.448480 2.144772 32 1 0 4.023662 11.731590 5.978964 33 1 0 0.798785 12.498473 3.461002 34 1 0 0.851649 7.943417 5.351500 35 1 0 -2.242824 8.955951 4.124740 36 1 0 -2.739600 7.103853 8.978918 37 1 0 -0.985792 6.852580 10.484245 38 1 0 0.697609 5.833783 11.965111 39 1 0 3.164686 4.936687 8.549750 40 1 0 1.455260 5.938362 7.061682 41 1 0 1.971915 8.707464 2.479578 42 1 0 0.541085 10.957471 -0.885623 43 1 0 -1.532124 11.548538 0.425906 44 1 0 -0.974356 11.057418 4.872946 45 1 0 -0.277749 10.078351 6.176998 46 1 0 -0.497675 6.482886 3.650285 47 1 0 -2.273082 6.493714 3.600655 48 1 0 -1.346265 7.412250 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892339 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622500 4.241475 4.795728 0.000000 5 N 5.413717 3.860100 5.492019 2.826803 0.000000 6 N 5.915546 5.161158 6.049154 3.047876 1.349132 7 N 7.603655 5.272556 5.338461 4.413811 2.190396 8 N 2.553814 5.229121 7.395236 2.727857 4.349736 9 N 9.344983 12.619597 13.025944 8.920143 10.071270 10 C 7.196426 5.803367 5.916727 3.989203 2.080706 11 C 6.559606 3.969765 5.035150 3.750527 1.344824 12 C 4.052622 3.006064 5.794105 2.422946 1.442306 13 C 4.016752 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900280 2.441551 3.831517 15 C 3.744738 3.803340 5.649019 2.946300 5.024929 16 C 1.735412 4.199872 7.172928 2.922786 4.249574 17 C 1.715008 6.301593 9.520811 4.941145 5.873332 18 C 2.541795 6.309950 8.755333 4.027016 5.291356 19 C 8.184294 11.505241 12.136654 7.887249 9.074460 20 C 3.980050 7.583432 9.425497 4.684663 5.985484 21 C 4.700577 8.667199 10.764129 5.997313 6.957310 22 C 6.075184 9.887783 11.541247 6.875770 7.859540 23 C 6.759743 10.151651 11.114075 6.677721 7.912886 24 C 6.290351 9.249811 9.823162 5.530461 7.073617 25 C 4.973048 7.935985 8.908632 4.401224 6.062576 26 C 5.254621 2.376095 3.627787 2.357451 2.959190 27 C 6.423533 3.626557 2.351142 2.646961 3.573205 28 C 7.602385 4.082314 1.346221 4.033412 4.572804 29 C 7.848040 3.620392 2.355802 4.946216 5.047411 30 C 6.926011 2.346963 3.614025 4.796701 4.630446 31 C 5.593401 1.355755 4.073021 3.684327 3.624074 32 H 7.990434 6.877600 6.529610 4.707146 3.122692 33 H 6.731220 3.350279 4.847946 4.242453 2.133606 34 H 4.078724 4.769511 5.746850 0.978721 3.233337 35 H 2.858691 2.264888 6.244094 3.361105 4.106098 36 H 2.451174 7.213677 10.600532 6.002529 6.791758 37 H 4.426987 8.676881 11.295947 6.500962 7.200594 38 H 6.776863 10.749106 12.581786 7.894616 8.699208 39 H 7.115728 9.692975 9.660287 5.725934 7.413777 40 H 4.911155 7.321453 7.916513 3.567953 5.589973 41 H 6.561847 4.514926 2.593094 2.248156 3.693876 42 H 8.886860 4.508634 2.599507 5.991044 6.010132 43 H 7.367734 2.559751 4.514045 5.766747 5.367460 44 H 4.110096 2.312883 6.126610 3.364782 2.072522 45 H 3.472013 3.844030 6.735884 2.718549 2.046182 46 H 4.221922 4.646854 5.538508 2.603282 5.143156 47 H 3.518562 4.379711 6.626965 3.932862 5.938333 48 H 4.645930 3.475780 4.927470 3.337082 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425364 6.386687 0.000000 9 N 9.077143 11.152910 7.617036 0.000000 10 C 1.321581 1.358163 5.705322 9.840540 0.000000 11 C 2.203459 1.321926 5.619689 11.234675 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268898 4.341826 2.936433 9.933076 4.233643 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704057 6.832740 3.156645 10.327858 6.706623 16 C 4.708184 6.396347 1.304223 8.880049 5.965760 17 C 5.992433 7.999193 2.304994 7.760226 7.312914 18 C 5.202770 7.317326 1.376159 6.856218 6.506596 19 C 8.147453 10.283066 6.471360 1.163318 8.997916 20 C 5.569536 7.799447 2.454855 5.389543 6.791083 21 C 6.456259 8.713639 3.724397 4.831521 7.641279 22 C 7.168998 9.423191 4.867728 3.508992 8.243061 23 C 7.100829 9.303286 5.075133 2.592301 8.073212 24 C 6.302523 8.450097 4.238818 3.509437 7.269130 25 C 5.486480 7.659413 2.858235 4.832347 6.587806 26 C 3.959625 4.231513 4.394710 11.254138 4.543524 27 C 4.289041 4.257690 5.157693 11.404002 4.594877 28 C 5.353859 4.782530 6.512633 12.713151 5.406155 29 C 6.054561 5.257291 7.186386 13.811068 6.099034 30 C 5.826261 5.231706 6.663279 13.696182 6.059646 31 C 4.848689 4.738750 5.331457 12.483467 5.332411 32 H 2.100572 2.150610 6.330390 9.538910 1.081648 33 H 3.230984 2.150299 6.102713 12.178277 3.146632 34 H 3.239359 4.986400 1.873634 8.084749 4.352698 35 H 5.084335 6.086396 3.317776 10.925055 6.119331 36 H 6.856157 8.890907 3.348953 7.721971 8.165996 37 H 6.818417 9.037478 4.065944 5.637458 8.033586 38 H 7.989322 10.229624 5.828169 3.489828 9.034566 39 H 6.575408 8.599301 4.881094 3.491046 7.413893 40 H 5.105333 7.156169 2.511318 5.648468 6.174063 41 H 4.074584 4.326779 4.903108 10.588664 4.388510 42 H 6.991915 5.963144 8.262729 14.809053 6.906853 43 H 6.631304 5.922541 7.425800 14.614670 6.844062 44 H 3.262281 3.968157 4.053135 10.891618 4.125010 45 H 2.526139 4.200784 2.744772 9.134473 3.761671 46 H 5.590172 6.851038 2.959533 9.580970 6.574127 47 H 6.616997 7.836557 3.473138 10.541927 7.684213 48 H 6.029483 6.810233 4.157809 11.271602 6.880567 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323882 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810782 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953082 2.505770 1.501871 2.481056 17 C 7.162055 4.732508 4.781470 3.914705 4.691979 18 C 6.617665 4.331331 4.226765 3.662041 4.345549 19 C 10.276570 8.882834 8.851085 8.889264 9.228548 20 C 7.318152 5.298787 5.225767 4.916220 5.464050 21 C 8.292592 6.322798 6.462323 6.129746 6.764066 22 C 9.163269 7.398772 7.523045 7.323998 7.872313 23 C 9.165349 7.597204 7.555395 7.514813 7.903345 24 C 8.293561 6.771878 6.533118 6.569728 6.831554 25 C 7.327763 5.581742 5.284430 5.209910 5.523930 26 C 3.187209 2.502791 1.520213 2.534747 3.001527 27 C 3.555852 3.558566 2.529321 3.631780 3.688247 28 C 4.184577 4.691412 3.804238 4.784251 4.697958 29 C 4.495118 5.048624 4.346950 5.135720 5.138528 30 C 4.203080 4.366668 3.844396 4.425731 4.666687 31 C 3.554321 3.092159 2.557097 3.118721 3.625422 32 H 3.131094 4.453658 5.157683 6.595072 7.551898 33 H 1.080665 2.847931 3.525231 4.801865 5.820932 34 H 4.360266 2.662463 1.921359 2.473356 3.050394 35 H 4.864633 2.745433 2.170177 1.093068 2.158276 36 H 8.080594 5.685870 5.840309 4.953289 5.697771 37 H 8.532673 6.468057 6.753803 6.299240 7.052735 38 H 9.994895 8.253515 8.483009 8.258008 8.858137 39 H 8.549742 7.241467 6.880623 7.045290 7.165103 40 H 6.793942 5.116287 4.578747 4.582249 4.736430 41 H 3.860263 3.802173 2.722792 3.875181 3.838263 42 H 5.319205 6.093755 5.431267 6.189508 6.109921 43 H 4.867443 5.049419 4.694512 5.099546 5.380120 44 H 2.728891 1.090528 2.193459 2.812006 4.226499 45 H 3.310098 1.091126 2.181744 2.752675 4.187708 46 H 5.986651 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226226 0.000000 21 C 4.716954 3.032216 2.500760 3.716843 1.403169 22 C 5.971915 4.410206 3.771789 2.451261 2.424102 23 C 6.314545 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202887 6.705507 27 C 4.868909 7.214645 6.516518 10.420478 7.309296 28 C 6.129234 8.515844 7.875813 11.752683 8.693909 29 C 6.577102 8.976994 8.524247 12.810472 9.495459 30 C 5.864676 8.201588 7.933836 12.642360 9.045035 31 C 4.513857 6.829843 6.574512 11.406908 7.713147 32 H 6.755925 7.922117 7.025827 8.792056 7.098690 33 H 5.677230 7.564812 7.155649 11.189725 8.006910 34 H 2.414118 4.133193 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611605 2.942188 37 H 4.824491 2.746919 2.727942 4.584454 2.163160 38 H 6.862470 5.077763 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026800 2.681295 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648546 6.840816 42 H 7.644917 10.048518 9.604235 13.825683 10.568112 43 H 6.509879 8.765171 8.638858 13.542564 9.826035 44 H 3.360274 5.081047 4.953767 9.799819 6.063674 45 H 2.558333 3.871804 3.485471 8.044572 4.414997 46 H 2.756292 4.798086 4.169254 8.518665 5.050782 47 H 2.703063 4.532833 4.421247 9.433388 5.597161 48 H 3.435157 5.726933 5.397136 10.189872 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968319 9.000100 8.949856 7.850087 6.650117 27 C 8.627755 9.521525 9.269804 8.058635 6.990207 28 C 10.014054 10.905868 10.628789 9.396874 8.355500 29 C 10.780573 11.773516 11.623185 10.445099 9.320353 30 C 10.267470 11.363730 11.377372 10.291973 9.074164 31 C 8.911811 10.034685 10.111073 9.076991 7.824278 32 H 7.857755 8.288996 8.012301 7.262502 6.775590 33 H 9.011319 9.968474 10.027290 9.136144 8.088005 34 H 5.030854 5.921357 5.768619 4.661691 3.471561 35 H 6.797869 8.064045 8.383722 7.524545 6.151345 36 H 2.940017 4.261491 5.278811 5.290277 4.290414 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175356 8.952806 8.569355 7.307108 6.342387 42 H 11.859164 12.839660 12.659856 11.461976 10.360765 43 H 11.003048 12.152184 12.248667 11.208360 9.956994 44 H 7.009283 8.164475 8.485030 7.726631 6.497984 45 H 5.333822 6.431478 6.739755 6.042061 4.861267 46 H 6.415248 7.394215 7.256329 6.089873 4.862526 47 H 6.811407 7.960728 8.092715 7.110436 5.798619 48 H 7.818391 8.910810 8.889419 7.764968 6.488757 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510042 5.415706 6.192614 6.978582 7.052530 33 H 3.027596 3.504085 3.871750 3.856787 3.417809 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008918 5.062018 4.101705 36 H 7.271860 8.290302 9.587221 10.018907 9.199187 37 H 8.272509 9.073962 10.447298 11.099700 10.461643 38 H 9.975716 10.540559 11.925871 12.764773 12.310685 39 H 8.076075 8.098258 9.380639 10.521386 10.511070 40 H 5.840831 6.068428 7.411611 8.423076 8.265737 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906599 4.958905 4.029715 45 H 3.453155 4.465323 5.684107 6.108457 5.413438 46 H 3.330103 3.685630 4.786429 5.491664 5.258168 47 H 4.009353 4.749057 5.679858 6.002815 5.434000 48 H 2.665141 3.207538 3.967088 4.283919 3.886528 31 32 33 34 35 31 C 0.000000 32 H 6.367522 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980526 4.932070 0.000000 35 H 2.821925 7.100082 4.716078 3.479358 0.000000 36 H 7.828976 8.726820 8.489375 5.173017 5.219205 37 H 9.082151 8.318469 9.186227 5.559783 6.815248 38 H 10.966877 9.037738 10.805007 6.943640 8.936749 39 H 9.374888 7.315564 9.416658 4.961791 8.060791 40 H 7.074117 6.428877 7.512051 2.703574 5.604221 41 H 3.371227 5.059714 4.087931 3.175957 4.531262 42 H 3.392060 7.736288 4.618901 6.934167 6.071241 43 H 2.137743 7.857272 3.943009 6.552919 4.572524 44 H 2.796419 5.163136 2.685936 3.641472 2.566123 45 H 4.096026 4.612435 3.793751 2.552436 3.055006 46 H 4.260369 7.308497 6.156616 2.616860 3.063773 47 H 4.433685 8.528815 6.746333 3.864070 2.517577 48 H 3.080084 7.765535 5.621134 3.718300 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324864 0.000000 38 H 4.727032 2.462671 0.000000 39 H 6.304077 4.963808 4.307661 0.000000 40 H 4.757207 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732888 9.992859 7.244891 5.378712 42 H 11.087039 12.184226 13.835390 11.496059 9.443878 43 H 9.714280 11.113986 13.068411 11.479261 9.188692 44 H 5.967057 7.011952 8.965525 8.253115 6.074400 45 H 4.770651 5.427642 7.243613 6.626991 4.574439 46 H 5.814307 6.861337 8.425341 6.309388 3.968387 47 H 5.432828 7.012112 8.900822 7.515796 5.117388 48 H 6.732151 8.111851 9.907824 8.018697 5.635108 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955473 4.508710 0.000000 45 H 4.539959 7.164073 6.067121 1.773242 0.000000 46 H 3.523943 6.455647 6.093236 4.759041 4.400001 47 H 4.917063 6.926135 6.014923 4.912516 4.844431 48 H 3.562902 5.188872 4.586884 4.420660 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969142143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425107939 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000013 -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 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2392 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2771 368. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000164 -0.000003060 -0.000001840 2 9 -0.000000501 -0.000001544 -0.000000995 3 9 0.000002199 0.000002693 0.000001277 4 8 0.000000625 0.000000881 0.000000183 5 7 -0.000002246 0.000000733 0.000000774 6 7 -0.000002039 0.000001282 0.000001317 7 7 -0.000002722 0.000002021 0.000001866 8 7 0.000000368 -0.000000934 -0.000000717 9 7 0.000000063 0.000001888 0.000001156 10 6 -0.000002766 0.000002486 0.000002056 11 6 -0.000002342 0.000001236 0.000001387 12 6 -0.000001433 -0.000000500 0.000000007 13 6 0.000000211 -0.000000081 -0.000000116 14 6 0.000000736 -0.000001330 -0.000000937 15 6 0.000002299 -0.000001024 -0.000001072 16 6 0.000000315 -0.000001669 -0.000001199 17 6 -0.000000471 -0.000002545 -0.000001644 18 6 -0.000000020 -0.000001403 -0.000000787 19 6 0.000000060 0.000001370 0.000000792 20 6 0.000000020 -0.000000722 -0.000000386 21 6 -0.000000720 -0.000001091 -0.000000639 22 6 -0.000000499 -0.000000553 -0.000000209 23 6 -0.000000032 0.000000653 0.000000450 24 6 0.000000766 0.000001032 0.000000611 25 6 0.000000781 0.000000333 0.000000094 26 6 0.000000556 0.000000206 0.000000105 27 6 0.000001293 0.000001278 0.000000537 28 6 0.000001314 0.000001675 0.000000880 29 6 0.000001183 0.000000926 0.000000351 30 6 0.000000545 -0.000000179 -0.000000217 31 6 0.000000057 -0.000000415 -0.000000361 32 1 -0.000003018 0.000003036 0.000002499 33 1 -0.000002302 0.000000742 0.000000912 34 1 0.000000576 0.000000371 0.000000287 35 1 0.000000342 -0.000001979 -0.000001328 36 1 -0.000000651 -0.000003194 -0.000001904 37 1 -0.000001317 -0.000001926 -0.000000995 38 1 -0.000001250 -0.000000755 -0.000000262 39 1 0.000001339 0.000001881 0.000000959 40 1 0.000001309 0.000000694 0.000000146 41 1 0.000001464 0.000001872 0.000000940 42 1 0.000001376 0.000001222 0.000000545 43 1 0.000000161 -0.000000754 -0.000000506 44 1 -0.000001830 -0.000001021 -0.000000320 45 1 -0.000001698 -0.000000578 -0.000000021 46 1 0.000002727 -0.000000414 -0.000000796 47 1 0.000002728 -0.000001924 -0.000001764 48 1 0.000002609 -0.000000917 -0.000001112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003194 RMS 0.000001353 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 0.000000051 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= -2.91D-11 DEPred=-1.17D-11 R= 2.50D+00 Trust test= 2.50D+00 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-3.97295702D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976478D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 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R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 0.00000 0.00000 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0.00000 0.00000 0.00000 3.14020 D85 0.00686 -0.00000 0.00000 0.00000 0.00000 0.00686 D86 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D87 -3.11517 0.00000 0.00000 0.00000 0.00000 -3.11517 D88 0.01639 0.00000 0.00000 0.00000 0.00000 0.01639 D89 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D90 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D91 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D94 0.00359 0.00000 0.00000 0.00000 0.00000 0.00359 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13286 -0.00000 0.00000 -0.00000 -0.00000 -3.13286 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00490 D101 -3.10344 0.00000 0.00000 0.00000 0.00000 -3.10343 D102 0.03222 0.00000 0.00000 0.00000 0.00000 0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000022 0.000004 NO Predicted change in Energy=-1.237133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983393 6.705351 2 9 0 -2.015820 10.796386 2.824369 3 9 0 2.461922 9.478500 0.052751 4 8 0 1.049063 8.394232 4.505522 5 7 0 1.083581 11.158343 5.096596 6 7 0 2.107079 10.873411 5.928114 7 7 0 2.704419 12.485607 4.456994 8 7 0 -0.529294 7.361546 6.476198 9 7 0 3.815243 4.266423 11.913516 10 6 0 3.051368 11.696197 5.506311 11 6 0 1.457776 12.111898 4.225239 12 6 0 -0.144641 10.403713 5.144058 13 6 0 -0.084434 9.167517 4.203926 14 6 0 -1.387741 8.321467 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799366 17 6 0 -2.201485 7.296354 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738412 11.211702 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089772 6.418182 10.052230 22 6 0 0.857431 5.854169 10.892029 23 6 0 2.034938 5.317649 10.349718 24 6 0 2.252407 5.352669 8.964998 25 6 0 1.295650 5.915979 8.134338 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202558 9.324516 2.032185 28 6 0 1.349020 9.801978 0.737676 29 6 0 0.392157 10.601097 0.127937 30 6 0 -0.751290 10.927087 0.851524 31 6 0 -0.895472 10.448476 2.144773 32 1 0 4.023670 11.731609 5.978896 33 1 0 0.798727 12.498506 3.461024 34 1 0 0.851650 7.943409 5.351503 35 1 0 -2.242823 8.955945 4.124740 36 1 0 -2.739597 7.103868 8.978926 37 1 0 -0.985774 6.852613 10.484251 38 1 0 0.697625 5.833809 11.965115 39 1 0 3.164661 4.936638 8.549746 40 1 0 1.455237 5.938321 7.061680 41 1 0 1.971927 8.707471 2.479592 42 1 0 0.541106 10.957480 -0.885612 43 1 0 -1.532113 11.548535 0.425907 44 1 0 -0.974364 11.057406 4.872955 45 1 0 -0.277738 10.078346 6.177004 46 1 0 -0.497669 6.482883 3.650289 47 1 0 -2.273076 6.493707 3.600656 48 1 0 -1.346258 7.412245 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413712 3.860092 5.492000 2.826812 0.000000 6 N 5.915559 5.161149 6.049097 3.047867 1.349132 7 N 7.603650 5.272532 5.338432 4.413832 2.190396 8 N 2.553814 5.229124 7.395237 2.727859 4.349751 9 N 9.344982 12.619600 13.025934 8.920141 10.071292 10 C 7.196434 5.803349 5.916666 3.989207 2.080706 11 C 6.559592 3.969745 5.035151 3.750553 1.344824 12 C 4.052613 3.006070 5.794099 2.422946 1.442306 13 C 4.016749 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900286 2.441551 3.831519 15 C 3.744745 3.803337 5.649029 2.946297 5.024929 16 C 1.735412 4.199873 7.172932 2.922787 4.249580 17 C 1.715008 6.301592 9.520812 4.941143 5.873333 18 C 2.541795 6.309952 8.755333 4.027016 5.291366 19 C 8.184294 11.505244 12.136646 7.887247 9.074481 20 C 3.980050 7.583434 9.425495 4.684663 5.985500 21 C 4.700578 8.667197 10.764119 5.997306 6.957312 22 C 6.075185 9.887782 11.541236 6.875763 7.859546 23 C 6.759742 10.151654 11.114069 6.677720 7.912906 24 C 6.290350 9.249819 9.823163 5.530467 7.073651 25 C 4.973047 7.935992 8.908636 4.401232 6.062609 26 C 5.254620 2.376096 3.627787 2.357450 2.959180 27 C 6.423534 3.626557 2.351142 2.646958 3.573191 28 C 7.602387 4.082313 1.346221 4.033409 4.572785 29 C 7.848043 3.620391 2.355802 4.946214 5.047391 30 C 6.926012 2.346963 3.614024 4.796700 4.630429 31 C 5.593400 1.355755 4.073021 3.684327 3.624061 32 H 7.990450 6.877581 6.529529 4.707143 3.122693 33 H 6.731194 3.350256 4.847986 4.242488 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233353 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213676 10.600532 6.002527 6.791756 37 H 4.426989 8.676874 11.295933 6.500950 7.200582 38 H 6.776864 10.749102 12.581770 7.894606 8.699206 39 H 7.115727 9.692985 9.660293 5.725946 7.413821 40 H 4.911152 7.321464 7.916525 3.567971 5.590019 41 H 6.561848 4.514926 2.593094 2.248153 3.693865 42 H 8.886863 4.508634 2.599507 5.991042 6.010111 43 H 7.367734 2.559750 4.514045 5.766746 5.367443 44 H 4.110073 2.312891 6.126612 3.364782 2.072521 45 H 3.472011 3.844043 6.735876 2.718546 2.046183 46 H 4.221930 4.646852 5.538518 2.603279 5.143159 47 H 3.518574 4.379709 6.626977 3.932860 5.938334 48 H 4.645936 3.475776 4.927483 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425387 6.386712 0.000000 9 N 9.077177 11.152965 7.617035 0.000000 10 C 1.321581 1.358163 5.705350 9.840595 0.000000 11 C 2.203459 1.321926 5.619707 11.234711 2.086501 12 C 2.430144 3.594924 3.343252 9.958543 3.466441 13 C 3.268888 4.341828 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704050 6.832742 3.156641 10.327851 6.706619 16 C 4.708198 6.396356 1.304223 8.880048 5.965774 17 C 5.992454 7.999201 2.304994 7.760226 7.312934 18 C 5.202796 7.317348 1.376159 6.856218 6.506626 19 C 8.147487 10.283117 6.471359 1.163318 8.997970 20 C 5.569567 7.799480 2.454855 5.389542 6.791123 21 C 6.456279 8.713656 3.724395 4.831521 7.641307 22 C 7.169021 9.423217 4.867727 3.508992 8.243095 23 C 7.100864 9.303334 5.075132 2.592301 8.073264 24 C 6.302569 8.450161 4.238818 3.509436 7.269195 25 C 5.486526 7.659471 2.858236 4.832346 6.587866 26 C 3.959597 4.231499 4.394711 11.254135 4.543497 27 C 4.288997 4.257674 5.157694 11.403996 4.594836 28 C 5.353809 4.782499 6.512634 12.713144 5.406101 29 C 6.054516 5.257250 7.186388 13.811063 6.098980 30 C 5.826228 5.231666 6.663281 13.696179 6.059602 31 C 4.848664 4.738722 5.331459 12.483466 5.332381 32 H 2.100572 2.150609 6.330422 9.538980 1.081648 33 H 3.230984 2.150299 6.102727 12.178307 3.146632 34 H 3.239366 4.986428 1.873636 8.084746 4.352716 35 H 5.084337 6.086388 3.317776 10.925054 6.119328 36 H 6.856178 8.890911 3.348953 7.721971 8.166016 37 H 6.818427 9.037477 4.065942 5.637459 8.033599 38 H 7.989339 10.229640 5.828167 3.489829 9.034592 39 H 6.575462 8.599382 4.881095 3.491045 7.413970 40 H 5.105387 7.156242 2.511319 5.648467 6.174134 41 H 4.074539 4.326774 4.903109 10.588656 4.388474 42 H 6.991867 5.963098 8.262732 14.809047 6.906793 43 H 6.631274 5.922497 7.425802 14.614668 6.844020 44 H 3.262286 3.968152 4.053129 10.891615 4.125010 45 H 2.526149 4.200786 2.744777 9.134469 3.761677 46 H 5.590164 6.851047 2.959529 9.580961 6.574125 47 H 6.616995 7.836558 3.473134 10.541919 7.684212 48 H 6.029469 6.810228 4.157806 11.271595 6.880553 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741923 2.545060 1.562886 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953081 2.505770 1.501871 2.481056 17 C 7.162050 4.732499 4.781467 3.914705 4.691984 18 C 6.617675 4.331328 4.226763 3.662040 4.345549 19 C 10.276603 8.882835 8.851083 8.889262 9.228542 20 C 7.318171 5.298785 5.225766 4.916220 5.464048 21 C 8.292595 6.322786 6.462315 6.129744 6.764066 22 C 9.163279 7.398762 7.523039 7.323995 7.872312 23 C 9.165379 7.597204 7.555394 7.514811 7.903340 24 C 8.293608 6.771889 6.533123 6.569727 6.831546 25 C 7.327807 5.581753 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555858 3.558562 2.529320 3.631784 3.688254 28 C 4.184573 4.691408 3.804238 4.784255 4.697966 29 C 4.495103 5.048621 4.346950 5.135725 5.138535 30 C 4.203059 4.366668 3.844397 4.425734 4.666691 31 C 3.554305 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453659 5.157675 6.595073 7.551891 33 H 1.080665 2.847929 3.525247 4.801867 5.820943 34 H 4.360293 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080585 5.685860 5.840305 4.953290 5.697778 37 H 8.532658 6.468036 6.753790 6.299237 7.052738 38 H 9.994895 8.253500 8.483000 8.258005 8.858137 39 H 8.549805 7.241485 6.880632 7.045290 7.165093 40 H 6.794001 5.116308 4.578760 4.582250 4.736418 41 H 3.860279 3.802167 2.722791 3.875185 3.838271 42 H 5.319188 6.093752 5.431267 6.189513 6.109928 43 H 4.867416 5.049420 4.694513 5.099549 5.380123 44 H 2.728882 1.090528 2.193458 2.811998 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986664 4.210568 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420473 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976995 8.524248 12.810468 9.495459 30 C 5.864678 8.201588 7.933837 12.642358 9.045035 31 C 4.513858 6.829842 6.574512 11.406907 7.713147 32 H 6.755943 7.922147 7.025864 8.792124 7.098740 33 H 5.677229 7.564795 7.155651 11.189753 8.006922 34 H 2.414120 4.133192 3.109912 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611604 2.942187 37 H 4.824490 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648539 6.840813 42 H 7.644920 10.048520 9.604235 13.825678 10.568111 43 H 6.509881 8.765171 8.638859 13.542563 9.826035 44 H 3.360263 5.081027 4.953755 9.799815 6.063665 45 H 2.558338 3.871799 3.485469 8.044569 4.414994 46 H 2.756293 4.798091 4.169255 8.518657 5.050779 47 H 2.703064 4.532841 4.421249 9.433381 5.597160 48 H 3.435157 5.726937 5.397136 10.189866 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850091 6.650122 27 C 8.627746 9.521516 9.269800 8.058638 6.990211 28 C 10.014046 10.905859 10.628784 9.396877 8.355504 29 C 10.780566 11.773508 11.623182 10.445103 9.320358 30 C 10.267464 11.363724 11.377370 10.291977 9.074169 31 C 8.911806 10.034680 10.111073 9.076996 7.824284 32 H 7.857795 8.289044 8.012366 7.262579 6.775660 33 H 9.011313 9.968476 10.027314 9.136187 8.088044 34 H 5.030848 5.921351 5.768617 4.661695 3.471567 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175346 8.952795 8.569349 7.307110 6.342391 42 H 11.859157 12.839652 12.659852 11.461979 10.360770 43 H 11.003043 12.152179 12.248666 11.208364 9.956999 44 H 7.009264 8.164460 8.485024 7.726635 6.497988 45 H 5.333808 6.431466 6.739752 6.042067 4.861276 46 H 6.415248 7.394213 7.256323 6.089863 4.862517 47 H 6.811411 7.960729 8.092709 7.110424 5.798607 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382791 2.726834 2.397688 1.386489 32 H 5.510008 5.415653 6.192545 6.978515 7.052478 33 H 3.027617 3.504122 3.871783 3.856803 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062023 4.101708 36 H 7.271858 8.290300 9.587221 10.018907 9.199187 37 H 8.272497 9.073948 10.447285 11.099688 10.461633 38 H 9.975706 10.540546 11.925858 12.764761 12.310676 39 H 8.076084 8.098266 9.380646 10.521394 10.511078 40 H 5.840843 6.068441 7.411623 8.423087 8.265747 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958911 4.029722 45 H 3.453155 4.465318 5.684101 6.108456 5.413441 46 H 3.330104 3.685636 4.786436 5.491670 5.258171 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207546 3.967098 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367486 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980541 4.932101 0.000000 35 H 2.821927 7.100080 4.716067 3.479359 0.000000 36 H 7.828975 8.726852 8.489353 5.173016 5.219205 37 H 9.082140 8.318495 9.186201 5.559773 6.815245 38 H 10.966869 9.037779 10.804998 6.943631 8.936747 39 H 9.374897 7.315653 9.416718 4.961799 8.060793 40 H 7.074128 6.428954 7.512107 2.703590 5.604223 41 H 3.371227 5.059663 4.087976 3.175953 4.531265 42 H 3.392061 7.736213 4.618914 6.934166 6.071246 43 H 2.137743 7.857221 3.942993 6.552919 4.572527 44 H 2.796426 5.163139 2.685921 3.641471 2.566116 45 H 4.096031 4.612444 3.793745 2.552435 3.055017 46 H 4.260370 7.308491 6.156638 2.616855 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765517 5.621147 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727036 2.462672 0.000000 39 H 6.304074 4.963808 4.307660 0.000000 40 H 4.757202 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732873 9.992844 7.244899 5.378725 42 H 11.087040 12.184214 13.835378 11.496066 9.443888 43 H 9.714280 11.113976 13.068403 11.479269 9.188702 44 H 5.967035 7.011923 8.965503 8.253127 6.074414 45 H 4.770644 5.427620 7.243595 6.627004 4.574458 46 H 5.814314 6.861340 8.425341 6.309375 3.968372 47 H 5.432839 7.012122 8.900827 7.515780 5.117368 48 H 6.732157 8.111853 9.907823 8.018688 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523951 6.455654 6.093238 4.759035 4.400002 47 H 4.917071 6.926145 6.014927 4.912509 4.844438 48 H 3.562911 5.188882 4.586887 4.420656 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970255424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426220822 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000013 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 3.44D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2727 2710. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2429 95. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000229 -0.000003009 -0.000001937 2 9 -0.000000488 -0.000001572 -0.000000806 3 9 0.000002052 0.000002708 0.000001364 4 8 0.000000648 0.000000637 0.000000540 5 7 -0.000001939 0.000000565 0.000000960 6 7 -0.000002426 0.000001538 0.000001420 7 7 -0.000002833 0.000002230 0.000002192 8 7 0.000000562 -0.000000873 -0.000000651 9 7 0.000000146 0.000001869 0.000001230 10 6 -0.000002632 0.000002262 0.000001762 11 6 -0.000002307 0.000001157 0.000000992 12 6 -0.000001434 -0.000000215 0.000000086 13 6 0.000000073 -0.000000222 -0.000000104 14 6 0.000000793 -0.000001244 -0.000000999 15 6 0.000002300 -0.000001212 -0.000001260 16 6 0.000000352 -0.000001559 -0.000001051 17 6 -0.000000315 -0.000002598 -0.000001537 18 6 -0.000000030 -0.000001429 -0.000000983 19 6 0.000000027 0.000001316 0.000000807 20 6 0.000000022 -0.000000722 -0.000000523 21 6 -0.000000705 -0.000001147 -0.000000492 22 6 -0.000000847 -0.000000375 -0.000000116 23 6 0.000000170 0.000000596 0.000000352 24 6 0.000000809 0.000001043 0.000000479 25 6 0.000000760 0.000000396 0.000000081 26 6 0.000000463 0.000000224 -0.000000033 27 6 0.000001107 0.000001323 0.000000648 28 6 0.000001663 0.000001610 0.000000635 29 6 0.000001084 0.000000936 0.000000419 30 6 0.000000412 -0.000000143 -0.000000180 31 6 0.000000259 -0.000000550 -0.000000357 32 1 -0.000003023 0.000003021 0.000002568 33 1 -0.000002308 0.000000717 0.000000883 34 1 0.000000516 0.000000539 0.000000090 35 1 0.000000376 -0.000001940 -0.000001334 36 1 -0.000000756 -0.000003176 -0.000001920 37 1 -0.000001310 -0.000001966 -0.000000997 38 1 -0.000001262 -0.000000775 -0.000000241 39 1 0.000001365 0.000001891 0.000000932 40 1 0.000001325 0.000000672 0.000000205 41 1 0.000001466 0.000001888 0.000000908 42 1 0.000001402 0.000001228 0.000000487 43 1 0.000000188 -0.000000747 -0.000000519 44 1 -0.000001825 -0.000000999 -0.000000269 45 1 -0.000001715 -0.000000701 -0.000000116 46 1 0.000002705 -0.000000399 -0.000000782 47 1 0.000002738 -0.000001875 -0.000001743 48 1 0.000002603 -0.000000915 -0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003176 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000046 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -2.00D-11 DEPred=-1.24D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.64106656D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976505D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 -0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 -0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 -0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 -0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 -0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 -0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D3 0.00750 0.00000 0.00000 -0.00000 -0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 -0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06120 -0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05364 -0.00000 0.00000 -0.00000 -0.00000 -3.05365 D13 0.09598 -0.00000 0.00000 -0.00000 -0.00000 0.09598 D14 -1.55612 -0.00000 0.00000 -0.00002 -0.00002 -1.55613 D15 2.58756 -0.00000 0.00000 -0.00002 -0.00002 2.58755 D16 0.53857 -0.00000 0.00000 -0.00002 -0.00002 0.53855 D17 1.47769 -0.00000 0.00000 -0.00001 -0.00001 1.47768 D18 -0.66181 -0.00000 0.00000 -0.00002 -0.00002 -0.66183 D19 -2.71080 -0.00000 0.00000 -0.00002 -0.00002 -2.71082 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00877 D27 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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-0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000015 0.000004 NO Predicted change in Energy=-6.486618D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995621 7.983387 6.705346 2 9 0 -2.015821 10.796392 2.824373 3 9 0 2.461905 9.478491 0.052737 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083587 11.158337 5.096602 6 7 0 2.107068 10.873408 5.928141 7 7 0 2.704444 12.485585 4.457014 8 7 0 -0.529292 7.361552 6.476196 9 7 0 3.815247 4.266437 11.913518 10 6 0 3.051370 11.696183 5.506345 11 6 0 1.457803 12.111880 4.225240 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387741 8.321470 4.371862 15 6 0 -1.376299 7.099208 3.446650 16 6 0 -1.519538 7.873713 5.799364 17 6 0 -2.201485 7.296349 8.061288 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016503 4.738423 11.211703 20 6 0 0.111994 6.451377 8.664037 21 6 0 -0.089777 6.418174 10.052226 22 6 0 0.857427 5.854163 10.892027 23 6 0 2.034942 5.317658 10.349718 24 6 0 2.252418 5.352689 8.964999 25 6 0 1.295659 5.915997 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202550 9.324513 2.032176 28 6 0 1.349008 9.801973 0.737666 29 6 0 0.392144 10.601093 0.127931 30 6 0 -0.751300 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144773 32 1 0 4.023664 11.731595 5.978947 33 1 0 0.798769 12.498482 3.461009 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955948 4.124739 36 1 0 -2.739599 7.103859 8.978920 37 1 0 -0.985785 6.852594 10.484247 38 1 0 0.697615 5.833795 11.965112 39 1 0 3.164677 4.936670 8.549748 40 1 0 1.455252 5.938347 7.061681 41 1 0 1.971919 8.707467 2.479581 42 1 0 0.541090 10.957475 -0.885619 43 1 0 -1.532122 11.548538 0.425907 44 1 0 -0.974359 11.057414 4.872948 45 1 0 -0.277746 10.078349 6.176999 46 1 0 -0.497672 6.482884 3.650286 47 1 0 -2.273079 6.493711 3.600654 48 1 0 -1.346261 7.412248 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622499 4.241476 4.795728 0.000000 5 N 5.413714 3.860098 5.492014 2.826806 0.000000 6 N 5.915548 5.161155 6.049139 3.047873 1.349132 7 N 7.603652 5.272550 5.338454 4.413817 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349740 9 N 9.344982 12.619597 13.025943 8.920143 10.071276 10 C 7.196426 5.803362 5.916711 3.989204 2.080706 11 C 6.559601 3.969760 5.035151 3.750534 1.344824 12 C 4.052618 3.006065 5.794104 2.422946 1.442306 13 C 4.016751 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744740 3.803339 5.649022 2.946299 5.024929 16 C 1.735412 4.199871 7.172930 2.922786 4.249575 17 C 1.715008 6.301591 9.520812 4.941144 5.873331 18 C 2.541795 6.309949 8.755334 4.027016 5.291358 19 C 8.184294 11.505241 12.136653 7.887248 9.074465 20 C 3.980050 7.583431 9.425497 4.684663 5.985488 21 C 4.700577 8.667197 10.764126 5.997310 6.957308 22 C 6.075184 9.887781 11.541244 6.875767 7.859539 23 C 6.759743 10.151651 11.114075 6.677720 7.912891 24 C 6.290350 9.249813 9.823164 5.530464 7.073628 25 C 4.973048 7.935987 8.908635 4.401227 6.062586 26 C 5.254620 2.376095 3.627787 2.357451 2.959187 27 C 6.423533 3.626557 2.351142 2.646960 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848040 3.620392 2.355802 4.946215 5.047406 30 C 6.926010 2.346963 3.614025 4.796701 4.630441 31 C 5.593399 1.355755 4.073021 3.684327 3.624070 32 H 7.990436 6.877595 6.529589 4.707145 3.122692 33 H 6.731211 3.350274 4.847957 4.242463 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233341 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213675 10.600532 6.002528 6.791755 37 H 4.426988 8.676876 11.295942 6.500957 7.200587 38 H 6.776863 10.749103 12.581782 7.894612 8.699205 39 H 7.115728 9.692978 9.660292 5.725939 7.413791 40 H 4.911154 7.321456 7.916519 3.567960 5.589988 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886860 4.508634 2.599507 5.991044 6.010126 43 H 7.367733 2.559751 4.514045 5.766747 5.367455 44 H 4.110089 2.312884 6.126610 3.364782 2.072522 45 H 3.472010 3.844033 6.735882 2.718548 2.046182 46 H 4.221925 4.646854 5.538512 2.603281 5.143157 47 H 3.518567 4.379710 6.626969 3.932861 5.938333 48 H 4.645933 3.475779 4.927474 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425369 6.386694 0.000000 9 N 9.077151 11.152924 7.617036 0.000000 10 C 1.321581 1.358163 5.705329 9.840554 0.000000 11 C 2.203459 1.321926 5.619694 11.234684 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268895 4.341827 2.936433 9.933076 4.233641 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704054 6.832741 3.156643 10.327856 6.706622 16 C 4.708187 6.396349 1.304223 8.880048 5.965763 17 C 5.992437 7.999194 2.304994 7.760226 7.312917 18 C 5.202776 7.317331 1.376160 6.856218 6.506603 19 C 8.147462 10.283079 6.471359 1.163318 8.997930 20 C 5.569543 7.799455 2.454855 5.389543 6.791093 21 C 6.456261 8.713641 3.724396 4.831521 7.641284 22 C 7.169002 9.423195 4.867727 3.508992 8.243067 23 C 7.100838 9.303299 5.075133 2.592301 8.073226 24 C 6.302537 8.450116 4.238818 3.509437 7.269149 25 C 5.486494 7.659430 2.858236 4.832347 6.587824 26 C 3.959617 4.231510 4.394710 11.254137 4.543517 27 C 4.289029 4.257687 5.157694 11.404001 4.594867 28 C 5.353846 4.782523 6.512634 12.713150 5.406141 29 C 6.054549 5.257281 7.186386 13.811068 6.099020 30 C 5.826252 5.231697 6.663279 13.696181 6.059635 31 C 4.848682 4.738743 5.331457 12.483467 5.332403 32 H 2.100572 2.150610 6.330398 9.538928 1.081648 33 H 3.230984 2.150300 6.102717 12.178285 3.146632 34 H 3.239361 4.986408 1.873634 8.084748 4.352703 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856160 8.890906 3.348953 7.721971 8.165999 37 H 6.818415 9.037473 4.065943 5.637458 8.033585 38 H 7.989323 10.229624 5.828168 3.489828 9.034569 39 H 6.575426 8.599326 4.881095 3.491046 7.413917 40 H 5.105351 7.156192 2.511319 5.648468 6.174086 41 H 4.074572 4.326778 4.903109 10.588663 4.388501 42 H 6.991902 5.963133 8.262730 14.809052 6.906837 43 H 6.631296 5.922531 7.425801 14.614669 6.844051 44 H 3.262282 3.968156 4.053133 10.891617 4.125010 45 H 2.526142 4.200785 2.744773 9.134471 3.761673 46 H 5.590170 6.851041 2.959531 9.580967 6.574126 47 H 6.616996 7.836558 3.473137 10.541925 7.684213 48 H 6.029479 6.810233 4.157808 11.271600 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810784 3.913814 2.553485 1.532995 0.000000 16 C 5.413361 2.953081 2.505770 1.501871 2.481056 17 C 7.162052 4.732504 4.781469 3.914705 4.691981 18 C 6.617666 4.331329 4.226764 3.662040 4.345549 19 C 10.276579 8.882834 8.851084 8.889264 9.228546 20 C 7.318156 5.298786 5.225766 4.916220 5.464049 21 C 8.292590 6.322793 6.462320 6.129746 6.764066 22 C 9.163270 7.398768 7.523043 7.323997 7.872313 23 C 9.165357 7.597204 7.555395 7.514812 7.903343 24 C 8.293575 6.771882 6.533120 6.569728 6.831551 25 C 7.327776 5.581746 5.284432 5.209910 5.523927 26 C 3.187209 2.502791 1.520213 2.534748 3.001528 27 C 3.555854 3.558565 2.529320 3.631781 3.688249 28 C 4.184576 4.691411 3.804238 4.784252 4.697960 29 C 4.495114 5.048623 4.346950 5.135721 5.138530 30 C 4.203075 4.366668 3.844396 4.425732 4.666688 31 C 3.554317 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551896 33 H 1.080665 2.847931 3.525236 4.801866 5.820936 34 H 4.360274 2.662464 1.921360 2.473356 3.050392 35 H 4.864631 2.745433 2.170177 1.093068 2.158276 36 H 8.080590 5.685865 5.840307 4.953290 5.697774 37 H 8.532665 6.468049 6.753798 6.299239 7.052736 38 H 9.994892 8.253509 8.483006 8.258007 8.858137 39 H 8.549762 7.241473 6.880626 7.045291 7.165100 40 H 6.793961 5.116295 4.578752 4.582249 4.736426 41 H 3.860268 3.802171 2.722792 3.875183 3.838266 42 H 5.319201 6.093754 5.431267 6.189509 6.109923 43 H 4.867436 5.049419 4.694512 5.099547 5.380121 44 H 2.728888 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187709 46 H 5.986655 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715872 10.202887 6.705507 27 C 4.868910 7.214644 6.516519 10.420478 7.309295 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577103 8.976993 8.524247 12.810471 9.495459 30 C 5.864676 8.201587 7.933836 12.642360 9.045035 31 C 4.513857 6.829842 6.574511 11.406907 7.713147 32 H 6.755929 7.922122 7.025835 8.792073 7.098702 33 H 5.677230 7.564806 7.155649 11.189733 8.006913 34 H 2.414119 4.133192 3.109912 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110838 6.237091 9.648545 6.840816 42 H 7.644918 10.048518 9.604235 13.825682 10.568112 43 H 6.509879 8.765170 8.638858 13.542564 9.826034 44 H 3.360270 5.081040 4.953763 9.799818 6.063671 45 H 2.558333 3.871800 3.485469 8.044571 4.414995 46 H 2.756293 4.798088 4.169254 8.518662 5.050781 47 H 2.703064 4.532837 4.421248 9.433386 5.597161 48 H 3.435157 5.726935 5.397136 10.189870 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968317 9.000097 8.949855 7.850089 6.650119 27 C 8.627753 9.521522 9.269804 8.058637 6.990209 28 C 10.014052 10.905866 10.628788 9.396877 8.355502 29 C 10.780571 11.773513 11.623184 10.445102 9.320356 30 C 10.267467 11.363728 11.377371 10.291975 9.074166 31 C 8.911808 10.034683 10.111073 9.076992 7.824280 32 H 7.857762 8.289005 8.012318 7.262524 6.775610 33 H 9.011315 9.968472 10.027296 9.136157 8.088017 34 H 5.030852 5.921355 5.768618 4.661693 3.471563 35 H 6.797868 8.064044 8.383722 7.524546 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175354 8.952803 8.569354 7.307110 6.342390 42 H 11.859161 12.839658 12.659855 11.461978 10.360768 43 H 11.003045 12.152181 12.248666 11.208362 9.956996 44 H 7.009277 8.164470 8.485028 7.726633 6.497986 45 H 5.333816 6.431473 6.739754 6.042064 4.861271 46 H 6.415248 7.394214 7.256327 6.089870 4.862523 47 H 6.811409 7.960729 8.092713 7.110432 5.798615 48 H 7.818390 8.910809 8.889417 7.764965 6.488755 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510033 5.415692 6.192596 6.978565 7.052517 33 H 3.027602 3.504096 3.871760 3.856792 3.417809 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271859 8.290301 9.587221 10.018906 9.199186 37 H 8.272504 9.073957 10.447293 11.099695 10.461638 38 H 9.975712 10.540554 11.925867 12.764769 12.310682 39 H 8.076079 8.098262 9.380643 10.521390 10.511074 40 H 5.840836 6.068434 7.411617 8.423081 8.265741 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976413 4.906600 4.958906 4.029716 45 H 3.453155 4.465322 5.684105 6.108457 5.413438 46 H 3.330104 3.685632 4.786432 5.491667 5.258170 47 H 4.009353 4.749059 5.679861 6.002817 5.434001 48 H 2.665142 3.207540 3.967091 4.283921 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367512 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980529 4.932079 0.000000 35 H 2.821924 7.100081 4.716076 3.479358 0.000000 36 H 7.828975 8.726826 8.489367 5.173016 5.219205 37 H 9.082146 8.318471 9.186216 5.559779 6.815247 38 H 10.966874 9.037744 10.805002 6.943636 8.936749 39 H 9.374892 7.315592 9.416677 4.961794 8.060792 40 H 7.074121 6.428901 7.512069 2.703581 5.604222 41 H 3.371227 5.059700 4.087944 3.175956 4.531262 42 H 3.392060 7.736269 4.618905 6.934167 6.071241 43 H 2.137743 7.857259 3.943005 6.552919 4.572523 44 H 2.796420 5.163137 2.685932 3.641472 2.566121 45 H 4.096027 4.612437 3.793749 2.552436 3.055009 46 H 4.260370 7.308495 6.156623 2.616858 3.063773 47 H 4.433685 8.528814 6.746335 3.864069 2.517577 48 H 3.080085 7.765530 5.621138 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324867 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304076 4.963808 4.307661 0.000000 40 H 4.757205 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732883 9.992855 7.244896 5.378718 42 H 11.087038 12.184222 13.835386 11.496063 9.443883 43 H 9.714278 11.113981 13.068407 11.479265 9.188696 44 H 5.967050 7.011941 8.965517 8.253120 6.074406 45 H 4.770647 5.427633 7.243606 6.626997 4.574446 46 H 5.814309 6.861338 8.425341 6.309383 3.968381 47 H 5.432832 7.012116 8.900824 7.515791 5.117381 48 H 6.732153 8.111852 9.907824 8.018694 5.635104 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955474 4.508711 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523946 6.455650 6.093238 4.759039 4.400001 47 H 4.917065 6.926138 6.014924 4.912514 4.844433 48 H 3.562904 5.188875 4.586886 4.420659 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969901701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425867378 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000009 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1504. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3259 2998. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2392 71. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000199 -0.000003035 -0.000001876 2 9 -0.000000501 -0.000001540 -0.000000992 3 9 0.000002188 0.000002694 0.000001280 4 8 0.000000612 0.000000863 0.000000243 5 7 -0.000002058 0.000000730 0.000000840 6 7 -0.000002216 0.000001340 0.000001248 7 7 -0.000002699 0.000002123 0.000001850 8 7 0.000000342 -0.000000921 -0.000000705 9 7 0.000000110 0.000001865 0.000001197 10 6 -0.000002736 0.000002384 0.000002088 11 6 -0.000002506 0.000001137 0.000001350 12 6 -0.000001384 -0.000000413 0.000000029 13 6 0.000000155 -0.000000091 -0.000000145 14 6 0.000000748 -0.000001309 -0.000000941 15 6 0.000002296 -0.000001063 -0.000001106 16 6 0.000000372 -0.000001682 -0.000001152 17 6 -0.000000430 -0.000002565 -0.000001612 18 6 0.000000028 -0.000001400 -0.000000849 19 6 -0.000000090 0.000001445 0.000000671 20 6 0.000000015 -0.000000716 -0.000000437 21 6 -0.000000707 -0.000001111 -0.000000583 22 6 -0.000000484 -0.000000552 -0.000000224 23 6 0.000000069 0.000000606 0.000000478 24 6 0.000000750 0.000001032 0.000000679 25 6 0.000000790 0.000000338 0.000000096 26 6 0.000000585 0.000000196 0.000000069 27 6 0.000001214 0.000001292 0.000000599 28 6 0.000001369 0.000001656 0.000000855 29 6 0.000001177 0.000000931 0.000000345 30 6 0.000000494 -0.000000168 -0.000000188 31 6 0.000000114 -0.000000457 -0.000000342 32 1 -0.000002984 0.000003041 0.000002517 33 1 -0.000002274 0.000000746 0.000000925 34 1 0.000000570 0.000000406 0.000000242 35 1 0.000000353 -0.000001985 -0.000001322 36 1 -0.000000685 -0.000003192 -0.000001892 37 1 -0.000001325 -0.000001927 -0.000000994 38 1 -0.000001262 -0.000000749 -0.000000274 39 1 0.000001327 0.000001889 0.000000944 40 1 0.000001307 0.000000688 0.000000157 41 1 0.000001464 0.000001877 0.000000928 42 1 0.000001381 0.000001226 0.000000529 43 1 0.000000164 -0.000000749 -0.000000516 44 1 -0.000001813 -0.000001036 -0.000000297 45 1 -0.000001698 -0.000000597 -0.000000054 46 1 0.000002718 -0.000000408 -0.000000795 47 1 0.000002729 -0.000001918 -0.000001761 48 1 0.000002607 -0.000000920 -0.000001103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003192 RMS 0.000001352 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 0.000000045 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= 2.59D-11 DEPred=-6.49D-12 R=-4.00D+00 Trust test=-4.00D+00 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-2.99700057D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976485D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 -0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 -0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.809442D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995619 7.983394 6.705351 2 9 0 -2.015820 10.796385 2.824369 3 9 0 2.461924 9.478504 0.052752 4 8 0 1.049063 8.394231 4.505522 5 7 0 1.083580 11.158343 5.096596 6 7 0 2.107080 10.873409 5.928111 7 7 0 2.704416 12.485610 4.456995 8 7 0 -0.529294 7.361544 6.476197 9 7 0 3.815242 4.266423 11.913516 10 6 0 3.051367 11.696197 5.506308 11 6 0 1.457772 12.111901 4.225241 12 6 0 -0.144641 10.403712 5.144058 13 6 0 -0.084434 9.167516 4.203926 14 6 0 -1.387740 8.321465 4.371864 15 6 0 -1.376295 7.099203 3.446652 16 6 0 -1.519538 7.873710 5.799365 17 6 0 -2.201484 7.296356 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016498 4.738411 11.211702 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089770 6.418187 10.052230 22 6 0 0.857433 5.854174 10.892030 23 6 0 2.034938 5.317649 10.349718 24 6 0 2.252404 5.352663 8.964998 25 6 0 1.295647 5.915974 8.134337 26 6 0 0.061841 9.644871 2.768035 27 6 0 1.202559 9.324517 2.032185 28 6 0 1.349021 9.801981 0.737677 29 6 0 0.392158 10.601099 0.127938 30 6 0 -0.751290 10.927087 0.851524 31 6 0 -0.895471 10.448475 2.144774 32 1 0 4.023670 11.731609 5.978892 33 1 0 0.798721 12.498510 3.461028 34 1 0 0.851651 7.943408 5.351502 35 1 0 -2.242822 8.955943 4.124739 36 1 0 -2.739596 7.103871 8.978927 37 1 0 -0.985770 6.852622 10.484252 38 1 0 0.697628 5.833818 11.965116 39 1 0 3.164656 4.936629 8.549745 40 1 0 1.455233 5.938312 7.061679 41 1 0 1.971928 8.707473 2.479592 42 1 0 0.541107 10.957483 -0.885610 43 1 0 -1.532113 11.548535 0.425907 44 1 0 -0.974365 11.057404 4.872956 45 1 0 -0.277738 10.078344 6.177004 46 1 0 -0.497668 6.482881 3.650289 47 1 0 -2.273075 6.493705 3.600654 48 1 0 -1.346256 7.412243 2.399758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413710 3.860092 5.491998 2.826813 0.000000 6 N 5.915558 5.161148 6.049092 3.047865 1.349132 7 N 7.603647 5.272530 5.338431 4.413834 2.190396 8 N 2.553814 5.229123 7.395238 2.727859 4.349752 9 N 9.344982 12.619599 13.025935 8.920141 10.071293 10 C 7.196433 5.803348 5.916661 3.989207 2.080706 11 C 6.559589 3.969744 5.035152 3.750556 1.344824 12 C 4.052610 3.006070 5.794099 2.422946 1.442306 13 C 4.016748 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985708 5.900286 2.441551 3.831519 15 C 3.744746 3.803338 5.649031 2.946297 5.024929 16 C 1.735412 4.199872 7.172933 2.922787 4.249579 17 C 1.715008 6.301590 9.520812 4.941143 5.873331 18 C 2.541795 6.309950 8.755334 4.027015 5.291365 19 C 8.184294 11.505243 12.136647 7.887247 9.074481 20 C 3.980050 7.583433 9.425495 4.684663 5.985499 21 C 4.700578 8.667194 10.764118 5.997304 6.957308 22 C 6.075185 9.887779 11.541235 6.875762 7.859543 23 C 6.759742 10.151653 11.114070 6.677720 7.912906 24 C 6.290350 9.249820 9.823166 5.530469 7.073655 25 C 4.973047 7.935993 8.908639 4.401234 6.062613 26 C 5.254619 2.376096 3.627787 2.357450 2.959179 27 C 6.423534 3.626557 2.351142 2.646958 3.573190 28 C 7.602387 4.082313 1.346221 4.033409 4.572784 29 C 7.848042 3.620391 2.355802 4.946214 5.047390 30 C 6.926010 2.346963 3.614024 4.796700 4.630427 31 C 5.593398 1.355755 4.073021 3.684327 3.624060 32 H 7.990449 6.877579 6.529522 4.707143 3.122693 33 H 6.731190 3.350255 4.847991 4.242493 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233353 35 H 2.858691 2.264888 6.244100 3.361105 4.106096 36 H 2.451175 7.213674 10.600532 6.002526 6.791754 37 H 4.426989 8.676870 11.295930 6.500947 7.200575 38 H 6.776864 10.749099 12.581768 7.894604 8.699201 39 H 7.115726 9.692987 9.660298 5.725949 7.413828 40 H 4.911152 7.321466 7.916529 3.567976 5.590027 41 H 6.561848 4.514926 2.593094 2.248153 3.693864 42 H 8.886862 4.508634 2.599507 5.991042 6.010109 43 H 7.367733 2.559750 4.514045 5.766746 5.367441 44 H 4.110069 2.312892 6.126612 3.364782 2.072521 45 H 3.472008 3.844044 6.735875 2.718545 2.046183 46 H 4.221931 4.646853 5.538520 2.603278 5.143159 47 H 3.518577 4.379709 6.626979 3.932859 5.938334 48 H 4.645938 3.475777 4.927484 3.337078 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425388 6.386714 0.000000 9 N 9.077178 11.152968 7.617034 0.000000 10 C 1.321581 1.358163 5.705351 9.840598 0.000000 11 C 2.203458 1.321926 5.619708 11.234712 2.086501 12 C 2.430144 3.594924 3.343252 9.958542 3.466441 13 C 3.268887 4.341829 2.936435 9.933074 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690470 15 C 5.704049 6.832743 3.156640 10.327850 6.706618 16 C 4.708198 6.396356 1.304223 8.880047 5.965775 17 C 5.992453 7.999199 2.304994 7.760226 7.312933 18 C 5.202796 7.317348 1.376159 6.856217 6.506626 19 C 8.147488 10.283120 6.471358 1.163318 8.997973 20 C 5.569567 7.799481 2.454855 5.389542 6.791124 21 C 6.456276 8.713653 3.724395 4.831521 7.641304 22 C 7.169019 9.423215 4.867726 3.508992 8.243093 23 C 7.100865 9.303336 5.075132 2.592301 8.073266 24 C 6.302574 8.450168 4.238818 3.509436 7.269202 25 C 5.486531 7.659478 2.858237 4.832346 6.587873 26 C 3.959594 4.231499 4.394711 11.254135 4.543495 27 C 4.288993 4.257674 5.157695 11.403996 4.594833 28 C 5.353804 4.782498 6.512635 12.713144 5.406097 29 C 6.054512 5.257248 7.186388 13.811063 6.098975 30 C 5.826225 5.231665 6.663281 13.696179 6.059599 31 C 4.848662 4.738721 5.331459 12.483466 5.332378 32 H 2.100572 2.150609 6.330423 9.538983 1.081648 33 H 3.230984 2.150299 6.102728 12.178309 3.146632 34 H 3.239365 4.986430 1.873636 8.084746 4.352717 35 H 5.084337 6.086387 3.317776 10.925054 6.119328 36 H 6.856177 8.890909 3.348953 7.721970 8.166015 37 H 6.818421 9.037469 4.065941 5.637459 8.033593 38 H 7.989334 10.229635 5.828166 3.489829 9.034588 39 H 6.575469 8.599393 4.881095 3.491045 7.413981 40 H 5.105396 7.156253 2.511320 5.648467 6.174145 41 H 4.074534 4.326775 4.903110 10.588656 4.388470 42 H 6.991862 5.963095 8.262732 14.809047 6.906788 43 H 6.631272 5.922495 7.425802 14.614668 6.844017 44 H 3.262286 3.968152 4.053128 10.891613 4.125010 45 H 2.526149 4.200786 2.744776 9.134467 3.761678 46 H 5.590163 6.851049 2.959528 9.580960 6.574125 47 H 6.616994 7.836559 3.473134 10.541919 7.684212 48 H 6.029467 6.810229 4.157806 11.271594 6.880552 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323892 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810789 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953080 2.505770 1.501871 2.481056 17 C 7.162048 4.732497 4.781466 3.914705 4.691985 18 C 6.617674 4.331326 4.226763 3.662040 4.345549 19 C 10.276605 8.882833 8.851083 8.889262 9.228541 20 C 7.318171 5.298784 5.225765 4.916219 5.464048 21 C 8.292591 6.322782 6.462313 6.129743 6.764066 22 C 9.163276 7.398759 7.523037 7.323995 7.872312 23 C 9.165381 7.597203 7.555394 7.514811 7.903340 24 C 8.293614 6.771890 6.533125 6.569727 6.831545 25 C 7.327812 5.581755 5.284438 5.209910 5.523921 26 C 3.187210 2.502790 1.520213 2.534749 3.001530 27 C 3.555859 3.558562 2.529320 3.631784 3.688255 28 C 4.184574 4.691407 3.804238 4.784256 4.697967 29 C 4.495103 5.048621 4.346950 5.135725 5.138536 30 C 4.203059 4.366668 3.844397 4.425734 4.666691 31 C 3.554305 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157674 6.595072 7.551890 33 H 1.080665 2.847929 3.525250 4.801868 5.820946 34 H 4.360296 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745435 2.170178 1.093068 2.158276 36 H 8.080582 5.685857 5.840304 4.953290 5.697779 37 H 8.532651 6.468029 6.753786 6.299236 7.052739 38 H 9.994889 8.253495 8.482997 8.258004 8.858137 39 H 8.549814 7.241488 6.880635 7.045291 7.165091 40 H 6.794011 5.116313 4.578764 4.582251 4.736416 41 H 3.860282 3.802166 2.722791 3.875186 3.838272 42 H 5.319187 6.093752 5.431267 6.189513 6.109930 43 H 4.867415 5.049420 4.694513 5.099549 5.380123 44 H 2.728881 1.090528 2.193458 2.811998 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986666 4.210568 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507613 2.172392 1.092959 48 H 5.769033 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410208 3.771789 2.451260 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451290 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420473 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201587 7.933836 12.642358 9.045035 31 C 4.513858 6.829841 6.574511 11.406907 7.713147 32 H 6.755943 7.922147 7.025865 8.792127 7.098741 33 H 5.677229 7.564792 7.155650 11.189755 8.006921 34 H 2.414120 4.133192 3.109912 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746924 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766758 4.026796 2.681294 4.593474 2.152925 41 H 4.889416 7.110837 6.237090 9.648539 6.840813 42 H 7.644920 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765170 8.638858 13.542563 9.826035 44 H 3.360261 5.081023 4.953752 9.799814 6.063662 45 H 2.558338 3.871796 3.485467 8.044567 4.414992 46 H 2.756293 4.798092 4.169255 8.518656 5.050779 47 H 2.703064 4.532843 4.421249 9.433381 5.597160 48 H 3.435157 5.726938 5.397136 10.189865 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968310 9.000091 8.949854 7.850093 6.650124 27 C 8.627745 9.521515 9.269801 8.058640 6.990214 28 C 10.014044 10.905858 10.628784 9.396879 8.355506 29 C 10.780564 11.773506 11.623182 10.445105 9.320360 30 C 10.267462 11.363723 11.377370 10.291979 9.074171 31 C 8.911803 10.034678 10.111073 9.076997 7.824285 32 H 7.857793 8.289043 8.012369 7.262586 6.775667 33 H 9.011309 9.968472 10.027315 9.136192 8.088049 34 H 5.030846 5.921350 5.768617 4.661697 3.471570 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261493 5.278809 5.290273 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175345 8.952794 8.569350 7.307113 6.342394 42 H 11.859155 12.839651 12.659853 11.461981 10.360772 43 H 11.003041 12.152177 12.248666 11.208366 9.957001 44 H 7.009259 8.164455 8.485023 7.726636 6.497989 45 H 5.333803 6.431462 6.739750 6.042068 4.861278 46 H 6.415249 7.394213 7.256322 6.089862 4.862515 47 H 6.811413 7.960731 8.092709 7.110423 5.798606 48 H 7.818390 8.910808 8.889413 7.764959 6.488749 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510006 5.415648 6.192539 6.978509 7.052474 33 H 3.027620 3.504127 3.871788 3.856806 3.417808 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062022 4.101708 36 H 7.271857 8.290300 9.587220 10.018907 9.199186 37 H 8.272493 9.073945 10.447281 11.099684 10.461629 38 H 9.975703 10.540543 11.925855 12.764759 12.310673 39 H 8.076087 8.098270 9.380650 10.521397 10.511081 40 H 5.840847 6.068446 7.411627 8.423091 8.265751 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906603 4.958911 4.029722 45 H 3.453155 4.465317 5.684101 6.108456 5.413441 46 H 3.330106 3.685637 4.786438 5.491672 5.258172 47 H 4.009356 4.749065 5.679868 6.002824 5.434006 48 H 2.665144 3.207547 3.967099 4.283929 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367483 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428420 4.980541 4.932104 0.000000 35 H 2.821926 7.100080 4.716066 3.479359 0.000000 36 H 7.828974 8.726852 8.489348 5.173015 5.219205 37 H 9.082137 8.318489 9.186192 5.559771 6.815244 38 H 10.966866 9.037775 10.804992 6.943629 8.936746 39 H 9.374900 7.315664 9.416727 4.961802 8.060794 40 H 7.074132 6.428964 7.512116 2.703595 5.604224 41 H 3.371227 5.059658 4.087982 3.175954 4.531265 42 H 3.392061 7.736207 4.618917 6.934166 6.071246 43 H 2.137743 7.857218 3.942993 6.552919 4.572526 44 H 2.796426 5.163139 2.685920 3.641471 2.566116 45 H 4.096031 4.612444 3.793744 2.552435 3.055018 46 H 4.260371 7.308490 6.156641 2.616854 3.063772 47 H 4.433687 8.528812 6.746340 3.864067 2.517577 48 H 3.080086 7.765514 5.621150 3.718295 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324873 0.000000 38 H 4.727036 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757200 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732870 9.992842 7.244903 5.378730 42 H 11.087039 12.184211 13.835375 11.496070 9.443892 43 H 9.714278 11.113972 13.068400 11.479272 9.188705 44 H 5.967031 7.011915 8.965497 8.253131 6.074418 45 H 4.770641 5.427612 7.243589 6.627007 4.574462 46 H 5.814315 6.861341 8.425341 6.309373 3.968370 47 H 5.432841 7.012124 8.900829 7.515777 5.117365 48 H 6.732158 8.111853 9.907823 8.018686 5.635097 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508718 0.000000 45 H 4.539949 7.164071 6.067127 1.773242 0.000000 46 H 3.523952 6.455656 6.093239 4.759035 4.400001 47 H 4.917072 6.926146 6.014927 4.912509 4.844438 48 H 3.562911 5.188883 4.586888 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8971109880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8427075247 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000012 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 3.55D-15 for 2748. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2159 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 126. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 1393 610. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000246 -0.000003007 -0.000001939 2 9 -0.000000490 -0.000001565 -0.000000809 3 9 0.000002062 0.000002704 0.000001357 4 8 0.000000652 0.000000640 0.000000528 5 7 -0.000001904 0.000000656 0.000000903 6 7 -0.000002384 0.000001511 0.000001432 7 7 -0.000002916 0.000002260 0.000002062 8 7 0.000000517 -0.000000874 -0.000000626 9 7 0.000000126 0.000001878 0.000001212 10 6 -0.000002664 0.000002199 0.000001880 11 6 -0.000002303 0.000001139 0.000001017 12 6 -0.000001443 -0.000000247 0.000000082 13 6 0.000000060 -0.000000220 -0.000000117 14 6 0.000000798 -0.000001229 -0.000001002 15 6 0.000002303 -0.000001195 -0.000001249 16 6 0.000000385 -0.000001580 -0.000001063 17 6 -0.000000291 -0.000002606 -0.000001526 18 6 -0.000000005 -0.000001433 -0.000000978 19 6 0.000000120 0.000001264 0.000000889 20 6 0.000000010 -0.000000717 -0.000000536 21 6 -0.000000703 -0.000001144 -0.000000520 22 6 -0.000000880 -0.000000360 -0.000000113 23 6 0.000000134 0.000000614 0.000000336 24 6 0.000000799 0.000001053 0.000000430 25 6 0.000000727 0.000000410 0.000000089 26 6 0.000000471 0.000000219 -0.000000007 27 6 0.000001120 0.000001319 0.000000641 28 6 0.000001625 0.000001622 0.000000642 29 6 0.000001105 0.000000929 0.000000409 30 6 0.000000417 -0.000000141 -0.000000185 31 6 0.000000247 -0.000000543 -0.000000361 32 1 -0.000003005 0.000003034 0.000002566 33 1 -0.000002271 0.000000705 0.000000911 34 1 0.000000524 0.000000532 0.000000099 35 1 0.000000373 -0.000001942 -0.000001333 36 1 -0.000000756 -0.000003176 -0.000001923 37 1 -0.000001309 -0.000001970 -0.000000994 38 1 -0.000001261 -0.000000779 -0.000000234 39 1 0.000001379 0.000001887 0.000000932 40 1 0.000001330 0.000000673 0.000000206 41 1 0.000001469 0.000001886 0.000000908 42 1 0.000001397 0.000001225 0.000000496 43 1 0.000000187 -0.000000746 -0.000000519 44 1 -0.000001832 -0.000000993 -0.000000274 45 1 -0.000001717 -0.000000697 -0.000000106 46 1 0.000002705 -0.000000400 -0.000000782 47 1 0.000002733 -0.000001879 -0.000001743 48 1 0.000002603 -0.000000916 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003176 RMS 0.000001353 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 0.000000044 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= -2.27D-12 DEPred=-8.81D-12 R= 2.58D-01 Trust test= 2.58D-01 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.71387271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976506D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 -0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.665305D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983388 6.705347 2 9 0 -2.015821 10.796391 2.824373 3 9 0 2.461906 9.478492 0.052737 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107068 10.873408 5.928140 7 7 0 2.704441 12.485587 4.457014 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815247 4.266436 11.913518 10 6 0 3.051369 11.696185 5.506344 11 6 0 1.457801 12.111881 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084435 9.167519 4.203923 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446650 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201484 7.296350 8.061289 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211703 20 6 0 0.111994 6.451376 8.664037 21 6 0 -0.089775 6.418177 10.052227 22 6 0 0.857428 5.854166 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252416 5.352686 8.964999 25 6 0 1.295658 5.915994 8.134338 26 6 0 0.061837 9.644873 2.768031 27 6 0 1.202551 9.324513 2.032177 28 6 0 1.349008 9.801974 0.737666 29 6 0 0.392144 10.601094 0.127931 30 6 0 -0.751299 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144773 32 1 0 4.023663 11.731596 5.978945 33 1 0 0.798766 12.498484 3.461011 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955947 4.124738 36 1 0 -2.739598 7.103861 8.978921 37 1 0 -0.985783 6.852599 10.484247 38 1 0 0.697617 5.833799 11.965113 39 1 0 3.164674 4.936664 8.549748 40 1 0 1.455250 5.938342 7.061680 41 1 0 1.971920 8.707467 2.479581 42 1 0 0.541090 10.957475 -0.885619 43 1 0 -1.532122 11.548537 0.425907 44 1 0 -0.974359 11.057413 4.872949 45 1 0 -0.277746 10.078348 6.176999 46 1 0 -0.497672 6.482884 3.650286 47 1 0 -2.273079 6.493710 3.600654 48 1 0 -1.346260 7.412247 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892336 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622499 4.241475 4.795728 0.000000 5 N 5.413713 3.860097 5.492014 2.826806 0.000000 6 N 5.915547 5.161155 6.049137 3.047873 1.349132 7 N 7.603650 5.272549 5.338455 4.413819 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349740 9 N 9.344982 12.619597 13.025943 8.920143 10.071277 10 C 7.196425 5.803361 5.916709 3.989205 2.080706 11 C 6.559599 3.969759 5.035151 3.750535 1.344824 12 C 4.052617 3.006065 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744741 3.803339 5.649022 2.946299 5.024929 16 C 1.735412 4.199871 7.172930 2.922786 4.249574 17 C 1.715008 6.301590 9.520812 4.941144 5.873330 18 C 2.541795 6.309949 8.755334 4.027015 5.291357 19 C 8.184294 11.505241 12.136654 7.887248 9.074466 20 C 3.980050 7.583431 9.425498 4.684663 5.985488 21 C 4.700577 8.667196 10.764126 5.997309 6.957307 22 C 6.075184 9.887780 11.541244 6.875766 7.859538 23 C 6.759742 10.151651 11.114075 6.677720 7.912892 24 C 6.290350 9.249814 9.823165 5.530465 7.073631 25 C 4.973048 7.935987 8.908636 4.401229 6.062589 26 C 5.254619 2.376095 3.627787 2.357451 2.959187 27 C 6.423533 3.626557 2.351142 2.646960 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848040 3.620392 2.355802 4.946215 5.047405 30 C 6.926009 2.346963 3.614025 4.796701 4.630441 31 C 5.593399 1.355755 4.073021 3.684327 3.624070 32 H 7.990435 6.877594 6.529587 4.707145 3.122692 33 H 6.731209 3.350273 4.847960 4.242465 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233342 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213674 10.600532 6.002528 6.791754 37 H 4.426988 8.676874 11.295941 6.500956 7.200583 38 H 6.776863 10.749102 12.581780 7.894611 8.699202 39 H 7.115727 9.692979 9.660294 5.725941 7.413796 40 H 4.911154 7.321458 7.916521 3.567963 5.589993 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886860 4.508634 2.599507 5.991044 6.010126 43 H 7.367732 2.559751 4.514045 5.766747 5.367455 44 H 4.110086 2.312885 6.126610 3.364782 2.072522 45 H 3.472009 3.844033 6.735882 2.718548 2.046182 46 H 4.221926 4.646854 5.538513 2.603281 5.143158 47 H 3.518568 4.379710 6.626969 3.932861 5.938333 48 H 4.645933 3.475780 4.927474 3.337080 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425370 6.386695 0.000000 9 N 9.077153 11.152927 7.617035 0.000000 10 C 1.321581 1.358163 5.705330 9.840557 0.000000 11 C 2.203459 1.321926 5.619695 11.234686 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268895 4.341827 2.936434 9.933076 4.233641 14 C 4.598705 5.838929 2.467103 10.019528 5.690470 15 C 5.704054 6.832742 3.156643 10.327855 6.706622 16 C 4.708187 6.396349 1.304223 8.880048 5.965763 17 C 5.992437 7.999193 2.304994 7.760226 7.312917 18 C 5.202776 7.317331 1.376159 6.856218 6.506603 19 C 8.147464 10.283082 6.471359 1.163318 8.997933 20 C 5.569544 7.799456 2.454855 5.389543 6.791094 21 C 6.456260 8.713640 3.724396 4.831521 7.641283 22 C 7.169001 9.423195 4.867727 3.508992 8.243067 23 C 7.100840 9.303301 5.075133 2.592301 8.073228 24 C 6.302541 8.450120 4.238818 3.509436 7.269154 25 C 5.486498 7.659434 2.858236 4.832346 6.587828 26 C 3.959616 4.231510 4.394710 11.254137 4.543516 27 C 4.289028 4.257687 5.157694 11.404001 4.594866 28 C 5.353844 4.782523 6.512634 12.713150 5.406140 29 C 6.054548 5.257280 7.186387 13.811068 6.099018 30 C 5.826251 5.231696 6.663280 13.696181 6.059634 31 C 4.848681 4.738742 5.331457 12.483467 5.332402 32 H 2.100572 2.150610 6.330399 9.538932 1.081648 33 H 3.230984 2.150300 6.102717 12.178286 3.146632 34 H 3.239361 4.986409 1.873634 8.084748 4.352704 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856160 8.890905 3.348953 7.721971 8.165998 37 H 6.818412 9.037469 4.065943 5.637458 8.033582 38 H 7.989321 10.229622 5.828168 3.489828 9.034567 39 H 6.575431 8.599333 4.881095 3.491046 7.413924 40 H 5.105357 7.156199 2.511319 5.648467 6.174093 41 H 4.074571 4.326779 4.903109 10.588663 4.388500 42 H 6.991900 5.963132 8.262730 14.809052 6.906836 43 H 6.631295 5.922529 7.425801 14.614669 6.844050 44 H 3.262282 3.968155 4.053133 10.891617 4.125010 45 H 2.526142 4.200785 2.744773 9.134471 3.761673 46 H 5.590170 6.851042 2.959531 9.580966 6.574127 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029478 6.810233 4.157808 11.271599 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323886 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413361 2.953080 2.505770 1.501871 2.481056 17 C 7.162051 4.732503 4.781468 3.914705 4.691981 18 C 6.617666 4.331328 4.226764 3.662040 4.345549 19 C 10.276580 8.882834 8.851084 8.889263 9.228545 20 C 7.318157 5.298785 5.225766 4.916220 5.464049 21 C 8.292588 6.322791 6.462319 6.129745 6.764066 22 C 9.163269 7.398766 7.523042 7.323996 7.872313 23 C 9.165358 7.597204 7.555395 7.514812 7.903343 24 C 8.293578 6.771883 6.533121 6.569728 6.831550 25 C 7.327779 5.581748 5.284433 5.209910 5.523926 26 C 3.187210 2.502791 1.520213 2.534748 3.001528 27 C 3.555855 3.558565 2.529320 3.631781 3.688249 28 C 4.184577 4.691411 3.804238 4.784252 4.697961 29 C 4.495114 5.048623 4.346950 5.135721 5.138530 30 C 4.203075 4.366668 3.844396 4.425732 4.666688 31 C 3.554317 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551896 33 H 1.080665 2.847930 3.525237 4.801866 5.820937 34 H 4.360275 2.662464 1.921360 2.473356 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080588 5.685864 5.840307 4.953290 5.697774 37 H 8.532662 6.468045 6.753796 6.299238 7.052737 38 H 9.994889 8.253507 8.483004 8.258007 8.858137 39 H 8.549767 7.241476 6.880628 7.045291 7.165098 40 H 6.793967 5.116298 4.578755 4.582250 4.736425 41 H 3.860269 3.802171 2.722792 3.875183 3.838266 42 H 5.319201 6.093754 5.431267 6.189509 6.109924 43 H 4.867435 5.049419 4.694512 5.099547 5.380121 44 H 2.728888 1.090528 2.193459 2.812004 4.226497 45 H 3.310097 1.091126 2.181744 2.752677 4.187709 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715872 10.202887 6.705507 27 C 4.868910 7.214644 6.516518 10.420478 7.309296 28 C 6.129235 8.515844 7.875813 11.752682 8.693910 29 C 6.577103 8.976993 8.524247 12.810471 9.495459 30 C 5.864676 8.201587 7.933835 12.642360 9.045035 31 C 4.513857 6.829841 6.574511 11.406907 7.713146 32 H 6.755929 7.922122 7.025836 8.792077 7.098704 33 H 5.677229 7.564804 7.155648 11.189734 8.006913 34 H 2.414119 4.133192 3.109912 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862469 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110838 6.237091 9.648545 6.840816 42 H 7.644918 10.048518 9.604235 13.825682 10.568112 43 H 6.509879 8.765169 8.638857 13.542564 9.826034 44 H 3.360270 5.081038 4.953762 9.799818 6.063670 45 H 2.558333 3.871799 3.485469 8.044571 4.414995 46 H 2.756293 4.798088 4.169254 8.518661 5.050781 47 H 2.703064 4.532838 4.421248 9.433386 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968316 9.000097 8.949855 7.850090 6.650120 27 C 8.627752 9.521522 9.269804 8.058639 6.990211 28 C 10.014051 10.905865 10.628788 9.396878 8.355504 29 C 10.780570 11.773512 11.623185 10.445103 9.320357 30 C 10.267466 11.363727 11.377371 10.291976 9.074167 31 C 8.911807 10.034682 10.111073 9.076993 7.824281 32 H 7.857762 8.289006 8.012321 7.262530 6.775615 33 H 9.011313 9.968471 10.027298 9.136160 8.088020 34 H 5.030851 5.921354 5.768619 4.661694 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261491 5.278810 5.290275 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175353 8.952803 8.569355 7.307112 6.342391 42 H 11.859161 12.839657 12.659855 11.461980 10.360769 43 H 11.003044 12.152180 12.248666 11.208363 9.956997 44 H 7.009274 8.164468 8.485028 7.726634 6.497987 45 H 5.333814 6.431471 6.739754 6.042065 4.861272 46 H 6.415248 7.394214 7.256326 6.089869 4.862521 47 H 6.811410 7.960729 8.092713 7.110431 5.798614 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510032 5.415691 6.192595 6.978563 7.052515 33 H 3.027604 3.504098 3.871762 3.856793 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271859 8.290301 9.587220 10.018906 9.199185 37 H 8.272502 9.073955 10.447292 11.099693 10.461636 38 H 9.975711 10.540553 11.925866 12.764767 12.310680 39 H 8.076081 8.098264 9.380645 10.521392 10.511076 40 H 5.840839 6.068437 7.411619 8.423083 8.265743 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958906 4.029716 45 H 3.453155 4.465322 5.684105 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491668 5.258170 47 H 4.009353 4.749059 5.679861 6.002818 5.434002 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367511 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980530 4.932080 0.000000 35 H 2.821924 7.100081 4.716075 3.479358 0.000000 36 H 7.828974 8.726826 8.489365 5.173016 5.219205 37 H 9.082144 8.318468 9.186212 5.559778 6.815246 38 H 10.966872 9.037743 10.804999 6.943635 8.936748 39 H 9.374893 7.315600 9.416682 4.961796 8.060793 40 H 7.074123 6.428908 7.512074 2.703583 5.604223 41 H 3.371227 5.059699 4.087946 3.175956 4.531262 42 H 3.392060 7.736267 4.618906 6.934167 6.071241 43 H 2.137743 7.857257 3.943005 6.552919 4.572523 44 H 2.796421 5.163136 2.685931 3.641472 2.566121 45 H 4.096027 4.612437 3.793749 2.552436 3.055009 46 H 4.260370 7.308495 6.156624 2.616858 3.063773 47 H 4.433686 8.528814 6.746335 3.864069 2.517577 48 H 3.080085 7.765530 5.621139 3.718297 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304075 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992854 7.244898 5.378721 42 H 11.087038 12.184220 13.835385 11.496065 9.443885 43 H 9.714278 11.113979 13.068406 11.479266 9.188698 44 H 5.967047 7.011938 8.965514 8.253122 6.074409 45 H 4.770645 5.427629 7.243603 6.626999 4.574449 46 H 5.814309 6.861338 8.425341 6.309382 3.968380 47 H 5.432833 7.012117 8.900825 7.515789 5.117379 48 H 6.732154 8.111852 9.907824 8.018693 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955474 4.508711 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523947 6.455651 6.093238 4.759039 4.400001 47 H 4.917066 6.926138 6.014924 4.912514 4.844433 48 H 3.562904 5.188876 4.586886 4.420659 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970017027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425982702 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000011 -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 3.55D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 4.70D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2770 367. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000170 -0.000003053 -0.000001844 2 9 -0.000000524 -0.000001535 -0.000000972 3 9 0.000002175 0.000002695 0.000001294 4 8 0.000000641 0.000000873 0.000000219 5 7 -0.000002218 0.000000790 0.000000708 6 7 -0.000002034 0.000001274 0.000001404 7 7 -0.000002834 0.000002021 0.000001861 8 7 0.000000410 -0.000000945 -0.000000698 9 7 0.000000050 0.000001899 0.000001145 10 6 -0.000002731 0.000002455 0.000002039 11 6 -0.000002310 0.000001254 0.000001336 12 6 -0.000001444 -0.000000497 0.000000009 13 6 0.000000173 -0.000000106 -0.000000106 14 6 0.000000754 -0.000001312 -0.000000946 15 6 0.000002291 -0.000001054 -0.000001093 16 6 0.000000284 -0.000001650 -0.000001196 17 6 -0.000000425 -0.000002558 -0.000001652 18 6 -0.000000035 -0.000001411 -0.000000758 19 6 0.000000191 0.000001282 0.000000912 20 6 0.000000014 -0.000000710 -0.000000421 21 6 -0.000000719 -0.000001098 -0.000000646 22 6 -0.000000622 -0.000000490 -0.000000177 23 6 -0.000000051 0.000000672 0.000000402 24 6 0.000000774 0.000001038 0.000000510 25 6 0.000000748 0.000000357 0.000000092 26 6 0.000000567 0.000000198 0.000000100 27 6 0.000001286 0.000001280 0.000000535 28 6 0.000001327 0.000001687 0.000000842 29 6 0.000001189 0.000000910 0.000000373 30 6 0.000000542 -0.000000177 -0.000000225 31 6 0.000000083 -0.000000417 -0.000000388 32 1 -0.000003013 0.000003030 0.000002511 33 1 -0.000002279 0.000000725 0.000000942 34 1 0.000000562 0.000000393 0.000000263 35 1 0.000000346 -0.000001977 -0.000001324 36 1 -0.000000663 -0.000003187 -0.000001914 37 1 -0.000001309 -0.000001935 -0.000000993 38 1 -0.000001244 -0.000000761 -0.000000245 39 1 0.000001360 0.000001872 0.000000956 40 1 0.000001316 0.000000687 0.000000158 41 1 0.000001463 0.000001872 0.000000941 42 1 0.000001375 0.000001222 0.000000546 43 1 0.000000163 -0.000000753 -0.000000505 44 1 -0.000001829 -0.000001019 -0.000000308 45 1 -0.000001694 -0.000000598 -0.000000022 46 1 0.000002727 -0.000000412 -0.000000793 47 1 0.000002729 -0.000001917 -0.000001760 48 1 0.000002608 -0.000000915 -0.000001109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003187 RMS 0.000001352 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 0.000000046 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= 1.36D-12 DEPred=-7.67D-12 R=-1.78D-01 Trust test=-1.78D-01 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.96728812D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976486D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 -0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 -0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 -0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 -0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A59 2.09711 -0.00000 0.00000 0.00000 0.00000 2.09711 A60 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A61 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09289 A62 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A63 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A64 2.08247 -0.00000 0.00000 -0.00000 -0.00000 2.08247 A65 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A66 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A67 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A68 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 A69 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A70 2.08740 -0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A72 2.07060 -0.00000 0.00000 -0.00000 -0.00000 2.07060 A73 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A74 2.13564 0.00000 0.00000 0.00000 0.00000 2.13564 A75 2.06335 0.00000 0.00000 -0.00000 -0.00000 2.06335 A76 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A77 2.11957 -0.00000 0.00000 0.00000 0.00000 2.11957 A78 2.08230 0.00000 0.00000 0.00000 0.00000 2.08230 A79 2.11936 -0.00000 0.00000 0.00000 0.00000 2.11936 A80 2.08153 -0.00000 0.00000 -0.00000 -0.00000 2.08153 A81 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A82 2.05433 -0.00000 0.00000 -0.00000 -0.00000 2.05433 A83 2.14549 -0.00000 0.00000 -0.00000 -0.00000 2.14549 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D2 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D3 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D4 -3.10973 -0.00000 0.00000 0.00000 0.00000 -3.10973 D5 1.28137 -0.00000 0.00000 0.00000 0.00000 1.28137 D6 -0.82922 0.00000 0.00000 0.00000 0.00000 -0.82922 D7 -2.93627 -0.00000 0.00000 0.00000 0.00000 -2.93627 D8 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D9 3.06121 -0.00000 0.00000 -0.00000 -0.00000 3.06120 D10 -0.01017 0.00000 0.00000 0.00000 0.00000 -0.01017 D11 3.13946 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0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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=-8.995792D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983396 6.705352 2 9 0 -2.015820 10.796384 2.824369 3 9 0 2.461926 9.478505 0.052754 4 8 0 1.049064 8.394231 4.505523 5 7 0 1.083579 11.158344 5.096594 6 7 0 2.107081 10.873412 5.928108 7 7 0 2.704411 12.485615 4.456992 8 7 0 -0.529294 7.361544 6.476197 9 7 0 3.815240 4.266418 11.913516 10 6 0 3.051366 11.696201 5.506304 11 6 0 1.457768 12.111903 4.225239 12 6 0 -0.144641 10.403712 5.144058 13 6 0 -0.084434 9.167515 4.203927 14 6 0 -1.387740 8.321465 4.371864 15 6 0 -1.376294 7.099203 3.446652 16 6 0 -1.519538 7.873710 5.799365 17 6 0 -2.201483 7.296358 8.061294 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016497 4.738408 11.211702 20 6 0 0.111992 6.451372 8.664040 21 6 0 -0.089769 6.418188 10.052230 22 6 0 0.857433 5.854174 10.892030 23 6 0 2.034937 5.317646 10.349718 24 6 0 2.252402 5.352659 8.964997 25 6 0 1.295646 5.915970 8.134337 26 6 0 0.061842 9.644871 2.768036 27 6 0 1.202560 9.324517 2.032186 28 6 0 1.349023 9.801981 0.737678 29 6 0 0.392159 10.601099 0.127939 30 6 0 -0.751289 10.927087 0.851525 31 6 0 -0.895471 10.448475 2.144774 32 1 0 4.023670 11.731614 5.978886 33 1 0 0.798715 12.498512 3.461028 34 1 0 0.851651 7.943408 5.351503 35 1 0 -2.242822 8.955942 4.124738 36 1 0 -2.739595 7.103873 8.978928 37 1 0 -0.985768 6.852626 10.484253 38 1 0 0.697630 5.833820 11.965117 39 1 0 3.164653 4.936622 8.549745 40 1 0 1.455230 5.938307 7.061679 41 1 0 1.971929 8.707473 2.479593 42 1 0 0.541109 10.957483 -0.885610 43 1 0 -1.532112 11.548535 0.425907 44 1 0 -0.974366 11.057402 4.872957 45 1 0 -0.277736 10.078344 6.177004 46 1 0 -0.497666 6.482881 3.650290 47 1 0 -2.273073 6.493705 3.600655 48 1 0 -1.346254 7.412242 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892334 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622497 4.241477 4.795725 0.000000 5 N 5.413709 3.860090 5.491997 2.826814 0.000000 6 N 5.915559 5.161147 6.049088 3.047866 1.349132 7 N 7.603646 5.272527 5.338429 4.413836 2.190396 8 N 2.553814 5.229124 7.395238 2.727859 4.349754 9 N 9.344982 12.619600 13.025935 8.920142 10.071298 10 C 7.196433 5.803345 5.916657 3.989208 2.080706 11 C 6.559587 3.969741 5.035152 3.750558 1.344824 12 C 4.052608 3.006071 5.794099 2.422946 1.442306 13 C 4.016747 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985708 5.900286 2.441551 3.831519 15 C 3.744747 3.803338 5.649031 2.946297 5.024929 16 C 1.735412 4.199872 7.172933 2.922787 4.249580 17 C 1.715008 6.301590 9.520812 4.941143 5.873331 18 C 2.541795 6.309950 8.755334 4.027015 5.291367 19 C 8.184294 11.505244 12.136647 7.887248 9.074486 20 C 3.980050 7.583433 9.425496 4.684663 5.985502 21 C 4.700578 8.667194 10.764117 5.997304 6.957309 22 C 6.075185 9.887779 11.541235 6.875761 7.859545 23 C 6.759742 10.151654 11.114070 6.677720 7.912910 24 C 6.290349 9.249820 9.823166 5.530470 7.073661 25 C 4.973047 7.935994 8.908639 4.401235 6.062618 26 C 5.254618 2.376096 3.627787 2.357450 2.959178 27 C 6.423533 3.626557 2.351142 2.646958 3.573189 28 C 7.602387 4.082313 1.346221 4.033409 4.572782 29 C 7.848042 3.620391 2.355802 4.946214 5.047388 30 C 6.926010 2.346963 3.614024 4.796700 4.630425 31 C 5.593398 1.355755 4.073021 3.684327 3.624058 32 H 7.990450 6.877577 6.529516 4.707144 3.122693 33 H 6.731187 3.350251 4.847994 4.242495 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233355 35 H 2.858691 2.264888 6.244100 3.361105 4.106096 36 H 2.451175 7.213673 10.600532 6.002526 6.791753 37 H 4.426989 8.676869 11.295929 6.500946 7.200574 38 H 6.776864 10.749099 12.581767 7.894603 8.699202 39 H 7.115726 9.692989 9.660299 5.725950 7.413835 40 H 4.911151 7.321468 7.916531 3.567978 5.590033 41 H 6.561848 4.514926 2.593094 2.248153 3.693864 42 H 8.886862 4.508634 2.599507 5.991042 6.010107 43 H 7.367732 2.559750 4.514045 5.766746 5.367439 44 H 4.110066 2.312892 6.126613 3.364782 2.072521 45 H 3.472008 3.844045 6.735874 2.718545 2.046183 46 H 4.221932 4.646853 5.538521 2.603278 5.143160 47 H 3.518578 4.379709 6.626979 3.932859 5.938334 48 H 4.645939 3.475777 4.927485 3.337078 5.216348 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425392 6.386717 0.000000 9 N 9.077184 11.152977 7.617034 0.000000 10 C 1.321581 1.358163 5.705355 9.840607 0.000000 11 C 2.203459 1.321926 5.619711 11.234719 2.086501 12 C 2.430145 3.594924 3.343253 9.958543 3.466441 13 C 3.268887 4.341829 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704049 6.832743 3.156640 10.327849 6.706618 16 C 4.708200 6.396357 1.304223 8.880047 5.965776 17 C 5.992456 7.999199 2.304994 7.760226 7.312936 18 C 5.202800 7.317350 1.376159 6.856218 6.506630 19 C 8.147495 10.283128 6.471358 1.163318 8.997982 20 C 5.569572 7.799486 2.454855 5.389542 6.791130 21 C 6.456280 8.713656 3.724395 4.831521 7.641309 22 C 7.169023 9.423219 4.867726 3.508992 8.243099 23 C 7.100871 9.303344 5.075132 2.592301 8.073274 24 C 6.302581 8.450177 4.238818 3.509436 7.269212 25 C 5.486538 7.659486 2.858236 4.832346 6.587882 26 C 3.959592 4.231498 4.394711 11.254135 4.543493 27 C 4.288991 4.257673 5.157695 11.403996 4.594830 28 C 5.353801 4.782496 6.512635 12.713144 5.406093 29 C 6.054509 5.257244 7.186388 13.811064 6.098971 30 C 5.826222 5.231660 6.663281 13.696180 6.059595 31 C 4.848660 4.738717 5.331459 12.483467 5.332375 32 H 2.100572 2.150609 6.330428 9.538995 1.081648 33 H 3.230984 2.150299 6.102729 12.178314 3.146632 34 H 3.239368 4.986433 1.873636 8.084747 4.352720 35 H 5.084337 6.086386 3.317777 10.925054 6.119327 36 H 6.856179 8.890909 3.348953 7.721970 8.166017 37 H 6.818423 9.037470 4.065941 5.637459 8.033595 38 H 7.989338 10.229638 5.828166 3.489829 9.034592 39 H 6.575478 8.599404 4.881095 3.491045 7.413992 40 H 5.105404 7.156262 2.511320 5.648467 6.174155 41 H 4.074532 4.326776 4.903110 10.588657 4.388469 42 H 6.991858 5.963091 8.262732 14.809048 6.906783 43 H 6.631269 5.922490 7.425803 14.614669 6.844012 44 H 3.262286 3.968151 4.053127 10.891614 4.125010 45 H 2.526150 4.200786 2.744777 9.134468 3.761678 46 H 5.590163 6.851050 2.959527 9.580959 6.574126 47 H 6.616995 7.836559 3.473133 10.541918 7.684213 48 H 6.029466 6.810228 4.157805 11.271593 6.880551 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323893 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810789 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953079 2.505770 1.501871 2.481056 17 C 7.162047 4.732496 4.781466 3.914705 4.691985 18 C 6.617676 4.331326 4.226763 3.662040 4.345549 19 C 10.276611 8.882835 8.851084 8.889262 9.228540 20 C 7.318174 5.298784 5.225766 4.916219 5.464047 21 C 8.292592 6.322781 6.462313 6.129743 6.764066 22 C 9.163279 7.398759 7.523037 7.323994 7.872311 23 C 9.165386 7.597205 7.555394 7.514811 7.903338 24 C 8.293620 6.771892 6.533126 6.569727 6.831543 25 C 7.327818 5.581757 5.284439 5.209910 5.523920 26 C 3.187209 2.502790 1.520213 2.534749 3.001530 27 C 3.555860 3.558561 2.529320 3.631785 3.688255 28 C 4.184573 4.691407 3.804238 4.784256 4.697968 29 C 4.495100 5.048621 4.346950 5.135725 5.138537 30 C 4.203056 4.366668 3.844397 4.425734 4.666692 31 C 3.554303 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453659 5.157673 6.595073 7.551890 33 H 1.080665 2.847929 3.525250 4.801868 5.820946 34 H 4.360299 2.662466 1.921360 2.473356 3.050389 35 H 4.864623 2.745435 2.170178 1.093068 2.158276 36 H 8.080581 5.685855 5.840303 4.953290 5.697779 37 H 8.532650 6.468028 6.753785 6.299235 7.052739 38 H 9.994891 8.253495 8.482996 8.258004 8.858137 39 H 8.549822 7.241491 6.880636 7.045291 7.165089 40 H 6.794018 5.116316 4.578766 4.582250 4.736414 41 H 3.860283 3.802166 2.722791 3.875186 3.838272 42 H 5.319185 6.093752 5.431267 6.189513 6.109930 43 H 4.867411 5.049420 4.694513 5.099549 5.380124 44 H 2.728881 1.090528 2.193457 2.811997 4.226492 45 H 3.310095 1.091126 2.181745 2.752683 4.187712 46 H 5.986668 4.210568 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769032 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850550 6.217454 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752678 8.693908 29 C 6.577105 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201587 7.933836 12.642359 9.045035 31 C 4.513858 6.829840 6.574511 11.406907 7.713147 32 H 6.755946 7.922150 7.025870 8.792139 7.098749 33 H 5.677228 7.564790 7.155650 11.189760 8.006923 34 H 2.414120 4.133192 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746924 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766757 4.026796 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648540 6.840814 42 H 7.644921 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765169 8.638858 13.542564 9.826035 44 H 3.360259 5.081020 4.953751 9.799814 6.063662 45 H 2.558338 3.871795 3.485467 8.044568 4.414992 46 H 2.756293 4.798092 4.169254 8.518655 5.050778 47 H 2.703065 4.532844 4.421249 9.433380 5.597159 48 H 3.435157 5.726938 5.397136 10.189864 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968310 9.000091 8.949854 7.850094 6.650125 27 C 8.627744 9.521514 9.269801 8.058641 6.990215 28 C 10.014044 10.905857 10.628785 9.396880 8.355507 29 C 10.780564 11.773506 11.623182 10.445106 9.320361 30 C 10.267461 11.363722 11.377371 10.291980 9.074171 31 C 8.911803 10.034678 10.111073 9.076998 7.824286 32 H 7.857799 8.289050 8.012379 7.262598 6.775677 33 H 9.011309 9.968474 10.027319 9.136197 8.088054 34 H 5.030846 5.921350 5.768618 4.661698 3.471571 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940021 4.261493 5.278810 5.290273 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175344 8.952794 8.569350 7.307114 6.342395 42 H 11.859155 12.839651 12.659853 11.461982 10.360773 43 H 11.003041 12.152177 12.248666 11.208367 9.957002 44 H 7.009257 8.164454 8.485023 7.726637 6.497990 45 H 5.333802 6.431461 6.739751 6.042070 4.861279 46 H 6.415248 7.394212 7.256321 6.089860 4.862513 47 H 6.811413 7.960730 8.092708 7.110421 5.798604 48 H 7.818390 8.910807 8.889412 7.764958 6.488748 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382791 2.726834 2.397688 1.386489 32 H 5.510003 5.415645 6.192534 6.978504 7.052469 33 H 3.027621 3.504130 3.871790 3.856806 3.417806 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047874 5.008923 5.062022 4.101708 36 H 7.271857 8.290300 9.587220 10.018906 9.199185 37 H 8.272492 9.073944 10.447280 11.099683 10.461628 38 H 9.975703 10.540543 11.925855 12.764758 12.310673 39 H 8.076089 8.098271 9.380651 10.521399 10.511083 40 H 5.840849 6.068447 7.411629 8.423093 8.265752 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906603 4.958912 4.029723 45 H 3.453155 4.465316 5.684100 6.108455 5.413442 46 H 3.330106 3.685638 4.786439 5.491673 5.258173 47 H 4.009356 4.749065 5.679869 6.002825 5.434006 48 H 2.665144 3.207547 3.967100 4.283929 3.886534 31 32 33 34 35 31 C 0.000000 32 H 6.367480 0.000000 33 H 2.967397 4.162700 0.000000 34 H 4.428420 4.980544 4.932106 0.000000 35 H 2.821926 7.100080 4.716064 3.479359 0.000000 36 H 7.828973 8.726855 8.489346 5.173015 5.219205 37 H 9.082136 8.318493 9.186191 5.559770 6.815244 38 H 10.966866 9.037781 10.804993 6.943629 8.936747 39 H 9.374901 7.315678 9.416734 4.961803 8.060794 40 H 7.074133 6.428976 7.512122 2.703597 5.604224 41 H 3.371227 5.059655 4.087985 3.175954 4.531265 42 H 3.392061 7.736201 4.618917 6.934166 6.071246 43 H 2.137743 7.857213 3.942990 6.552919 4.572526 44 H 2.796427 5.163139 2.685919 3.641471 2.566115 45 H 4.096032 4.612445 3.793744 2.552434 3.055019 46 H 4.260371 7.308491 6.156643 2.616853 3.063772 47 H 4.433687 8.528813 6.746339 3.864066 2.517577 48 H 3.080086 7.765514 5.621150 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757200 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732869 9.992841 7.244905 5.378732 42 H 11.087039 12.184210 13.835375 11.496071 9.443894 43 H 9.714278 11.113971 13.068400 11.479273 9.188706 44 H 5.967028 7.011912 8.965496 8.253133 6.074420 45 H 4.770640 5.427610 7.243588 6.627009 4.574464 46 H 5.814315 6.861341 8.425340 6.309370 3.968367 47 H 5.432842 7.012125 8.900829 7.515774 5.117363 48 H 6.732159 8.111853 9.907823 8.018684 5.635095 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955480 4.508719 0.000000 45 H 4.539948 7.164071 6.067127 1.773242 0.000000 46 H 3.523953 6.455657 6.093240 4.759034 4.400001 47 H 4.917072 6.926147 6.014927 4.912508 4.844439 48 H 3.562911 5.188884 4.586889 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970497365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426462703 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 934. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3617 722. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000258 -0.000003002 -0.000001944 2 9 -0.000000474 -0.000001573 -0.000000818 3 9 0.000002074 0.000002701 0.000001347 4 8 0.000000642 0.000000647 0.000000534 5 7 -0.000001933 0.000000613 0.000000938 6 7 -0.000002401 0.000001550 0.000001381 7 7 -0.000002843 0.000002282 0.000002070 8 7 0.000000501 -0.000000861 -0.000000642 9 7 0.000000137 0.000001871 0.000001222 10 6 -0.000002678 0.000002182 0.000001892 11 6 -0.000002328 0.000001104 0.000001044 12 6 -0.000001418 -0.000000226 0.000000084 13 6 0.000000063 -0.000000198 -0.000000123 14 6 0.000000791 -0.000001226 -0.000001001 15 6 0.000002300 -0.000001200 -0.000001250 16 6 0.000000401 -0.000001597 -0.000001042 17 6 -0.000000301 -0.000002604 -0.000001532 18 6 0.000000013 -0.000001431 -0.000001009 19 6 0.000000031 0.000001319 0.000000809 20 6 0.000000020 -0.000000720 -0.000000526 21 6 -0.000000694 -0.000001151 -0.000000519 22 6 -0.000000817 -0.000000391 -0.000000120 23 6 0.000000142 0.000000609 0.000000342 24 6 0.000000797 0.000001047 0.000000491 25 6 0.000000745 0.000000401 0.000000100 26 6 0.000000463 0.000000222 -0.000000027 27 6 0.000001092 0.000001320 0.000000670 28 6 0.000001648 0.000001606 0.000000654 29 6 0.000001093 0.000000940 0.000000393 30 6 0.000000398 -0.000000138 -0.000000165 31 6 0.000000263 -0.000000559 -0.000000336 32 1 -0.000002998 0.000003037 0.000002568 33 1 -0.000002291 0.000000718 0.000000886 34 1 0.000000533 0.000000526 0.000000097 35 1 0.000000377 -0.000001946 -0.000001334 36 1 -0.000000763 -0.000003178 -0.000001907 37 1 -0.000001315 -0.000001968 -0.000000992 38 1 -0.000001260 -0.000000779 -0.000000243 39 1 0.000001367 0.000001894 0.000000938 40 1 0.000001329 0.000000674 0.000000210 41 1 0.000001466 0.000001888 0.000000906 42 1 0.000001400 0.000001229 0.000000485 43 1 0.000000185 -0.000000745 -0.000000520 44 1 -0.000001827 -0.000000999 -0.000000269 45 1 -0.000001713 -0.000000691 -0.000000128 46 1 0.000002703 -0.000000399 -0.000000784 47 1 0.000002735 -0.000001880 -0.000001744 48 1 0.000002603 -0.000000918 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003178 RMS 0.000001353 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 0.000000044 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= 1.96D-11 DEPred=-9.00D-12 R=-2.17D+00 Trust test=-2.17D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.89091518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976508D-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 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -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=-8.876905D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983389 6.705347 2 9 0 -2.015821 10.796391 2.824373 3 9 0 2.461906 9.478493 0.052737 4 8 0 1.049063 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107068 10.873409 5.928141 7 7 0 2.704441 12.485588 4.457014 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815246 4.266435 11.913518 10 6 0 3.051368 11.696185 5.506344 11 6 0 1.457800 12.111881 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084435 9.167519 4.203923 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446650 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201484 7.296351 8.061289 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738421 11.211703 20 6 0 0.111995 6.451376 8.664037 21 6 0 -0.089775 6.418178 10.052227 22 6 0 0.857428 5.854166 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252415 5.352685 8.964999 25 6 0 1.295657 5.915993 8.134338 26 6 0 0.061837 9.644873 2.768031 27 6 0 1.202551 9.324513 2.032177 28 6 0 1.349008 9.801974 0.737666 29 6 0 0.392144 10.601094 0.127931 30 6 0 -0.751299 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144773 32 1 0 4.023662 11.731598 5.978946 33 1 0 0.798766 12.498484 3.461010 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955947 4.124738 36 1 0 -2.739598 7.103862 8.978921 37 1 0 -0.985782 6.852600 10.484247 38 1 0 0.697618 5.833800 11.965113 39 1 0 3.164674 4.936662 8.549748 40 1 0 1.455249 5.938340 7.061680 41 1 0 1.971920 8.707467 2.479581 42 1 0 0.541090 10.957475 -0.885619 43 1 0 -1.532122 11.548537 0.425907 44 1 0 -0.974360 11.057413 4.872949 45 1 0 -0.277746 10.078347 6.176999 46 1 0 -0.497671 6.482884 3.650286 47 1 0 -2.273078 6.493710 3.600654 48 1 0 -1.346260 7.412246 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622498 4.241475 4.795728 0.000000 5 N 5.413712 3.860097 5.492014 2.826806 0.000000 6 N 5.915546 5.161154 6.049138 3.047873 1.349132 7 N 7.603649 5.272549 5.338455 4.413819 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349740 9 N 9.344982 12.619597 13.025943 8.920143 10.071278 10 C 7.196425 5.803361 5.916710 3.989205 2.080706 11 C 6.559598 3.969759 5.035151 3.750536 1.344824 12 C 4.052616 3.006065 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744741 3.803339 5.649022 2.946299 5.024929 16 C 1.735412 4.199870 7.172930 2.922786 4.249574 17 C 1.715008 6.301590 9.520812 4.941144 5.873329 18 C 2.541795 6.309949 8.755334 4.027015 5.291357 19 C 8.184294 11.505241 12.136654 7.887249 9.074467 20 C 3.980050 7.583431 9.425498 4.684663 5.985488 21 C 4.700577 8.667195 10.764125 5.997309 6.957306 22 C 6.075184 9.887780 11.541244 6.875766 7.859538 23 C 6.759742 10.151651 11.114075 6.677720 7.912892 24 C 6.290350 9.249814 9.823166 5.530465 7.073632 25 C 4.973048 7.935988 8.908637 4.401229 6.062590 26 C 5.254619 2.376095 3.627787 2.357451 2.959187 27 C 6.423532 3.626557 2.351142 2.646960 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848039 3.620392 2.355802 4.946215 5.047405 30 C 6.926009 2.346963 3.614025 4.796701 4.630441 31 C 5.593398 1.355755 4.073021 3.684327 3.624070 32 H 7.990435 6.877594 6.529587 4.707146 3.122692 33 H 6.731208 3.350272 4.847960 4.242465 2.133606 34 H 4.078723 4.769511 5.746850 0.978721 3.233342 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213674 10.600532 6.002527 6.791753 37 H 4.426988 8.676874 11.295940 6.500955 7.200582 38 H 6.776863 10.749101 12.581780 7.894611 8.699202 39 H 7.115727 9.692980 9.660295 5.725941 7.413797 40 H 4.911154 7.321458 7.916522 3.567964 5.589994 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886859 4.508634 2.599507 5.991044 6.010126 43 H 7.367732 2.559751 4.514045 5.766747 5.367455 44 H 4.110085 2.312885 6.126610 3.364782 2.072522 45 H 3.472008 3.844033 6.735882 2.718548 2.046182 46 H 4.221926 4.646855 5.538514 2.603281 5.143158 47 H 3.518569 4.379710 6.626969 3.932861 5.938333 48 H 4.645934 3.475780 4.927474 3.337080 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425371 6.386695 0.000000 9 N 9.077154 11.152928 7.617035 0.000000 10 C 1.321581 1.358163 5.705330 9.840558 0.000000 11 C 2.203459 1.321926 5.619695 11.234687 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268895 4.341827 2.936434 9.933076 4.233641 14 C 4.598705 5.838929 2.467103 10.019529 5.690470 15 C 5.704055 6.832742 3.156643 10.327855 6.706622 16 C 4.708187 6.396349 1.304223 8.880048 5.965763 17 C 5.992436 7.999192 2.304994 7.760226 7.312916 18 C 5.202776 7.317331 1.376160 6.856218 6.506603 19 C 8.147464 10.283082 6.471359 1.163318 8.997934 20 C 5.569544 7.799457 2.454855 5.389543 6.791095 21 C 6.456260 8.713639 3.724396 4.831521 7.641282 22 C 7.169001 9.423195 4.867727 3.508992 8.243067 23 C 7.100840 9.303301 5.075133 2.592301 8.073229 24 C 6.302542 8.450122 4.238818 3.509437 7.269156 25 C 5.486499 7.659436 2.858236 4.832347 6.587830 26 C 3.959617 4.231511 4.394710 11.254137 4.543516 27 C 4.289028 4.257687 5.157694 11.404001 4.594866 28 C 5.353844 4.782523 6.512634 12.713150 5.406140 29 C 6.054548 5.257280 7.186387 13.811068 6.099018 30 C 5.826251 5.231696 6.663280 13.696182 6.059634 31 C 4.848681 4.738742 5.331457 12.483467 5.332402 32 H 2.100572 2.150610 6.330399 9.538933 1.081648 33 H 3.230984 2.150300 6.102718 12.178287 3.146632 34 H 3.239361 4.986410 1.873634 8.084749 4.352704 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856159 8.890904 3.348953 7.721971 8.165998 37 H 6.818411 9.037468 4.065943 5.637458 8.033581 38 H 7.989320 10.229622 5.828168 3.489828 9.034567 39 H 6.575433 8.599335 4.881095 3.491046 7.413926 40 H 5.105358 7.156201 2.511319 5.648468 6.174095 41 H 4.074571 4.326779 4.903109 10.588663 4.388501 42 H 6.991900 5.963132 8.262730 14.809052 6.906836 43 H 6.631295 5.922529 7.425801 14.614669 6.844050 44 H 3.262282 3.968155 4.053132 10.891617 4.125010 45 H 2.526142 4.200785 2.744773 9.134471 3.761673 46 H 5.590170 6.851043 2.959531 9.580966 6.574127 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029479 6.810233 4.157808 11.271599 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323886 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732502 4.781468 3.914705 4.691982 18 C 6.617666 4.331328 4.226764 3.662040 4.345549 19 C 10.276581 8.882834 8.851084 8.889264 9.228545 20 C 7.318157 5.298785 5.225766 4.916220 5.464049 21 C 8.292588 6.322791 6.462319 6.129745 6.764066 22 C 9.163269 7.398766 7.523042 7.323996 7.872313 23 C 9.165359 7.597204 7.555395 7.514812 7.903343 24 C 8.293580 6.771884 6.533121 6.569728 6.831550 25 C 7.327780 5.581748 5.284434 5.209910 5.523926 26 C 3.187210 2.502791 1.520213 2.534748 3.001528 27 C 3.555855 3.558565 2.529320 3.631781 3.688249 28 C 4.184577 4.691411 3.804238 4.784252 4.697961 29 C 4.495114 5.048623 4.346950 5.135721 5.138530 30 C 4.203075 4.366668 3.844396 4.425732 4.666689 31 C 3.554317 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595073 7.551896 33 H 1.080665 2.847930 3.525237 4.801866 5.820937 34 H 4.360275 2.662464 1.921359 2.473356 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080587 5.685863 5.840306 4.953290 5.697775 37 H 8.532661 6.468045 6.753795 6.299238 7.052737 38 H 9.994889 8.253506 8.483004 8.258007 8.858137 39 H 8.549769 7.241477 6.880629 7.045291 7.165098 40 H 6.793968 5.116299 4.578755 4.582250 4.736424 41 H 3.860269 3.802171 2.722792 3.875183 3.838266 42 H 5.319201 6.093754 5.431267 6.189509 6.109924 43 H 4.867435 5.049419 4.694512 5.099547 5.380122 44 H 2.728888 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187709 46 H 5.986657 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760415 2.481901 3.717278 1.402952 26 C 3.850549 6.217455 5.715872 10.202887 6.705507 27 C 4.868910 7.214644 6.516518 10.420478 7.309296 28 C 6.129235 8.515844 7.875813 11.752682 8.693910 29 C 6.577103 8.976993 8.524247 12.810472 9.495459 30 C 5.864676 8.201587 7.933835 12.642360 9.045035 31 C 4.513857 6.829841 6.574511 11.406908 7.713146 32 H 6.755930 7.922122 7.025836 8.792078 7.098704 33 H 5.677229 7.564803 7.155648 11.189735 8.006913 34 H 2.414119 4.133192 3.109912 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862469 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110838 6.237091 9.648545 6.840816 42 H 7.644918 10.048518 9.604234 13.825682 10.568112 43 H 6.509879 8.765169 8.638857 13.542564 9.826034 44 H 3.360269 5.081037 4.953761 9.799818 6.063670 45 H 2.558333 3.871798 3.485468 8.044571 4.414994 46 H 2.756293 4.798088 4.169254 8.518661 5.050780 47 H 2.703064 4.532838 4.421248 9.433385 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968315 9.000096 8.949856 7.850091 6.650121 27 C 8.627751 9.521522 9.269804 8.058639 6.990211 28 C 10.014051 10.905865 10.628788 9.396878 8.355504 29 C 10.780570 11.773512 11.623185 10.445103 9.320357 30 C 10.267466 11.363727 11.377371 10.291976 9.074167 31 C 8.911807 10.034682 10.111073 9.076994 7.824281 32 H 7.857761 8.289005 8.012321 7.262531 6.775617 33 H 9.011313 9.968471 10.027298 9.136161 8.088021 34 H 5.030851 5.921354 5.768619 4.661694 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261492 5.278810 5.290275 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175353 8.952802 8.569355 7.307112 6.342392 42 H 11.859160 12.839657 12.659856 11.461980 10.360769 43 H 11.003044 12.152180 12.248667 11.208363 9.956997 44 H 7.009274 8.164468 8.485028 7.726634 6.497987 45 H 5.333813 6.431471 6.739754 6.042065 4.861273 46 H 6.415248 7.394214 7.256326 6.089868 4.862521 47 H 6.811410 7.960729 8.092713 7.110431 5.798614 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510032 5.415691 6.192595 6.978563 7.052515 33 H 3.027603 3.504098 3.871761 3.856793 3.417809 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271858 8.290301 9.587220 10.018906 9.199185 37 H 8.272502 9.073955 10.447291 11.099693 10.461636 38 H 9.975711 10.540553 11.925866 12.764767 12.310680 39 H 8.076081 8.098265 9.380646 10.521393 10.511076 40 H 5.840839 6.068437 7.411620 8.423084 8.265744 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958906 4.029716 45 H 3.453155 4.465322 5.684105 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491668 5.258170 47 H 4.009353 4.749059 5.679861 6.002818 5.434002 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367511 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980531 4.932080 0.000000 35 H 2.821924 7.100082 4.716075 3.479358 0.000000 36 H 7.828974 8.726825 8.489364 5.173016 5.219205 37 H 9.082144 8.318467 9.186211 5.559777 6.815246 38 H 10.966872 9.037742 10.804999 6.943635 8.936748 39 H 9.374894 7.315602 9.416683 4.961796 8.060793 40 H 7.074124 6.428911 7.512076 2.703584 5.604223 41 H 3.371227 5.059700 4.087946 3.175957 4.531262 42 H 3.392060 7.736267 4.618906 6.934167 6.071241 43 H 2.137743 7.857257 3.943005 6.552919 4.572523 44 H 2.796421 5.163136 2.685932 3.641472 2.566121 45 H 4.096027 4.612437 3.793749 2.552435 3.055010 46 H 4.260371 7.308496 6.156624 2.616858 3.063773 47 H 4.433686 8.528815 6.746335 3.864069 2.517577 48 H 3.080085 7.765530 5.621139 3.718297 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304075 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992853 7.244899 5.378722 42 H 11.087038 12.184219 13.835384 11.496066 9.443885 43 H 9.714277 11.113978 13.068406 11.479267 9.188698 44 H 5.967047 7.011937 8.965514 8.253123 6.074409 45 H 4.770644 5.427628 7.243603 6.626999 4.574450 46 H 5.814310 6.861338 8.425341 6.309381 3.968379 47 H 5.432834 7.012117 8.900825 7.515788 5.117378 48 H 6.732154 8.111852 9.907824 8.018692 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955475 4.508711 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523947 6.455651 6.093239 4.759039 4.400001 47 H 4.917066 6.926138 6.014924 4.912514 4.844433 48 H 3.562904 5.188876 4.586886 4.420659 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969926153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425891828 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1533. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2988 2517. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1533. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2232 1105. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000188 -0.000003043 -0.000001859 2 9 -0.000000500 -0.000001539 -0.000000994 3 9 0.000002198 0.000002692 0.000001275 4 8 0.000000614 0.000000876 0.000000220 5 7 -0.000002119 0.000000764 0.000000792 6 7 -0.000002135 0.000001317 0.000001276 7 7 -0.000002723 0.000002100 0.000001820 8 7 0.000000344 -0.000000924 -0.000000714 9 7 0.000000103 0.000001867 0.000001191 10 6 -0.000002749 0.000002390 0.000002121 11 6 -0.000002465 0.000001156 0.000001375 12 6 -0.000001398 -0.000000453 0.000000017 13 6 0.000000183 -0.000000083 -0.000000134 14 6 0.000000741 -0.000001319 -0.000000937 15 6 0.000002296 -0.000001040 -0.000001087 16 6 0.000000356 -0.000001679 -0.000001174 17 6 -0.000000452 -0.000002555 -0.000001626 18 6 0.000000013 -0.000001403 -0.000000819 19 6 -0.000000078 0.000001443 0.000000675 20 6 0.000000013 -0.000000717 -0.000000417 21 6 -0.000000716 -0.000001101 -0.000000599 22 6 -0.000000459 -0.000000569 -0.000000226 23 6 0.000000050 0.000000611 0.000000495 24 6 0.000000755 0.000001031 0.000000679 25 6 0.000000796 0.000000330 0.000000090 26 6 0.000000575 0.000000198 0.000000082 27 6 0.000001249 0.000001287 0.000000566 28 6 0.000001327 0.000001669 0.000000877 29 6 0.000001186 0.000000926 0.000000346 30 6 0.000000520 -0.000000174 -0.000000200 31 6 0.000000089 -0.000000442 -0.000000353 32 1 -0.000002993 0.000003042 0.000002506 33 1 -0.000002275 0.000000744 0.000000926 34 1 0.000000574 0.000000389 0.000000260 35 1 0.000000348 -0.000001984 -0.000001324 36 1 -0.000000669 -0.000003194 -0.000001895 37 1 -0.000001324 -0.000001925 -0.000000996 38 1 -0.000001262 -0.000000748 -0.000000276 39 1 0.000001326 0.000001889 0.000000947 40 1 0.000001306 0.000000693 0.000000149 41 1 0.000001463 0.000001876 0.000000932 42 1 0.000001377 0.000001224 0.000000538 43 1 0.000000162 -0.000000751 -0.000000511 44 1 -0.000001822 -0.000001032 -0.000000304 45 1 -0.000001697 -0.000000586 -0.000000039 46 1 0.000002723 -0.000000411 -0.000000796 47 1 0.000002729 -0.000001922 -0.000001763 48 1 0.000002608 -0.000000919 -0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003194 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000049 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= -3.09D-11 DEPred=-8.88D-12 R= 3.48D+00 Trust test= 3.48D+00 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-3.39041131D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976486D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 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2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 -0.00000 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0.00000 0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.015426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983397 6.705352 2 9 0 -2.015820 10.796383 2.824369 3 9 0 2.461927 9.478506 0.052754 4 8 0 1.049064 8.394231 4.505523 5 7 0 1.083579 11.158344 5.096595 6 7 0 2.107081 10.873411 5.928107 7 7 0 2.704410 12.485616 4.456992 8 7 0 -0.529294 7.361543 6.476197 9 7 0 3.815240 4.266418 11.913516 10 6 0 3.051365 11.696201 5.506303 11 6 0 1.457767 12.111904 4.225240 12 6 0 -0.144641 10.403711 5.144058 13 6 0 -0.084434 9.167515 4.203926 14 6 0 -1.387740 8.321464 4.371864 15 6 0 -1.376293 7.099202 3.446652 16 6 0 -1.519538 7.873709 5.799365 17 6 0 -2.201483 7.296358 8.061294 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016496 4.738408 11.211702 20 6 0 0.111992 6.451372 8.664039 21 6 0 -0.089768 6.418190 10.052231 22 6 0 0.857434 5.854176 10.892030 23 6 0 2.034937 5.317646 10.349718 24 6 0 2.252401 5.352657 8.964997 25 6 0 1.295645 5.915968 8.134337 26 6 0 0.061842 9.644871 2.768036 27 6 0 1.202561 9.324518 2.032186 28 6 0 1.349023 9.801982 0.737678 29 6 0 0.392159 10.601099 0.127939 30 6 0 -0.751289 10.927087 0.851525 31 6 0 -0.895471 10.448474 2.144774 32 1 0 4.023670 11.731614 5.978884 33 1 0 0.798713 12.498514 3.461030 34 1 0 0.851651 7.943407 5.351502 35 1 0 -2.242822 8.955941 4.124738 36 1 0 -2.739595 7.103875 8.978929 37 1 0 -0.985766 6.852630 10.484253 38 1 0 0.697632 5.833823 11.965117 39 1 0 3.164651 4.936618 8.549744 40 1 0 1.455229 5.938304 7.061678 41 1 0 1.971930 8.707474 2.479594 42 1 0 0.541110 10.957484 -0.885609 43 1 0 -1.532112 11.548534 0.425908 44 1 0 -0.974367 11.057402 4.872958 45 1 0 -0.277736 10.078343 6.177004 46 1 0 -0.497666 6.482880 3.650290 47 1 0 -2.273073 6.493704 3.600654 48 1 0 -1.346253 7.412242 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892333 0.000000 3 F 8.733682 5.428523 0.000000 4 O 4.622497 4.241477 4.795725 0.000000 5 N 5.413708 3.860090 5.491996 2.826814 0.000000 6 N 5.915558 5.161147 6.049086 3.047865 1.349132 7 N 7.603645 5.272527 5.338428 4.413837 2.190396 8 N 2.553814 5.229124 7.395238 2.727859 4.349754 9 N 9.344982 12.619599 13.025935 8.920142 10.071297 10 C 7.196433 5.803345 5.916655 3.989208 2.080706 11 C 6.559586 3.969741 5.035153 3.750559 1.344824 12 C 4.052607 3.006071 5.794098 2.422946 1.442306 13 C 4.016747 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985707 5.900287 2.441551 3.831519 15 C 3.744748 3.803338 5.649032 2.946296 5.024929 16 C 1.735412 4.199872 7.172933 2.922787 4.249580 17 C 1.715008 6.301589 9.520812 4.941142 5.873330 18 C 2.541795 6.309950 8.755334 4.027015 5.291366 19 C 8.184293 11.505243 12.136647 7.887247 9.074486 20 C 3.980050 7.583433 9.425496 4.684663 5.985502 21 C 4.700578 8.667193 10.764117 5.997303 6.957308 22 C 6.075185 9.887779 11.541234 6.875760 7.859543 23 C 6.759742 10.151654 11.114070 6.677720 7.912910 24 C 6.290349 9.249821 9.823167 5.530471 7.073662 25 C 4.973047 7.935994 8.908640 4.401236 6.062620 26 C 5.254618 2.376096 3.627787 2.357450 2.959178 27 C 6.423533 3.626557 2.351142 2.646958 3.573188 28 C 7.602387 4.082313 1.346221 4.033409 4.572782 29 C 7.848042 3.620391 2.355802 4.946214 5.047387 30 C 6.926010 2.346963 3.614024 4.796700 4.630425 31 C 5.593397 1.355755 4.073021 3.684327 3.624058 32 H 7.990449 6.877577 6.529514 4.707143 3.122693 33 H 6.731185 3.350251 4.847996 4.242497 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233356 35 H 2.858690 2.264887 6.244100 3.361105 4.106096 36 H 2.451175 7.213673 10.600532 6.002526 6.791752 37 H 4.426989 8.676867 11.295927 6.500945 7.200571 38 H 6.776864 10.749097 12.581766 7.894602 8.699200 39 H 7.115726 9.692990 9.660301 5.725952 7.413837 40 H 4.911151 7.321469 7.916533 3.567980 5.590036 41 H 6.561848 4.514926 2.593094 2.248153 3.693863 42 H 8.886862 4.508634 2.599507 5.991042 6.010106 43 H 7.367732 2.559750 4.514045 5.766746 5.367439 44 H 4.110065 2.312893 6.126613 3.364782 2.072521 45 H 3.472007 3.844045 6.735874 2.718544 2.046183 46 H 4.221933 4.646853 5.538522 2.603278 5.143160 47 H 3.518579 4.379709 6.626980 3.932859 5.938334 48 H 4.645939 3.475777 4.927486 3.337078 5.216348 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425392 6.386717 0.000000 9 N 9.077184 11.152977 7.617034 0.000000 10 C 1.321581 1.358163 5.705355 9.840607 0.000000 11 C 2.203458 1.321926 5.619711 11.234719 2.086501 12 C 2.430144 3.594924 3.343253 9.958543 3.466441 13 C 3.268886 4.341830 2.936435 9.933074 4.233636 14 C 4.598706 5.838929 2.467103 10.019526 5.690471 15 C 5.704048 6.832743 3.156639 10.327849 6.706618 16 C 4.708200 6.396357 1.304223 8.880047 5.965776 17 C 5.992455 7.999198 2.304994 7.760226 7.312935 18 C 5.202799 7.317350 1.376159 6.856217 6.506630 19 C 8.147495 10.283129 6.471358 1.163318 8.997982 20 C 5.569572 7.799486 2.454855 5.389542 6.791130 21 C 6.456278 8.713655 3.724394 4.831521 7.641307 22 C 7.169022 9.423218 4.867726 3.508992 8.243097 23 C 7.100871 9.303344 5.075132 2.592300 8.073275 24 C 6.302583 8.450179 4.238818 3.509436 7.269214 25 C 5.486540 7.659488 2.858237 4.832346 6.587884 26 C 3.959592 4.231498 4.394711 11.254135 4.543492 27 C 4.288989 4.257673 5.157695 11.403996 4.594829 28 C 5.353799 4.782495 6.512635 12.713144 5.406091 29 C 6.054507 5.257243 7.186388 13.811064 6.098969 30 C 5.826221 5.231660 6.663281 13.696179 6.059594 31 C 4.848659 4.738717 5.331459 12.483466 5.332375 32 H 2.100572 2.150609 6.330428 9.538995 1.081648 33 H 3.230984 2.150299 6.102729 12.178314 3.146632 34 H 3.239367 4.986434 1.873637 8.084746 4.352720 35 H 5.084337 6.086386 3.317777 10.925054 6.119327 36 H 6.856178 8.890908 3.348953 7.721970 8.166016 37 H 6.818420 9.037467 4.065940 5.637459 8.033592 38 H 7.989335 10.229636 5.828166 3.489829 9.034590 39 H 6.575481 8.599407 4.881095 3.491044 7.413996 40 H 5.105407 7.156266 2.511320 5.648467 6.174158 41 H 4.074530 4.326776 4.903110 10.588656 4.388467 42 H 6.991857 5.963090 8.262732 14.809047 6.906782 43 H 6.631268 5.922490 7.425802 14.614668 6.844011 44 H 3.262286 3.968151 4.053127 10.891614 4.125010 45 H 2.526150 4.200786 2.744777 9.134467 3.761678 46 H 5.590163 6.851051 2.959527 9.580958 6.574126 47 H 6.616995 7.836559 3.473133 10.541917 7.684212 48 H 6.029465 6.810228 4.157805 11.271592 6.880551 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323893 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810790 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953079 2.505770 1.501871 2.481056 17 C 7.162046 4.732495 4.781465 3.914705 4.691986 18 C 6.617675 4.331325 4.226762 3.662040 4.345549 19 C 10.276611 8.882834 8.851083 8.889261 9.228540 20 C 7.318174 5.298784 5.225765 4.916219 5.464047 21 C 8.292590 6.322780 6.462312 6.129743 6.764066 22 C 9.163278 7.398757 7.523036 7.323994 7.872311 23 C 9.165386 7.597204 7.555394 7.514811 7.903338 24 C 8.293622 6.771893 6.533126 6.569727 6.831543 25 C 7.327820 5.581758 5.284439 5.209910 5.523919 26 C 3.187210 2.502790 1.520213 2.534750 3.001530 27 C 3.555860 3.558561 2.529320 3.631785 3.688255 28 C 4.184574 4.691407 3.804238 4.784256 4.697968 29 C 4.495101 5.048621 4.346950 5.135725 5.138537 30 C 4.203056 4.366668 3.844397 4.425734 4.666692 31 C 3.554303 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453659 5.157673 6.595073 7.551890 33 H 1.080665 2.847929 3.525251 4.801868 5.820947 34 H 4.360300 2.662466 1.921360 2.473356 3.050389 35 H 4.864623 2.745435 2.170178 1.093068 2.158276 36 H 8.080579 5.685854 5.840303 4.953290 5.697780 37 H 8.532647 6.468025 6.753784 6.299235 7.052740 38 H 9.994889 8.253493 8.482995 8.258004 8.858137 39 H 8.549826 7.241493 6.880638 7.045291 7.165089 40 H 6.794022 5.116318 4.578767 4.582251 4.736414 41 H 3.860284 3.802166 2.722791 3.875186 3.838272 42 H 5.319185 6.093752 5.431267 6.189514 6.109931 43 H 4.867411 5.049420 4.694513 5.099549 5.380124 44 H 2.728880 1.090528 2.193457 2.811997 4.226492 45 H 3.310095 1.091126 2.181745 2.752683 4.187712 46 H 5.986668 4.210568 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032219 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451260 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451290 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850550 6.217454 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420473 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524247 12.810468 9.495459 30 C 5.864678 8.201587 7.933836 12.642358 9.045035 31 C 4.513858 6.829840 6.574511 11.406907 7.713147 32 H 6.755946 7.922149 7.025870 8.792139 7.098749 33 H 5.677228 7.564789 7.155650 11.189760 8.006923 34 H 2.414120 4.133192 3.109912 7.021432 3.707582 35 H 2.121024 4.272282 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746924 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766758 4.026796 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237090 9.648539 6.840814 42 H 7.644921 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765169 8.638858 13.542563 9.826035 44 H 3.360259 5.081019 4.953750 9.799814 6.063661 45 H 2.558338 3.871794 3.485466 8.044567 4.414992 46 H 2.756293 4.798093 4.169254 8.518654 5.050778 47 H 2.703065 4.532845 4.421250 9.433379 5.597159 48 H 3.435157 5.726939 5.397136 10.189863 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968309 9.000090 8.949854 7.850095 6.650126 27 C 8.627744 9.521514 9.269801 8.058642 6.990216 28 C 10.014043 10.905856 10.628785 9.396881 8.355508 29 C 10.780563 11.773505 11.623182 10.445106 9.320362 30 C 10.267460 11.363722 11.377370 10.291980 9.074172 31 C 8.911802 10.034677 10.111073 9.076999 7.824287 32 H 7.857798 8.289049 8.012380 7.262600 6.775679 33 H 9.011307 9.968473 10.027320 9.136199 8.088056 34 H 5.030845 5.921349 5.768618 4.661699 3.471571 35 H 6.797867 8.064043 8.383722 7.524547 6.151347 36 H 2.940021 4.261493 5.278809 5.290272 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175344 8.952793 8.569350 7.307114 6.342396 42 H 11.859154 12.839650 12.659853 11.461983 10.360774 43 H 11.003040 12.152176 12.248666 11.208367 9.957002 44 H 7.009256 8.164453 8.485023 7.726638 6.497991 45 H 5.333801 6.431460 6.739750 6.042070 4.861280 46 H 6.415248 7.394212 7.256320 6.089859 4.862513 47 H 6.811414 7.960731 8.092708 7.110420 5.798603 48 H 7.818390 8.910807 8.889411 7.764957 6.488748 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510002 5.415643 6.192532 6.978502 7.052468 33 H 3.027623 3.504132 3.871792 3.856807 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047874 5.008923 5.062023 4.101708 36 H 7.271857 8.290300 9.587220 10.018906 9.199185 37 H 8.272491 9.073942 10.447279 11.099682 10.461627 38 H 9.975701 10.540541 11.925853 12.764757 12.310672 39 H 8.076090 8.098273 9.380653 10.521400 10.511084 40 H 5.840850 6.068449 7.411630 8.423094 8.265753 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906603 4.958912 4.029723 45 H 3.453155 4.465316 5.684100 6.108455 5.413442 46 H 3.330106 3.685639 4.786440 5.491673 5.258173 47 H 4.009356 4.749066 5.679869 6.002825 5.434006 48 H 2.665144 3.207548 3.967100 4.283930 3.886534 31 32 33 34 35 31 C 0.000000 32 H 6.367479 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980544 4.932108 0.000000 35 H 2.821926 7.100080 4.716064 3.479359 0.000000 36 H 7.828973 8.726854 8.489344 5.173015 5.219205 37 H 9.082134 8.318490 9.186187 5.559769 6.815243 38 H 10.966865 9.037779 10.804990 6.943628 8.936746 39 H 9.374902 7.315682 9.416737 4.961804 8.060794 40 H 7.074134 6.428979 7.512126 2.703599 5.604224 41 H 3.371227 5.059653 4.087987 3.175953 4.531265 42 H 3.392061 7.736199 4.618918 6.934166 6.071246 43 H 2.137743 7.857212 3.942991 6.552919 4.572526 44 H 2.796427 5.163139 2.685918 3.641471 2.566115 45 H 4.096032 4.612445 3.793743 2.552435 3.055019 46 H 4.260371 7.308490 6.156644 2.616853 3.063772 47 H 4.433688 8.528813 6.746340 3.864066 2.517577 48 H 3.080086 7.765513 5.621151 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757200 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732868 9.992840 7.244906 5.378734 42 H 11.087039 12.184209 13.835373 11.496073 9.443895 43 H 9.714277 11.113970 13.068398 11.479274 9.188707 44 H 5.967026 7.011909 8.965494 8.253134 6.074422 45 H 4.770638 5.427608 7.243586 6.627010 4.574467 46 H 5.814316 6.861341 8.425340 6.309370 3.968366 47 H 5.432843 7.012126 8.900829 7.515773 5.117361 48 H 6.732159 8.111853 9.907823 8.018684 5.635094 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955480 4.508719 0.000000 45 H 4.539948 7.164071 6.067127 1.773242 0.000000 46 H 3.523954 6.455657 6.093240 4.759034 4.400001 47 H 4.917072 6.926147 6.014928 4.912508 4.844439 48 H 3.562912 5.188884 4.586889 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327420 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8971038664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8427003989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000012 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 3.44D-15 for 2161. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2790 2671. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000268 -0.000003000 -0.000001950 2 9 -0.000000479 -0.000001570 -0.000000813 3 9 0.000002067 0.000002701 0.000001350 4 8 0.000000640 0.000000642 0.000000539 5 7 -0.000001880 0.000000623 0.000000938 6 7 -0.000002424 0.000001559 0.000001383 7 7 -0.000002865 0.000002300 0.000002052 8 7 0.000000495 -0.000000864 -0.000000618 9 7 0.000000126 0.000001879 0.000001212 10 6 -0.000002675 0.000002151 0.000001912 11 6 -0.000002348 0.000001097 0.000001030 12 6 -0.000001418 -0.000000222 0.000000088 13 6 0.000000066 -0.000000209 -0.000000123 14 6 0.000000789 -0.000001229 -0.000001002 15 6 0.000002305 -0.000001200 -0.000001253 16 6 0.000000419 -0.000001591 -0.000001039 17 6 -0.000000289 -0.000002609 -0.000001519 18 6 0.000000024 -0.000001430 -0.000001026 19 6 0.000000123 0.000001261 0.000000891 20 6 0.000000009 -0.000000718 -0.000000533 21 6 -0.000000708 -0.000001143 -0.000000522 22 6 -0.000000886 -0.000000358 -0.000000106 23 6 0.000000138 0.000000614 0.000000333 24 6 0.000000797 0.000001057 0.000000418 25 6 0.000000732 0.000000409 0.000000086 26 6 0.000000467 0.000000222 -0.000000021 27 6 0.000001092 0.000001322 0.000000665 28 6 0.000001649 0.000001608 0.000000650 29 6 0.000001094 0.000000939 0.000000396 30 6 0.000000398 -0.000000137 -0.000000170 31 6 0.000000265 -0.000000558 -0.000000340 32 1 -0.000002997 0.000003041 0.000002567 33 1 -0.000002276 0.000000712 0.000000894 34 1 0.000000527 0.000000534 0.000000091 35 1 0.000000375 -0.000001944 -0.000001333 36 1 -0.000000763 -0.000003179 -0.000001913 37 1 -0.000001311 -0.000001973 -0.000000994 38 1 -0.000001263 -0.000000782 -0.000000231 39 1 0.000001380 0.000001890 0.000000933 40 1 0.000001330 0.000000675 0.000000214 41 1 0.000001468 0.000001887 0.000000903 42 1 0.000001400 0.000001227 0.000000487 43 1 0.000000187 -0.000000745 -0.000000521 44 1 -0.000001830 -0.000000997 -0.000000270 45 1 -0.000001717 -0.000000695 -0.000000123 46 1 0.000002701 -0.000000399 -0.000000784 47 1 0.000002733 -0.000001880 -0.000001743 48 1 0.000002602 -0.000000918 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003179 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000049 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= 2.27D-11 DEPred=-1.02D-11 R=-2.24D+00 Trust test=-2.24D+00 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-3.52054161D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 -0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 -0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 -0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 -0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06120 0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05364 -0.00000 0.00000 -0.00000 -0.00000 -3.05365 D13 0.09598 -0.00000 0.00000 -0.00000 -0.00000 0.09598 D14 -1.55611 -0.00000 0.00000 -0.00002 -0.00002 -1.55613 D15 2.58757 -0.00000 0.00000 -0.00002 -0.00002 2.58754 D16 0.53858 -0.00000 0.00000 -0.00002 -0.00002 0.53855 D17 1.47770 -0.00000 0.00000 -0.00002 -0.00002 1.47768 D18 -0.66181 -0.00000 0.00000 -0.00002 -0.00002 -0.66183 D19 -2.71080 -0.00000 0.00000 -0.00002 -0.00002 -2.71082 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00877 D27 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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-0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.097888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983389 6.705346 2 9 0 -2.015821 10.796391 2.824373 3 9 0 2.461905 9.478492 0.052736 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107067 10.873409 5.928143 7 7 0 2.704443 12.485586 4.457016 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815247 4.266436 11.913518 10 6 0 3.051368 11.696184 5.506347 11 6 0 1.457802 12.111880 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084435 9.167519 4.203922 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446649 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201484 7.296351 8.061288 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211703 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089775 6.418178 10.052226 22 6 0 0.857428 5.854167 10.892027 23 6 0 2.034942 5.317658 10.349718 24 6 0 2.252416 5.352685 8.964999 25 6 0 1.295658 5.915993 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202550 9.324513 2.032176 28 6 0 1.349008 9.801974 0.737666 29 6 0 0.392143 10.601094 0.127930 30 6 0 -0.751300 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144772 32 1 0 4.023662 11.731596 5.978950 33 1 0 0.798769 12.498483 3.461010 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955947 4.124738 36 1 0 -2.739598 7.103861 8.978921 37 1 0 -0.985782 6.852600 10.484247 38 1 0 0.697618 5.833800 11.965112 39 1 0 3.164674 4.936663 8.549748 40 1 0 1.455249 5.938341 7.061680 41 1 0 1.971919 8.707467 2.479580 42 1 0 0.541089 10.957475 -0.885620 43 1 0 -1.532123 11.548537 0.425907 44 1 0 -0.974359 11.057414 4.872948 45 1 0 -0.277747 10.078347 6.176999 46 1 0 -0.497671 6.482884 3.650286 47 1 0 -2.273078 6.493710 3.600654 48 1 0 -1.346260 7.412247 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622498 4.241475 4.795728 0.000000 5 N 5.413712 3.860098 5.492015 2.826805 0.000000 6 N 5.915545 5.161155 6.049141 3.047874 1.349132 7 N 7.603649 5.272550 5.338456 4.413818 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349740 9 N 9.344982 12.619597 13.025944 8.920143 10.071276 10 C 7.196424 5.803362 5.916713 3.989204 2.080706 11 C 6.559598 3.969760 5.035152 3.750534 1.344824 12 C 4.052616 3.006065 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744741 3.803339 5.649022 2.946299 5.024929 16 C 1.735412 4.199870 7.172930 2.922786 4.249574 17 C 1.715008 6.301590 9.520811 4.941144 5.873329 18 C 2.541795 6.309948 8.755334 4.027015 5.291356 19 C 8.184294 11.505241 12.136654 7.887249 9.074465 20 C 3.980050 7.583431 9.425498 4.684663 5.985487 21 C 4.700577 8.667195 10.764126 5.997309 6.957305 22 C 6.075184 9.887780 11.541244 6.875766 7.859537 23 C 6.759742 10.151651 11.114075 6.677721 7.912890 24 C 6.290350 9.249814 9.823166 5.530465 7.073630 25 C 4.973048 7.935987 8.908637 4.401229 6.062588 26 C 5.254619 2.376095 3.627787 2.357451 2.959188 27 C 6.423532 3.626557 2.351142 2.646961 3.573202 28 C 7.602385 4.082314 1.346221 4.033412 4.572800 29 C 7.848039 3.620392 2.355802 4.946215 5.047407 30 C 6.926009 2.346963 3.614025 4.796701 4.630442 31 C 5.593398 1.355755 4.073021 3.684327 3.624071 32 H 7.990433 6.877595 6.529592 4.707145 3.122692 33 H 6.731209 3.350274 4.847958 4.242463 2.133606 34 H 4.078723 4.769511 5.746850 0.978721 3.233341 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213674 10.600532 6.002527 6.791753 37 H 4.426988 8.676874 11.295941 6.500955 7.200581 38 H 6.776863 10.749101 12.581780 7.894611 8.699201 39 H 7.115727 9.692980 9.660295 5.725941 7.413795 40 H 4.911154 7.321458 7.916522 3.567964 5.589993 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886859 4.508634 2.599507 5.991044 6.010127 43 H 7.367732 2.559751 4.514045 5.766747 5.367456 44 H 4.110086 2.312884 6.126610 3.364782 2.072522 45 H 3.472008 3.844032 6.735882 2.718548 2.046182 46 H 4.221926 4.646855 5.538513 2.603281 5.143157 47 H 3.518569 4.379710 6.626969 3.932861 5.938333 48 H 4.645934 3.475780 4.927474 3.337081 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425369 6.386693 0.000000 9 N 9.077152 11.152925 7.617035 0.000000 10 C 1.321581 1.358163 5.705329 9.840554 0.000000 11 C 2.203459 1.321926 5.619694 11.234685 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268896 4.341827 2.936433 9.933076 4.233642 14 C 4.598705 5.838929 2.467103 10.019529 5.690470 15 C 5.704055 6.832742 3.156643 10.327855 6.706622 16 C 4.708186 6.396348 1.304223 8.880048 5.965762 17 C 5.992434 7.999191 2.304994 7.760226 7.312915 18 C 5.202774 7.317330 1.376159 6.856218 6.506601 19 C 8.147462 10.283079 6.471359 1.163318 8.997930 20 C 5.569542 7.799454 2.454855 5.389543 6.791092 21 C 6.456258 8.713637 3.724396 4.831521 7.641279 22 C 7.168998 9.423192 4.867727 3.508992 8.243063 23 C 7.100838 9.303298 5.075133 2.592301 8.073225 24 C 6.302540 8.450118 4.238818 3.509436 7.269152 25 C 5.486497 7.659433 2.858236 4.832346 6.587827 26 C 3.959618 4.231511 4.394710 11.254137 4.543518 27 C 4.289031 4.257688 5.157694 11.404001 4.594868 28 C 5.353847 4.782525 6.512634 12.713150 5.406143 29 C 6.054551 5.257283 7.186386 13.811068 6.099022 30 C 5.826253 5.231698 6.663279 13.696182 6.059636 31 C 4.848683 4.738744 5.331457 12.483467 5.332404 32 H 2.100572 2.150610 6.330397 9.538928 1.081648 33 H 3.230984 2.150300 6.102717 12.178285 3.146632 34 H 3.239361 4.986408 1.873634 8.084749 4.352703 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856157 8.890903 3.348953 7.721971 8.165996 37 H 6.818409 9.037466 4.065943 5.637458 8.033578 38 H 7.989318 10.229619 5.828168 3.489828 9.034563 39 H 6.575431 8.599331 4.881095 3.491046 7.413923 40 H 5.105357 7.156198 2.511319 5.648467 6.174092 41 H 4.074573 4.326780 4.903109 10.588663 4.388502 42 H 6.991903 5.963135 8.262730 14.809053 6.906839 43 H 6.631297 5.922532 7.425800 14.614669 6.844052 44 H 3.262282 3.968156 4.053133 10.891617 4.125010 45 H 2.526141 4.200784 2.744772 9.134471 3.761672 46 H 5.590170 6.851042 2.959531 9.580966 6.574127 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029479 6.810234 4.157808 11.271599 6.880564 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732502 4.781468 3.914705 4.691982 18 C 6.617665 4.331328 4.226764 3.662040 4.345549 19 C 10.276579 8.882834 8.851084 8.889264 9.228545 20 C 7.318156 5.298785 5.225766 4.916220 5.464049 21 C 8.292587 6.322790 6.462319 6.129745 6.764066 22 C 9.163267 7.398766 7.523042 7.323996 7.872313 23 C 9.165357 7.597204 7.555395 7.514812 7.903343 24 C 8.293577 6.771884 6.533122 6.569728 6.831550 25 C 7.327778 5.581748 5.284434 5.209910 5.523926 26 C 3.187210 2.502791 1.520213 2.534748 3.001528 27 C 3.555855 3.558565 2.529320 3.631781 3.688249 28 C 4.184577 4.691411 3.804238 4.784252 4.697961 29 C 4.495115 5.048623 4.346950 5.135721 5.138530 30 C 4.203076 4.366668 3.844396 4.425731 4.666688 31 C 3.554318 3.092159 2.557096 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551897 33 H 1.080665 2.847931 3.525236 4.801866 5.820936 34 H 4.360274 2.662464 1.921359 2.473356 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080587 5.685863 5.840306 4.953290 5.697774 37 H 8.532660 6.468045 6.753795 6.299238 7.052737 38 H 9.994887 8.253506 8.483004 8.258007 8.858137 39 H 8.549766 7.241477 6.880629 7.045291 7.165098 40 H 6.793966 5.116299 4.578755 4.582250 4.736424 41 H 3.860268 3.802171 2.722792 3.875182 3.838266 42 H 5.319202 6.093754 5.431267 6.189509 6.109923 43 H 4.867437 5.049419 4.694512 5.099547 5.380122 44 H 2.728889 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217455 5.715872 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420478 7.309296 28 C 6.129235 8.515844 7.875813 11.752683 8.693910 29 C 6.577102 8.976993 8.524247 12.810472 9.495459 30 C 5.864675 8.201586 7.933835 12.642360 9.045035 31 C 4.513856 6.829841 6.574511 11.406907 7.713146 32 H 6.755928 7.922120 7.025834 8.792073 7.098700 33 H 5.677229 7.564804 7.155648 11.189733 8.006912 34 H 2.414118 4.133192 3.109911 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862469 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648546 6.840816 42 H 7.644917 10.048518 9.604234 13.825682 10.568112 43 H 6.509879 8.765169 8.638857 13.542564 9.826034 44 H 3.360270 5.081038 4.953762 9.799818 6.063670 45 H 2.558332 3.871798 3.485468 8.044571 4.414994 46 H 2.756293 4.798088 4.169254 8.518661 5.050780 47 H 2.703064 4.532838 4.421249 9.433386 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968316 9.000096 8.949856 7.850091 6.650121 27 C 8.627752 9.521522 9.269804 8.058639 6.990211 28 C 10.014051 10.905865 10.628789 9.396879 8.355504 29 C 10.780570 11.773512 11.623185 10.445103 9.320357 30 C 10.267466 11.363727 11.377371 10.291976 9.074167 31 C 8.911807 10.034682 10.111073 9.076994 7.824281 32 H 7.857758 8.289001 8.012317 7.262527 6.775613 33 H 9.011312 9.968470 10.027296 9.136159 8.088019 34 H 5.030851 5.921354 5.768619 4.661695 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261491 5.278810 5.290275 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175353 8.952803 8.569355 7.307112 6.342392 42 H 11.859160 12.839657 12.659856 11.461980 10.360769 43 H 11.003044 12.152180 12.248667 11.208363 9.956997 44 H 7.009274 8.164468 8.485028 7.726634 6.497987 45 H 5.333813 6.431471 6.739754 6.042065 4.861272 46 H 6.415248 7.394214 7.256326 6.089869 4.862521 47 H 6.811410 7.960729 8.092713 7.110431 5.798614 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510034 5.415694 6.192599 6.978567 7.052518 33 H 3.027603 3.504096 3.871760 3.856792 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101704 36 H 7.271858 8.290301 9.587220 10.018905 9.199185 37 H 8.272502 9.073955 10.447291 11.099693 10.461636 38 H 9.975711 10.540553 11.925866 12.764767 12.310680 39 H 8.076081 8.098265 9.380646 10.521393 10.511076 40 H 5.840839 6.068437 7.411620 8.423084 8.265744 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958906 4.029716 45 H 3.453155 4.465322 5.684106 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491668 5.258170 47 H 4.009353 4.749059 5.679861 6.002817 5.434001 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367513 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980530 4.932078 0.000000 35 H 2.821924 7.100082 4.716076 3.479358 0.000000 36 H 7.828974 8.726823 8.489365 5.173016 5.219205 37 H 9.082144 8.318463 9.186211 5.559778 6.815246 38 H 10.966872 9.037738 10.804998 6.943635 8.936748 39 H 9.374894 7.315598 9.416681 4.961796 8.060793 40 H 7.074124 6.428907 7.512074 2.703584 5.604223 41 H 3.371227 5.059702 4.087944 3.175957 4.531262 42 H 3.392060 7.736271 4.618906 6.934167 6.071241 43 H 2.137743 7.857260 3.943006 6.552919 4.572523 44 H 2.796421 5.163136 2.685932 3.641472 2.566122 45 H 4.096027 4.612437 3.793749 2.552435 3.055009 46 H 4.260371 7.308496 6.156623 2.616858 3.063773 47 H 4.433686 8.528815 6.746335 3.864069 2.517577 48 H 3.080085 7.765531 5.621139 3.718297 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304075 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992854 7.244899 5.378722 42 H 11.087038 12.184219 13.835384 11.496066 9.443885 43 H 9.714277 11.113978 13.068405 11.479267 9.188698 44 H 5.967047 7.011937 8.965514 8.253123 6.074409 45 H 4.770644 5.427628 7.243603 6.626999 4.574450 46 H 5.814310 6.861338 8.425341 6.309382 3.968380 47 H 5.432833 7.012117 8.900825 7.515789 5.117379 48 H 6.732154 8.111852 9.907824 8.018693 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955474 4.508711 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523947 6.455651 6.093239 4.759040 4.400000 47 H 4.917065 6.926138 6.014924 4.912514 4.844432 48 H 3.562903 5.188875 4.586886 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970101912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426067609 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000012 -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 3.55D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2400 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2398 2225. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000160 -0.000003061 -0.000001831 2 9 -0.000000517 -0.000001537 -0.000000985 3 9 0.000002188 0.000002694 0.000001286 4 8 0.000000638 0.000000884 0.000000187 5 7 -0.000002252 0.000000785 0.000000718 6 7 -0.000001998 0.000001248 0.000001391 7 7 -0.000002803 0.000001988 0.000001869 8 7 0.000000399 -0.000000951 -0.000000697 9 7 0.000000029 0.000001908 0.000001126 10 6 -0.000002747 0.000002499 0.000002033 11 6 -0.000002304 0.000001273 0.000001353 12 6 -0.000001450 -0.000000520 0.000000002 13 6 0.000000202 -0.000000098 -0.000000105 14 6 0.000000746 -0.000001328 -0.000000943 15 6 0.000002295 -0.000001030 -0.000001075 16 6 0.000000281 -0.000001651 -0.000001213 17 6 -0.000000444 -0.000002549 -0.000001658 18 6 -0.000000038 -0.000001410 -0.000000743 19 6 0.000000266 0.000001245 0.000000972 20 6 0.000000013 -0.000000715 -0.000000395 21 6 -0.000000730 -0.000001083 -0.000000679 22 6 -0.000000635 -0.000000486 -0.000000171 23 6 -0.000000091 0.000000688 0.000000397 24 6 0.000000777 0.000001041 0.000000468 25 6 0.000000736 0.000000357 0.000000088 26 6 0.000000562 0.000000202 0.000000112 27 6 0.000001313 0.000001276 0.000000515 28 6 0.000001295 0.000001691 0.000000866 29 6 0.000001193 0.000000913 0.000000368 30 6 0.000000561 -0.000000182 -0.000000231 31 6 0.000000051 -0.000000403 -0.000000386 32 1 -0.000003021 0.000003029 0.000002503 33 1 -0.000002288 0.000000730 0.000000935 34 1 0.000000566 0.000000375 0.000000285 35 1 0.000000340 -0.000001975 -0.000001326 36 1 -0.000000647 -0.000003190 -0.000001917 37 1 -0.000001304 -0.000001934 -0.000000994 38 1 -0.000001239 -0.000000762 -0.000000237 39 1 0.000001366 0.000001866 0.000000961 40 1 0.000001315 0.000000689 0.000000154 41 1 0.000001463 0.000001871 0.000000943 42 1 0.000001373 0.000001220 0.000000552 43 1 0.000000161 -0.000000755 -0.000000503 44 1 -0.000001833 -0.000001018 -0.000000318 45 1 -0.000001696 -0.000000586 -0.000000008 46 1 0.000002730 -0.000000414 -0.000000794 47 1 0.000002728 -0.000001921 -0.000001762 48 1 0.000002609 -0.000000914 -0.000001114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003190 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000053 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= 3.14D-11 DEPred=-1.10D-11 R=-2.86D+00 Trust test=-2.86D+00 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-4.09644998D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976484D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 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D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000023 0.000004 NO Predicted change in Energy=-1.290973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995617 7.983398 6.705352 2 9 0 -2.015820 10.796382 2.824368 3 9 0 2.461929 9.478508 0.052756 4 8 0 1.049064 8.394231 4.505523 5 7 0 1.083578 11.158345 5.096594 6 7 0 2.107082 10.873413 5.928104 7 7 0 2.704407 12.485619 4.456989 8 7 0 -0.529294 7.361542 6.476197 9 7 0 3.815239 4.266415 11.913515 10 6 0 3.051365 11.696205 5.506299 11 6 0 1.457764 12.111907 4.225240 12 6 0 -0.144641 10.403711 5.144059 13 6 0 -0.084433 9.167515 4.203927 14 6 0 -1.387739 8.321464 4.371864 15 6 0 -1.376292 7.099202 3.446652 16 6 0 -1.519537 7.873709 5.799365 17 6 0 -2.201483 7.296360 8.061295 18 6 0 -0.888086 7.035864 7.764226 19 6 0 3.016496 4.738405 11.211702 20 6 0 0.111992 6.451372 8.664040 21 6 0 -0.089767 6.418192 10.052231 22 6 0 0.857435 5.854176 10.892031 23 6 0 2.034936 5.317644 10.349718 24 6 0 2.252399 5.352653 8.964997 25 6 0 1.295643 5.915965 8.134337 26 6 0 0.061842 9.644871 2.768036 27 6 0 1.202562 9.324518 2.032187 28 6 0 1.349025 9.801983 0.737679 29 6 0 0.392161 10.601099 0.127940 30 6 0 -0.751288 10.927086 0.851525 31 6 0 -0.895470 10.448474 2.144774 32 1 0 4.023670 11.731618 5.978879 33 1 0 0.798708 12.498516 3.461031 34 1 0 0.851651 7.943407 5.351503 35 1 0 -2.242821 8.955941 4.124738 36 1 0 -2.739594 7.103877 8.978930 37 1 0 -0.985764 6.852633 10.484254 38 1 0 0.697633 5.833826 11.965118 39 1 0 3.164648 4.936612 8.549743 40 1 0 1.455226 5.938299 7.061678 41 1 0 1.971931 8.707475 2.479595 42 1 0 0.541111 10.957484 -0.885608 43 1 0 -1.532111 11.548534 0.425907 44 1 0 -0.974368 11.057401 4.872958 45 1 0 -0.277735 10.078343 6.177005 46 1 0 -0.497665 6.482880 3.650291 47 1 0 -2.273072 6.493703 3.600655 48 1 0 -1.346252 7.412241 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892332 0.000000 3 F 8.733682 5.428523 0.000000 4 O 4.622497 4.241477 4.795725 0.000000 5 N 5.413707 3.860089 5.491995 2.826815 0.000000 6 N 5.915559 5.161146 6.049082 3.047865 1.349132 7 N 7.603644 5.272524 5.338426 4.413839 2.190396 8 N 2.553814 5.229124 7.395239 2.727859 4.349756 9 N 9.344982 12.619600 13.025935 8.920142 10.071301 10 C 7.196433 5.803343 5.916650 3.989209 2.080706 11 C 6.559584 3.969739 5.035152 3.750561 1.344824 12 C 4.052606 3.006071 5.794098 2.422947 1.442306 13 C 4.016747 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985707 5.900287 2.441551 3.831519 15 C 3.744749 3.803338 5.649033 2.946296 5.024929 16 C 1.735412 4.199871 7.172933 2.922787 4.249580 17 C 1.715008 6.301589 9.520813 4.941142 5.873330 18 C 2.541795 6.309950 8.755334 4.027015 5.291367 19 C 8.184294 11.505244 12.136647 7.887248 9.074489 20 C 3.980050 7.583433 9.425496 4.684663 5.985504 21 C 4.700578 8.667193 10.764116 5.997302 6.957308 22 C 6.075185 9.887778 11.541233 6.875760 7.859545 23 C 6.759742 10.151654 11.114070 6.677720 7.912913 24 C 6.290349 9.249822 9.823168 5.530472 7.073666 25 C 4.973046 7.935995 8.908641 4.401237 6.062624 26 C 5.254618 2.376096 3.627787 2.357450 2.959177 27 C 6.423533 3.626557 2.351142 2.646958 3.573187 28 C 7.602387 4.082313 1.346221 4.033409 4.572780 29 C 7.848041 3.620391 2.355802 4.946214 5.047385 30 C 6.926009 2.346963 3.614024 4.796700 4.630423 31 C 5.593397 1.355755 4.073021 3.684327 3.624057 32 H 7.990450 6.877575 6.529508 4.707144 3.122693 33 H 6.731182 3.350249 4.847999 4.242500 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233357 35 H 2.858690 2.264887 6.244100 3.361105 4.106095 36 H 2.451175 7.213672 10.600533 6.002525 6.791752 37 H 4.426989 8.676867 11.295926 6.500943 7.200571 38 H 6.776865 10.749097 12.581765 7.894601 8.699201 39 H 7.115726 9.692991 9.660302 5.725953 7.413843 40 H 4.911151 7.321470 7.916534 3.567982 5.590041 41 H 6.561848 4.514926 2.593094 2.248153 3.693863 42 H 8.886862 4.508634 2.599507 5.991042 6.010104 43 H 7.367732 2.559750 4.514045 5.766746 5.367437 44 H 4.110062 2.312893 6.126613 3.364782 2.072520 45 H 3.472006 3.844046 6.735873 2.718544 2.046184 46 H 4.221933 4.646853 5.538523 2.603278 5.143160 47 H 3.518581 4.379708 6.626981 3.932859 5.938334 48 H 4.645940 3.475777 4.927486 3.337078 5.216348 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425395 6.386720 0.000000 9 N 9.077189 11.152984 7.617034 0.000000 10 C 1.321581 1.358163 5.705359 9.840615 0.000000 11 C 2.203459 1.321926 5.619713 11.234724 2.086501 12 C 2.430145 3.594924 3.343253 9.958544 3.466441 13 C 3.268885 4.341830 2.936435 9.933075 4.233636 14 C 4.598706 5.838929 2.467103 10.019526 5.690471 15 C 5.704048 6.832743 3.156639 10.327848 6.706618 16 C 4.708202 6.396358 1.304223 8.880047 5.965778 17 C 5.992457 7.999199 2.304994 7.760226 7.312937 18 C 5.202802 7.317352 1.376159 6.856218 6.506633 19 C 8.147500 10.283135 6.471358 1.163318 8.997989 20 C 5.569576 7.799489 2.454855 5.389542 6.791135 21 C 6.456281 8.713657 3.724394 4.831521 7.641310 22 C 7.169025 9.423221 4.867726 3.508992 8.243102 23 C 7.100876 9.303350 5.075132 2.592301 8.073281 24 C 6.302589 8.450187 4.238818 3.509436 7.269222 25 C 5.486545 7.659494 2.858237 4.832346 6.587891 26 C 3.959589 4.231496 4.394712 11.254135 4.543490 27 C 4.288986 4.257671 5.157695 11.403996 4.594826 28 C 5.353795 4.782493 6.512635 12.713144 5.406087 29 C 6.054504 5.257239 7.186389 13.811064 6.098965 30 C 5.826218 5.231656 6.663282 13.696180 6.059590 31 C 4.848657 4.738715 5.331459 12.483467 5.332372 32 H 2.100572 2.150609 6.330432 9.539004 1.081648 33 H 3.230984 2.150299 6.102731 12.178319 3.146631 34 H 3.239369 4.986437 1.873637 8.084747 4.352722 35 H 5.084337 6.086385 3.317777 10.925054 6.119327 36 H 6.856180 8.890908 3.348953 7.721970 8.166017 37 H 6.818421 9.037467 4.065940 5.637459 8.033593 38 H 7.989338 10.229638 5.828166 3.489829 9.034593 39 H 6.575488 8.599417 4.881095 3.491045 7.414005 40 H 5.105414 7.156274 2.511320 5.648468 6.174167 41 H 4.074527 4.326776 4.903110 10.588656 4.388465 42 H 6.991853 5.963086 8.262732 14.809047 6.906777 43 H 6.631265 5.922485 7.425803 14.614669 6.844007 44 H 3.262287 3.968151 4.053126 10.891614 4.125010 45 H 2.526151 4.200786 2.744778 9.134468 3.761679 46 H 5.590162 6.851052 2.959526 9.580957 6.574126 47 H 6.616995 7.836559 3.473133 10.541916 7.684213 48 H 6.029464 6.810228 4.157804 11.271591 6.880550 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323894 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810790 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953079 2.505770 1.501871 2.481056 17 C 7.162045 4.732494 4.781465 3.914705 4.691986 18 C 6.617676 4.331325 4.226762 3.662040 4.345549 19 C 10.276616 8.882836 8.851084 8.889262 9.228539 20 C 7.318176 5.298784 5.225765 4.916219 5.464046 21 C 8.292591 6.322779 6.462311 6.129743 6.764066 22 C 9.163279 7.398757 7.523035 7.323994 7.872311 23 C 9.165390 7.597205 7.555394 7.514811 7.903337 24 C 8.293628 6.771895 6.533127 6.569727 6.831541 25 C 7.327825 5.581760 5.284440 5.209910 5.523918 26 C 3.187210 2.502790 1.520213 2.534750 3.001530 27 C 3.555860 3.558561 2.529320 3.631785 3.688256 28 C 4.184573 4.691406 3.804238 4.784257 4.697969 29 C 4.495099 5.048620 4.346950 5.135725 5.138538 30 C 4.203053 4.366668 3.844397 4.425734 4.666692 31 C 3.554301 3.092160 2.557097 3.118723 3.625424 32 H 3.131093 4.453659 5.157673 6.595073 7.551889 33 H 1.080665 2.847929 3.525252 4.801868 5.820948 34 H 4.360302 2.662467 1.921360 2.473356 3.050388 35 H 4.864622 2.745435 2.170178 1.093068 2.158276 36 H 8.080578 5.685853 5.840302 4.953290 5.697781 37 H 8.532646 6.468023 6.753783 6.299235 7.052740 38 H 9.994889 8.253492 8.482995 8.258004 8.858137 39 H 8.549833 7.241495 6.880639 7.045291 7.165087 40 H 6.794028 5.116321 4.578769 4.582251 4.736412 41 H 3.860285 3.802165 2.722791 3.875186 3.838273 42 H 5.319183 6.093751 5.431267 6.189514 6.109932 43 H 4.867408 5.049420 4.694513 5.099549 5.380124 44 H 2.728880 1.090528 2.193457 2.811996 4.226492 45 H 3.310095 1.091126 2.181745 2.752684 4.187712 46 H 5.986669 4.210568 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032219 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942847 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850550 6.217454 5.715872 10.202885 6.705506 27 C 4.868912 7.214644 6.516518 10.420474 7.309294 28 C 6.129238 8.515844 7.875813 11.752677 8.693908 29 C 6.577106 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201586 7.933836 12.642359 9.045035 31 C 4.513858 6.829840 6.574511 11.406908 7.713147 32 H 6.755948 7.922152 7.025874 8.792148 7.098754 33 H 5.677228 7.564787 7.155650 11.189764 8.006925 34 H 2.414120 4.133191 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824488 2.746925 2.727942 4.584455 2.163159 38 H 6.862468 5.077767 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766757 4.026796 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648539 6.840814 42 H 7.644921 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765169 8.638858 13.542564 9.826035 44 H 3.360258 5.081017 4.953749 9.799814 6.063661 45 H 2.558338 3.871793 3.485466 8.044568 4.414992 46 H 2.756293 4.798093 4.169254 8.518653 5.050777 47 H 2.703065 4.532846 4.421250 9.433379 5.597159 48 H 3.435157 5.726939 5.397136 10.189862 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968308 9.000090 8.949854 7.850095 6.650127 27 C 8.627743 9.521513 9.269801 8.058642 6.990216 28 C 10.014042 10.905856 10.628784 9.396881 8.355509 29 C 10.780563 11.773505 11.623182 10.445107 9.320362 30 C 10.267460 11.363721 11.377371 10.291981 9.074173 31 C 8.911802 10.034677 10.111073 9.076999 7.824287 32 H 7.857802 8.289054 8.012388 7.262609 6.775688 33 H 9.011307 9.968473 10.027323 9.136204 8.088060 34 H 5.030844 5.921348 5.768618 4.661699 3.471572 35 H 6.797866 8.064043 8.383722 7.524546 6.151347 36 H 2.940021 4.261493 5.278809 5.290272 4.290409 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175343 8.952792 8.569350 7.307115 6.342397 42 H 11.859153 12.839649 12.659853 11.461983 10.360774 43 H 11.003039 12.152176 12.248666 11.208368 9.957003 44 H 7.009254 8.164452 8.485023 7.726639 6.497992 45 H 5.333799 6.431459 6.739751 6.042072 4.861281 46 H 6.415248 7.394211 7.256319 6.089858 4.862511 47 H 6.811414 7.960731 8.092707 7.110419 5.798602 48 H 7.818390 8.910807 8.889410 7.764956 6.488747 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382791 2.726834 2.397688 1.386489 32 H 5.510000 5.415639 6.192527 6.978496 7.052464 33 H 3.027624 3.504134 3.871794 3.856808 3.417806 34 H 3.192660 3.612265 4.998905 5.878782 5.632190 35 H 2.761655 4.047874 5.008923 5.062023 4.101708 36 H 7.271856 8.290300 9.587220 10.018906 9.199185 37 H 8.272490 9.073941 10.447278 11.099681 10.461626 38 H 9.975701 10.540540 11.925852 12.764756 12.310671 39 H 8.076091 8.098274 9.380654 10.521401 10.511085 40 H 5.840852 6.068450 7.411632 8.423095 8.265755 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906604 4.958912 4.029724 45 H 3.453155 4.465316 5.684100 6.108455 5.413442 46 H 3.330106 3.685639 4.786440 5.491674 5.258173 47 H 4.009356 4.749066 5.679870 6.002826 5.434007 48 H 2.665144 3.207548 3.967101 4.283931 3.886534 31 32 33 34 35 31 C 0.000000 32 H 6.367476 0.000000 33 H 2.967397 4.162700 0.000000 34 H 4.428420 4.980546 4.932110 0.000000 35 H 2.821926 7.100079 4.716063 3.479359 0.000000 36 H 7.828972 8.726857 8.489342 5.173015 5.219205 37 H 9.082133 8.318493 9.186185 5.559767 6.815243 38 H 10.966864 9.037783 10.804990 6.943627 8.936746 39 H 9.374903 7.315693 9.416744 4.961805 8.060794 40 H 7.074135 6.428989 7.512132 2.703601 5.604224 41 H 3.371227 5.059650 4.087990 3.175953 4.531266 42 H 3.392061 7.736193 4.618918 6.934166 6.071246 43 H 2.137743 7.857207 3.942988 6.552919 4.572526 44 H 2.796428 5.163139 2.685917 3.641471 2.566114 45 H 4.096032 4.612446 3.793743 2.552435 3.055020 46 H 4.260371 7.308491 6.156645 2.616852 3.063772 47 H 4.433688 8.528813 6.746340 3.864066 2.517577 48 H 3.080086 7.765511 5.621152 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324875 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757199 4.302147 4.962720 2.477870 0.000000 41 H 8.186046 8.732867 9.992839 7.244907 5.378736 42 H 11.087039 12.184208 13.835373 11.496073 9.443896 43 H 9.714277 11.113969 13.068398 11.479275 9.188708 44 H 5.967024 7.011907 8.965492 8.253136 6.074423 45 H 4.770637 5.427606 7.243585 6.627012 4.574469 46 H 5.814316 6.861341 8.425340 6.309368 3.968364 47 H 5.432844 7.012127 8.900830 7.515771 5.117359 48 H 6.732160 8.111853 9.907823 8.018682 5.635093 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955481 4.508719 0.000000 45 H 4.539947 7.164070 6.067128 1.773242 0.000000 46 H 3.523954 6.455658 6.093240 4.759034 4.400001 47 H 4.917073 6.926148 6.014928 4.912507 4.844439 48 H 3.562912 5.188885 4.586889 4.420656 4.745252 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327420 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970666184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426631472 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000013 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 2789. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2837 2430. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000278 -0.000002992 -0.000001962 2 9 -0.000000476 -0.000001573 -0.000000808 3 9 0.000002063 0.000002701 0.000001352 4 8 0.000000632 0.000000640 0.000000561 5 7 -0.000001859 0.000000612 0.000000944 6 7 -0.000002463 0.000001588 0.000001370 7 7 -0.000002857 0.000002329 0.000002053 8 7 0.000000497 -0.000000855 -0.000000624 9 7 0.000000146 0.000001868 0.000001230 10 6 -0.000002664 0.000002117 0.000001917 11 6 -0.000002376 0.000001073 0.000001025 12 6 -0.000001403 -0.000000192 0.000000095 13 6 0.000000056 -0.000000207 -0.000000126 14 6 0.000000788 -0.000001220 -0.000001005 15 6 0.000002301 -0.000001217 -0.000001265 16 6 0.000000423 -0.000001593 -0.000001023 17 6 -0.000000285 -0.000002613 -0.000001518 18 6 0.000000036 -0.000001429 -0.000001054 19 6 0.000000004 0.000001329 0.000000788 20 6 0.000000019 -0.000000720 -0.000000537 21 6 -0.000000687 -0.000001160 -0.000000508 22 6 -0.000000821 -0.000000389 -0.000000116 23 6 0.000000155 0.000000608 0.000000334 24 6 0.000000798 0.000001048 0.000000500 25 6 0.000000745 0.000000403 0.000000105 26 6 0.000000463 0.000000223 -0.000000041 27 6 0.000001061 0.000001327 0.000000690 28 6 0.000001680 0.000001597 0.000000640 29 6 0.000001084 0.000000942 0.000000395 30 6 0.000000380 -0.000000133 -0.000000159 31 6 0.000000297 -0.000000580 -0.000000329 32 1 -0.000002984 0.000003042 0.000002576 33 1 -0.000002278 0.000000713 0.000000891 34 1 0.000000530 0.000000541 0.000000077 35 1 0.000000381 -0.000001948 -0.000001332 36 1 -0.000000776 -0.000003179 -0.000001901 37 1 -0.000001319 -0.000001971 -0.000000990 38 1 -0.000001262 -0.000000782 -0.000000245 39 1 0.000001367 0.000001898 0.000000937 40 1 0.000001331 0.000000674 0.000000216 41 1 0.000001465 0.000001889 0.000000901 42 1 0.000001402 0.000001229 0.000000478 43 1 0.000000187 -0.000000743 -0.000000523 44 1 -0.000001823 -0.000001003 -0.000000261 45 1 -0.000001714 -0.000000698 -0.000000142 46 1 0.000002698 -0.000000398 -0.000000784 47 1 0.000002735 -0.000001878 -0.000001743 48 1 0.000002601 -0.000000919 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003179 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000053 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= -8.00D-11 DEPred=-1.29D-11 R= 6.20D+00 Trust test= 6.20D+00 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-4.19695871D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976511D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 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-0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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=-1.345914D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983389 6.705346 2 9 0 -2.015821 10.796392 2.824373 3 9 0 2.461905 9.478492 0.052736 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107067 10.873409 5.928144 7 7 0 2.704443 12.485585 4.457017 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815247 4.266436 11.913518 10 6 0 3.051368 11.696184 5.506348 11 6 0 1.457803 12.111879 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084435 9.167519 4.203922 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446649 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201484 7.296351 8.061288 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211703 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089775 6.418178 10.052226 22 6 0 0.857428 5.854167 10.892027 23 6 0 2.034942 5.317658 10.349718 24 6 0 2.252416 5.352686 8.964999 25 6 0 1.295658 5.915994 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202550 9.324513 2.032176 28 6 0 1.349007 9.801974 0.737665 29 6 0 0.392143 10.601094 0.127930 30 6 0 -0.751300 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144772 32 1 0 4.023661 11.731596 5.978952 33 1 0 0.798770 12.498482 3.461009 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955947 4.124738 36 1 0 -2.739598 7.103861 8.978920 37 1 0 -0.985782 6.852600 10.484247 38 1 0 0.697618 5.833800 11.965112 39 1 0 3.164675 4.936663 8.549748 40 1 0 1.455250 5.938341 7.061680 41 1 0 1.971919 8.707467 2.479580 42 1 0 0.541089 10.957475 -0.885620 43 1 0 -1.532123 11.548538 0.425907 44 1 0 -0.974359 11.057414 4.872948 45 1 0 -0.277747 10.078347 6.176998 46 1 0 -0.497671 6.482884 3.650286 47 1 0 -2.273078 6.493710 3.600654 48 1 0 -1.346260 7.412246 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622498 4.241475 4.795728 0.000000 5 N 5.413712 3.860098 5.492015 2.826805 0.000000 6 N 5.915545 5.161155 6.049142 3.047874 1.349132 7 N 7.603649 5.272551 5.338457 4.413817 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349739 9 N 9.344982 12.619597 13.025944 8.920143 10.071276 10 C 7.196423 5.803363 5.916714 3.989204 2.080706 11 C 6.559598 3.969761 5.035151 3.750533 1.344824 12 C 4.052616 3.006065 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900281 2.441551 3.831518 15 C 3.744741 3.803340 5.649022 2.946299 5.024929 16 C 1.735412 4.199870 7.172930 2.922786 4.249574 17 C 1.715008 6.301590 9.520811 4.941144 5.873328 18 C 2.541795 6.309948 8.755334 4.027015 5.291356 19 C 8.184294 11.505241 12.136655 7.887249 9.074465 20 C 3.980050 7.583431 9.425498 4.684663 5.985487 21 C 4.700577 8.667195 10.764126 5.997309 6.957305 22 C 6.075184 9.887780 11.541244 6.875766 7.859537 23 C 6.759742 10.151651 11.114076 6.677721 7.912890 24 C 6.290350 9.249814 9.823166 5.530465 7.073630 25 C 4.973048 7.935987 8.908637 4.401229 6.062588 26 C 5.254619 2.376095 3.627787 2.357451 2.959188 27 C 6.423532 3.626557 2.351142 2.646961 3.573202 28 C 7.602385 4.082314 1.346221 4.033412 4.572800 29 C 7.848039 3.620392 2.355802 4.946216 5.047407 30 C 6.926009 2.346963 3.614025 4.796701 4.630442 31 C 5.593398 1.355755 4.073021 3.684327 3.624071 32 H 7.990433 6.877595 6.529594 4.707146 3.122692 33 H 6.731210 3.350274 4.847957 4.242462 2.133606 34 H 4.078723 4.769511 5.746850 0.978721 3.233341 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213673 10.600532 6.002527 6.791753 37 H 4.426988 8.676874 11.295941 6.500955 7.200581 38 H 6.776863 10.749101 12.581781 7.894611 8.699201 39 H 7.115727 9.692980 9.660295 5.725941 7.413795 40 H 4.911154 7.321458 7.916522 3.567964 5.589993 41 H 6.561847 4.514926 2.593094 2.248156 3.693874 42 H 8.886859 4.508634 2.599507 5.991044 6.010127 43 H 7.367731 2.559751 4.514045 5.766747 5.367456 44 H 4.110086 2.312884 6.126610 3.364782 2.072522 45 H 3.472007 3.844032 6.735882 2.718548 2.046182 46 H 4.221926 4.646855 5.538513 2.603281 5.143157 47 H 3.518568 4.379710 6.626968 3.932861 5.938333 48 H 4.645934 3.475780 4.927473 3.337081 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425369 6.386693 0.000000 9 N 9.077152 11.152924 7.617036 0.000000 10 C 1.321581 1.358163 5.705328 9.840554 0.000000 11 C 2.203459 1.321926 5.619694 11.234684 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268896 4.341827 2.936433 9.933076 4.233642 14 C 4.598705 5.838929 2.467103 10.019529 5.690470 15 C 5.704055 6.832742 3.156643 10.327855 6.706622 16 C 4.708186 6.396348 1.304223 8.880048 5.965762 17 C 5.992434 7.999191 2.304994 7.760226 7.312914 18 C 5.202774 7.317329 1.376159 6.856218 6.506601 19 C 8.147462 10.283078 6.471359 1.163318 8.997930 20 C 5.569541 7.799454 2.454855 5.389543 6.791091 21 C 6.456257 8.713636 3.724396 4.831521 7.641279 22 C 7.168998 9.423192 4.867727 3.508992 8.243063 23 C 7.100837 9.303298 5.075133 2.592301 8.073225 24 C 6.302539 8.450118 4.238818 3.509437 7.269151 25 C 5.486496 7.659432 2.858236 4.832347 6.587826 26 C 3.959619 4.231512 4.394710 11.254138 4.543518 27 C 4.289032 4.257689 5.157694 11.404002 4.594869 28 C 5.353848 4.782526 6.512634 12.713151 5.406144 29 C 6.054552 5.257284 7.186386 13.811069 6.099023 30 C 5.826254 5.231699 6.663279 13.696182 6.059637 31 C 4.848683 4.738744 5.331457 12.483467 5.332405 32 H 2.100572 2.150610 6.330397 9.538927 1.081648 33 H 3.230984 2.150300 6.102717 12.178285 3.146632 34 H 3.239361 4.986408 1.873634 8.084749 4.352703 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856157 8.890903 3.348953 7.721971 8.165995 37 H 6.818409 9.037466 4.065943 5.637458 8.033578 38 H 7.989318 10.229619 5.828168 3.489828 9.034563 39 H 6.575431 8.599330 4.881095 3.491046 7.413922 40 H 5.105356 7.156197 2.511319 5.648468 6.174092 41 H 4.074575 4.326780 4.903109 10.588664 4.388503 42 H 6.991904 5.963136 8.262730 14.809053 6.906840 43 H 6.631297 5.922533 7.425800 14.614670 6.844053 44 H 3.262281 3.968156 4.053133 10.891618 4.125010 45 H 2.526141 4.200784 2.744772 9.134472 3.761672 46 H 5.590171 6.851042 2.959531 9.580966 6.574127 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029480 6.810234 4.157808 11.271599 6.880564 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732502 4.781468 3.914705 4.691982 18 C 6.617665 4.331328 4.226764 3.662040 4.345549 19 C 10.276578 8.882834 8.851085 8.889264 9.228546 20 C 7.318155 5.298785 5.225766 4.916220 5.464049 21 C 8.292587 6.322791 6.462319 6.129745 6.764066 22 C 9.163267 7.398766 7.523042 7.323996 7.872313 23 C 9.165356 7.597204 7.555395 7.514812 7.903343 24 C 8.293577 6.771884 6.533122 6.569728 6.831550 25 C 7.327778 5.581748 5.284434 5.209910 5.523926 26 C 3.187210 2.502791 1.520213 2.534748 3.001528 27 C 3.555854 3.558566 2.529320 3.631781 3.688249 28 C 4.184577 4.691411 3.804238 4.784252 4.697960 29 C 4.495115 5.048623 4.346950 5.135721 5.138530 30 C 4.203076 4.366668 3.844396 4.425731 4.666688 31 C 3.554318 3.092159 2.557096 3.118721 3.625423 32 H 3.131093 4.453658 5.157682 6.595073 7.551897 33 H 1.080665 2.847931 3.525235 4.801866 5.820936 34 H 4.360273 2.662464 1.921359 2.473355 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080587 5.685863 5.840306 4.953290 5.697774 37 H 8.532660 6.468045 6.753795 6.299238 7.052737 38 H 9.994887 8.253506 8.483004 8.258007 8.858137 39 H 8.549766 7.241477 6.880629 7.045291 7.165098 40 H 6.793965 5.116299 4.578755 4.582250 4.736425 41 H 3.860268 3.802171 2.722792 3.875182 3.838265 42 H 5.319202 6.093754 5.431267 6.189509 6.109923 43 H 4.867437 5.049419 4.694512 5.099546 5.380122 44 H 2.728889 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217455 5.715872 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420478 7.309296 28 C 6.129235 8.515843 7.875813 11.752683 8.693910 29 C 6.577102 8.976993 8.524247 12.810472 9.495459 30 C 5.864675 8.201586 7.933835 12.642360 9.045035 31 C 4.513856 6.829841 6.574511 11.406908 7.713146 32 H 6.755928 7.922119 7.025833 8.792072 7.098700 33 H 5.677229 7.564804 7.155648 11.189732 8.006912 34 H 2.414118 4.133192 3.109911 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862469 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648546 6.840816 42 H 7.644917 10.048517 9.604234 13.825683 10.568112 43 H 6.509879 8.765169 8.638857 13.542564 9.826034 44 H 3.360270 5.081038 4.953762 9.799818 6.063670 45 H 2.558332 3.871798 3.485468 8.044571 4.414994 46 H 2.756293 4.798088 4.169254 8.518661 5.050780 47 H 2.703064 4.532838 4.421248 9.433386 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968316 9.000097 8.949856 7.850091 6.650121 27 C 8.627752 9.521522 9.269804 8.058639 6.990211 28 C 10.014051 10.905865 10.628789 9.396879 8.355504 29 C 10.780570 11.773512 11.623185 10.445103 9.320357 30 C 10.267466 11.363727 11.377371 10.291976 9.074167 31 C 8.911807 10.034682 10.111073 9.076994 7.824281 32 H 7.857757 8.289000 8.012316 7.262526 6.775612 33 H 9.011312 9.968470 10.027296 9.136158 8.088019 34 H 5.030851 5.921354 5.768619 4.661695 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261491 5.278810 5.290275 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175353 8.952803 8.569355 7.307112 6.342392 42 H 11.859160 12.839657 12.659856 11.461980 10.360769 43 H 11.003044 12.152180 12.248667 11.208363 9.956997 44 H 7.009274 8.164468 8.485028 7.726635 6.497987 45 H 5.333814 6.431471 6.739754 6.042065 4.861272 46 H 6.415248 7.394214 7.256326 6.089869 4.862521 47 H 6.811410 7.960729 8.092713 7.110431 5.798614 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510035 5.415696 6.192600 6.978568 7.052519 33 H 3.027602 3.504095 3.871759 3.856792 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101704 36 H 7.271858 8.290301 9.587220 10.018905 9.199185 37 H 8.272502 9.073955 10.447292 11.099693 10.461636 38 H 9.975711 10.540553 11.925866 12.764767 12.310680 39 H 8.076081 8.098265 9.380646 10.521393 10.511076 40 H 5.840839 6.068437 7.411620 8.423084 8.265744 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958906 4.029716 45 H 3.453155 4.465322 5.684106 6.108457 5.413438 46 H 3.330105 3.685633 4.786433 5.491668 5.258170 47 H 4.009353 4.749059 5.679861 6.002817 5.434001 48 H 2.665142 3.207540 3.967090 4.283921 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367514 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980530 4.932078 0.000000 35 H 2.821924 7.100082 4.716076 3.479358 0.000000 36 H 7.828973 8.726822 8.489365 5.173016 5.219205 37 H 9.082144 8.318462 9.186211 5.559778 6.815246 38 H 10.966872 9.037737 10.804998 6.943635 8.936748 39 H 9.374894 7.315597 9.416680 4.961796 8.060793 40 H 7.074124 6.428907 7.512073 2.703584 5.604223 41 H 3.371227 5.059704 4.087942 3.175957 4.531262 42 H 3.392060 7.736273 4.618905 6.934167 6.071241 43 H 2.137743 7.857261 3.943006 6.552919 4.572523 44 H 2.796421 5.163136 2.685933 3.641472 2.566122 45 H 4.096027 4.612436 3.793750 2.552435 3.055009 46 H 4.260371 7.308496 6.156623 2.616858 3.063773 47 H 4.433686 8.528815 6.746335 3.864069 2.517577 48 H 3.080085 7.765531 5.621139 3.718297 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304076 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992854 7.244899 5.378722 42 H 11.087037 12.184219 13.835385 11.496066 9.443885 43 H 9.714277 11.113978 13.068406 11.479267 9.188698 44 H 5.967047 7.011937 8.965514 8.253123 6.074410 45 H 4.770644 5.427628 7.243603 6.626999 4.574450 46 H 5.814309 6.861338 8.425341 6.309382 3.968380 47 H 5.432833 7.012117 8.900825 7.515789 5.117379 48 H 6.732154 8.111852 9.907824 8.018693 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955474 4.508711 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523947 6.455651 6.093239 4.759040 4.400000 47 H 4.917065 6.926138 6.014924 4.912514 4.844432 48 H 3.562903 5.188875 4.586887 4.420660 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969962260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425927965 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000013 -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 734. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3027 2458. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000207 -0.000003047 -0.000001861 2 9 -0.000000499 -0.000001536 -0.000001003 3 9 0.000002213 0.000002687 0.000001263 4 8 0.000000605 0.000000897 0.000000187 5 7 -0.000002110 0.000000860 0.000000709 6 7 -0.000002057 0.000001291 0.000001296 7 7 -0.000002814 0.000002118 0.000001678 8 7 0.000000297 -0.000000932 -0.000000669 9 7 0.000000055 0.000001891 0.000001148 10 6 -0.000002795 0.000002318 0.000002260 11 6 -0.000002449 0.000001153 0.000001412 12 6 -0.000001406 -0.000000499 0.000000015 13 6 0.000000205 -0.000000073 -0.000000141 14 6 0.000000735 -0.000001320 -0.000000938 15 6 0.000002303 -0.000001014 -0.000001067 16 6 0.000000380 -0.000001694 -0.000001183 17 6 -0.000000432 -0.000002560 -0.000001628 18 6 0.000000049 -0.000001406 -0.000000829 19 6 0.000000149 0.000001317 0.000000869 20 6 0.000000005 -0.000000716 -0.000000403 21 6 -0.000000726 -0.000001085 -0.000000679 22 6 -0.000000554 -0.000000528 -0.000000186 23 6 -0.000000053 0.000000665 0.000000445 24 6 0.000000760 0.000001047 0.000000528 25 6 0.000000740 0.000000353 0.000000095 26 6 0.000000570 0.000000203 0.000000108 27 6 0.000001268 0.000001283 0.000000554 28 6 0.000001290 0.000001675 0.000000899 29 6 0.000001199 0.000000925 0.000000332 30 6 0.000000532 -0.000000174 -0.000000207 31 6 0.000000079 -0.000000437 -0.000000348 32 1 -0.000002971 0.000003058 0.000002507 33 1 -0.000002245 0.000000729 0.000000948 34 1 0.000000584 0.000000370 0.000000283 35 1 0.000000343 -0.000001987 -0.000001325 36 1 -0.000000662 -0.000003198 -0.000001894 37 1 -0.000001319 -0.000001933 -0.000000992 38 1 -0.000001251 -0.000000762 -0.000000254 39 1 0.000001355 0.000001880 0.000000959 40 1 0.000001314 0.000000697 0.000000159 41 1 0.000001463 0.000001873 0.000000933 42 1 0.000001373 0.000001221 0.000000546 43 1 0.000000159 -0.000000751 -0.000000510 44 1 -0.000001829 -0.000001027 -0.000000314 45 1 -0.000001698 -0.000000570 -0.000000031 46 1 0.000002722 -0.000000412 -0.000000798 47 1 0.000002724 -0.000001929 -0.000001764 48 1 0.000002608 -0.000000920 -0.000001109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003198 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000049 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= 2.73D-11 DEPred=-1.35D-11 R=-2.03D+00 Trust test=-2.03D+00 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-3.00515290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976483D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 -0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 -0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 -0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 -0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 -0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A59 2.09711 -0.00000 0.00000 0.00000 0.00000 2.09711 A60 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A61 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09289 A62 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A63 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A64 2.08247 -0.00000 0.00000 -0.00000 -0.00000 2.08247 A65 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A66 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A67 2.13674 0.00000 0.00000 0.00000 0.00000 2.13674 A68 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 A69 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A70 2.08740 -0.00000 0.00000 -0.00000 -0.00000 2.08740 A71 2.10193 0.00000 0.00000 0.00000 0.00000 2.10193 A72 2.07060 -0.00000 0.00000 -0.00000 -0.00000 2.07060 A73 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A74 2.13564 0.00000 0.00000 0.00000 0.00000 2.13564 A75 2.06335 -0.00000 0.00000 -0.00000 -0.00000 2.06335 A76 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A77 2.11957 -0.00000 0.00000 0.00000 0.00000 2.11957 A78 2.08230 0.00000 0.00000 0.00000 0.00000 2.08230 A79 2.11936 -0.00000 0.00000 0.00000 0.00000 2.11936 A80 2.08153 -0.00000 0.00000 -0.00000 -0.00000 2.08153 A81 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A82 2.05433 -0.00000 0.00000 -0.00000 -0.00000 2.05433 A83 2.14549 -0.00000 0.00000 -0.00000 -0.00000 2.14549 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D2 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D3 0.00750 -0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 -0.00000 0.00000 0.00000 0.00000 -3.10973 D5 1.28137 0.00000 0.00000 0.00000 0.00000 1.28137 D6 -0.82922 0.00000 0.00000 0.00000 0.00000 -0.82922 D7 -2.93627 -0.00000 0.00000 0.00000 0.00000 -2.93627 D8 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D9 3.06121 -0.00000 0.00000 -0.00000 -0.00000 3.06120 D10 -0.01017 0.00000 0.00000 0.00000 0.00000 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0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000017 0.000004 NO Predicted change in Energy=-7.804752D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983395 6.705351 2 9 0 -2.015820 10.796385 2.824369 3 9 0 2.461923 9.478502 0.052752 4 8 0 1.049063 8.394232 4.505523 5 7 0 1.083580 11.158344 5.096595 6 7 0 2.107078 10.873412 5.928113 7 7 0 2.704416 12.485611 4.456994 8 7 0 -0.529294 7.361545 6.476197 9 7 0 3.815241 4.266420 11.913516 10 6 0 3.051366 11.696200 5.506310 11 6 0 1.457773 12.111900 4.225239 12 6 0 -0.144641 10.403713 5.144058 13 6 0 -0.084434 9.167516 4.203926 14 6 0 -1.387740 8.321466 4.371864 15 6 0 -1.376294 7.099204 3.446652 16 6 0 -1.519538 7.873710 5.799365 17 6 0 -2.201483 7.296357 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016497 4.738409 11.211702 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089770 6.418186 10.052230 22 6 0 0.857432 5.854172 10.892030 23 6 0 2.034938 5.317647 10.349718 24 6 0 2.252404 5.352663 8.964997 25 6 0 1.295647 5.915974 8.134337 26 6 0 0.061841 9.644871 2.768035 27 6 0 1.202559 9.324516 2.032185 28 6 0 1.349021 9.801979 0.737676 29 6 0 0.392157 10.601097 0.127937 30 6 0 -0.751290 10.927086 0.851524 31 6 0 -0.895471 10.448475 2.144773 32 1 0 4.023668 11.731613 5.978895 33 1 0 0.798723 12.498508 3.461025 34 1 0 0.851651 7.943409 5.351502 35 1 0 -2.242822 8.955943 4.124739 36 1 0 -2.739596 7.103872 8.978927 37 1 0 -0.985770 6.852621 10.484252 38 1 0 0.697628 5.833816 11.965116 39 1 0 3.164656 4.936628 8.549745 40 1 0 1.455233 5.938312 7.061679 41 1 0 1.971928 8.707472 2.479592 42 1 0 0.541107 10.957481 -0.885611 43 1 0 -1.532113 11.548534 0.425907 44 1 0 -0.974366 11.057404 4.872956 45 1 0 -0.277738 10.078345 6.177004 46 1 0 -0.497667 6.482882 3.650290 47 1 0 -2.273074 6.493705 3.600655 48 1 0 -1.346255 7.412243 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622497 4.241477 4.795725 0.000000 5 N 5.413710 3.860092 5.492000 2.826813 0.000000 6 N 5.915557 5.161148 6.049096 3.047867 1.349132 7 N 7.603647 5.272530 5.338432 4.413833 2.190396 8 N 2.553814 5.229124 7.395238 2.727859 4.349752 9 N 9.344982 12.619600 13.025936 8.920142 10.071295 10 C 7.196432 5.803348 5.916665 3.989208 2.080706 11 C 6.559589 3.969744 5.035152 3.750554 1.344824 12 C 4.052610 3.006070 5.794100 2.422946 1.442306 13 C 4.016748 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985708 5.900286 2.441551 3.831519 15 C 3.744746 3.803338 5.649030 2.946297 5.024929 16 C 1.735412 4.199872 7.172932 2.922787 4.249579 17 C 1.715008 6.301591 9.520812 4.941143 5.873331 18 C 2.541795 6.309951 8.755333 4.027015 5.291366 19 C 8.184294 11.505244 12.136647 7.887248 9.074484 20 C 3.980050 7.583434 9.425495 4.684663 5.985500 21 C 4.700578 8.667195 10.764118 5.997305 6.957310 22 C 6.075185 9.887780 11.541235 6.875762 7.859545 23 C 6.759742 10.151654 11.114070 6.677720 7.912908 24 C 6.290349 9.249820 9.823165 5.530470 7.073657 25 C 4.973047 7.935994 8.908638 4.401235 6.062614 26 C 5.254619 2.376096 3.627787 2.357450 2.959179 27 C 6.423533 3.626557 2.351142 2.646958 3.573191 28 C 7.602387 4.082313 1.346221 4.033409 4.572785 29 C 7.848042 3.620391 2.355802 4.946214 5.047391 30 C 6.926010 2.346963 3.614024 4.796700 4.630428 31 C 5.593398 1.355755 4.073021 3.684327 3.624060 32 H 7.990448 6.877580 6.529528 4.707144 3.122693 33 H 6.731190 3.350254 4.847989 4.242490 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233354 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213674 10.600532 6.002526 6.791754 37 H 4.426989 8.676871 11.295930 6.500948 7.200576 38 H 6.776864 10.749100 12.581769 7.894604 8.699203 39 H 7.115726 9.692988 9.660297 5.725949 7.413830 40 H 4.911152 7.321467 7.916529 3.567976 5.590027 41 H 6.561847 4.514926 2.593094 2.248153 3.693865 42 H 8.886862 4.508634 2.599507 5.991042 6.010110 43 H 7.367733 2.559750 4.514045 5.766746 5.367442 44 H 4.110069 2.312892 6.126613 3.364782 2.072521 45 H 3.472008 3.844044 6.735875 2.718545 2.046183 46 H 4.221931 4.646853 5.538519 2.603279 5.143160 47 H 3.518577 4.379709 6.626977 3.932860 5.938334 48 H 4.645938 3.475777 4.927483 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425389 6.386714 0.000000 9 N 9.077181 11.152970 7.617035 0.000000 10 C 1.321581 1.358163 5.705352 9.840601 0.000000 11 C 2.203459 1.321926 5.619708 11.234715 2.086501 12 C 2.430144 3.594924 3.343253 9.958544 3.466441 13 C 3.268888 4.341829 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704050 6.832742 3.156640 10.327850 6.706619 16 C 4.708198 6.396356 1.304223 8.880048 5.965775 17 C 5.992453 7.999199 2.304994 7.760226 7.312933 18 C 5.202796 7.317348 1.376159 6.856218 6.506626 19 C 8.147491 10.283122 6.471358 1.163318 8.997976 20 C 5.569569 7.799482 2.454855 5.389542 6.791125 21 C 6.456277 8.713654 3.724395 4.831521 7.641305 22 C 7.169021 9.423217 4.867726 3.508992 8.243095 23 C 7.100867 9.303338 5.075132 2.592301 8.073268 24 C 6.302576 8.450169 4.238818 3.509436 7.269204 25 C 5.486533 7.659479 2.858236 4.832346 6.587874 26 C 3.959596 4.231499 4.394711 11.254136 4.543496 27 C 4.288997 4.257675 5.157695 11.403997 4.594836 28 C 5.353808 4.782500 6.512635 12.713145 5.406100 29 C 6.054515 5.257249 7.186388 13.811064 6.098978 30 C 5.826226 5.231665 6.663281 13.696180 6.059601 31 C 4.848664 4.738721 5.331459 12.483467 5.332379 32 H 2.100572 2.150610 6.330424 9.538987 1.081648 33 H 3.230984 2.150299 6.102727 12.178311 3.146632 34 H 3.239367 4.986430 1.873636 8.084747 4.352718 35 H 5.084337 6.086387 3.317777 10.925054 6.119328 36 H 6.856176 8.890909 3.348953 7.721970 8.166014 37 H 6.818422 9.037471 4.065941 5.637459 8.033594 38 H 7.989336 10.229637 5.828166 3.489829 9.034589 39 H 6.575472 8.599394 4.881095 3.491045 7.413983 40 H 5.105397 7.156253 2.511320 5.648467 6.174146 41 H 4.074538 4.326776 4.903109 10.588657 4.388474 42 H 6.991865 5.963097 8.262732 14.809048 6.906791 43 H 6.631273 5.922496 7.425803 14.614669 6.844018 44 H 3.262285 3.968152 4.053128 10.891615 4.125010 45 H 2.526149 4.200786 2.744777 9.134469 3.761677 46 H 5.590165 6.851049 2.959528 9.580960 6.574126 47 H 6.616995 7.836559 3.473134 10.541918 7.684213 48 H 6.029468 6.810229 4.157805 11.271593 6.880553 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741923 2.545060 1.562886 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953080 2.505770 1.501871 2.481056 17 C 7.162048 4.732497 4.781466 3.914705 4.691985 18 C 6.617674 4.331327 4.226763 3.662040 4.345549 19 C 10.276607 8.882835 8.851084 8.889262 9.228541 20 C 7.318172 5.298785 5.225766 4.916219 5.464047 21 C 8.292592 6.322783 6.462314 6.129744 6.764066 22 C 9.163278 7.398760 7.523038 7.323995 7.872311 23 C 9.165382 7.597205 7.555395 7.514811 7.903339 24 C 8.293614 6.771892 6.533125 6.569727 6.831544 25 C 7.327813 5.581756 5.284438 5.209910 5.523920 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555859 3.558562 2.529320 3.631784 3.688254 28 C 4.184574 4.691408 3.804238 4.784255 4.697967 29 C 4.495102 5.048621 4.346950 5.135725 5.138535 30 C 4.203058 4.366668 3.844397 4.425734 4.666691 31 C 3.554305 3.092161 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157675 6.595073 7.551891 33 H 1.080665 2.847929 3.525248 4.801867 5.820944 34 H 4.360295 2.662466 1.921360 2.473356 3.050389 35 H 4.864624 2.745435 2.170178 1.093068 2.158276 36 H 8.080582 5.685857 5.840304 4.953290 5.697779 37 H 8.532652 6.468031 6.753787 6.299236 7.052739 38 H 9.994892 8.253497 8.482998 8.258005 8.858137 39 H 8.549815 7.241489 6.880635 7.045291 7.165090 40 H 6.794011 5.116314 4.578764 4.582250 4.736416 41 H 3.860281 3.802167 2.722791 3.875185 3.838271 42 H 5.319187 6.093752 5.431267 6.189513 6.109929 43 H 4.867415 5.049420 4.694513 5.099549 5.380123 44 H 2.728882 1.090528 2.193458 2.811998 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986665 4.210568 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769032 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202886 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752678 8.693908 29 C 6.577105 8.976994 8.524248 12.810469 9.495459 30 C 5.864678 8.201587 7.933836 12.642359 9.045035 31 C 4.513858 6.829841 6.574512 11.406908 7.713147 32 H 6.755944 7.922146 7.025866 8.792131 7.098742 33 H 5.677228 7.564792 7.155650 11.189756 8.006922 34 H 2.414120 4.133192 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409026 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766757 4.026796 2.681294 4.593474 2.152925 41 H 4.889415 7.110836 6.237090 9.648540 6.840813 42 H 7.644920 10.048519 9.604235 13.825679 10.568111 43 H 6.509881 8.765170 8.638859 13.542564 9.826035 44 H 3.360261 5.081023 4.953753 9.799815 6.063663 45 H 2.558338 3.871796 3.485468 8.044569 4.414993 46 H 2.756293 4.798092 4.169254 8.518655 5.050778 47 H 2.703064 4.532843 4.421249 9.433380 5.597159 48 H 3.435157 5.726938 5.397136 10.189864 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968311 9.000092 8.949855 7.850094 6.650124 27 C 8.627745 9.521515 9.269801 8.058640 6.990214 28 C 10.014044 10.905858 10.628785 9.396879 8.355506 29 C 10.780565 11.773507 11.623183 10.445105 9.320360 30 C 10.267462 11.363723 11.377371 10.291979 9.074171 31 C 8.911804 10.034679 10.111074 9.076997 7.824286 32 H 7.857794 8.289044 8.012372 7.262589 6.775669 33 H 9.011310 9.968474 10.027317 9.136192 8.088049 34 H 5.030846 5.921350 5.768618 4.661698 3.471570 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261493 5.278810 5.290273 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175345 8.952794 8.569350 7.307113 6.342394 42 H 11.859155 12.839651 12.659853 11.461981 10.360772 43 H 11.003042 12.152178 12.248667 11.208366 9.957001 44 H 7.009260 8.164457 8.485024 7.726637 6.497990 45 H 5.333805 6.431463 6.739752 6.042069 4.861279 46 H 6.415248 7.394212 7.256321 6.089861 4.862514 47 H 6.811412 7.960730 8.092708 7.110422 5.798605 48 H 7.818390 8.910807 8.889412 7.764959 6.488749 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510008 5.415652 6.192544 6.978513 7.052477 33 H 3.027618 3.504125 3.871785 3.856804 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062022 4.101708 36 H 7.271857 8.290300 9.587220 10.018906 9.199186 37 H 8.272494 9.073945 10.447282 11.099685 10.461630 38 H 9.975704 10.540544 11.925856 12.764760 12.310674 39 H 8.076087 8.098270 9.380650 10.521397 10.511082 40 H 5.840847 6.068445 7.411627 8.423091 8.265751 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906604 4.958912 4.029723 45 H 3.453155 4.465317 5.684101 6.108456 5.413442 46 H 3.330105 3.685637 4.786437 5.491671 5.258172 47 H 4.009355 4.749064 5.679868 6.002824 5.434005 48 H 2.665144 3.207546 3.967098 4.283928 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367485 0.000000 33 H 2.967397 4.162700 0.000000 34 H 4.428420 4.980543 4.932102 0.000000 35 H 2.821926 7.100080 4.716066 3.479359 0.000000 36 H 7.828974 8.726851 8.489349 5.173015 5.219205 37 H 9.082138 8.318490 9.186194 5.559771 6.815244 38 H 10.966867 9.037776 10.804995 6.943630 8.936747 39 H 9.374900 7.315668 9.416726 4.961802 8.060794 40 H 7.074132 6.428966 7.512115 2.703595 5.604224 41 H 3.371227 5.059663 4.087979 3.175953 4.531265 42 H 3.392061 7.736211 4.618915 6.934166 6.071245 43 H 2.137743 7.857220 3.942992 6.552919 4.572526 44 H 2.796427 5.163138 2.685921 3.641471 2.566116 45 H 4.096031 4.612443 3.793744 2.552435 3.055018 46 H 4.260371 7.308492 6.156639 2.616854 3.063772 47 H 4.433687 8.528814 6.746338 3.864067 2.517577 48 H 3.080086 7.765516 5.621148 3.718295 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324873 0.000000 38 H 4.727036 2.462672 0.000000 39 H 6.304073 4.963808 4.307660 0.000000 40 H 4.757201 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732870 9.992843 7.244903 5.378730 42 H 11.087039 12.184212 13.835376 11.496070 9.443892 43 H 9.714279 11.113973 13.068401 11.479272 9.188705 44 H 5.967031 7.011916 8.965499 8.253132 6.074418 45 H 4.770641 5.427614 7.243591 6.627008 4.574462 46 H 5.814314 6.861341 8.425340 6.309372 3.968369 47 H 5.432841 7.012124 8.900828 7.515776 5.117365 48 H 6.732158 8.111853 9.907823 8.018686 5.635096 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955480 4.508718 0.000000 45 H 4.539949 7.164071 6.067127 1.773242 0.000000 46 H 3.523951 6.455655 6.093239 4.759035 4.400001 47 H 4.917071 6.926145 6.014927 4.912509 4.844438 48 H 3.562910 5.188882 4.586888 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970153462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426118860 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000009 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 4.11D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2915 2779. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2255 855. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000236 -0.000003015 -0.000001927 2 9 -0.000000471 -0.000001579 -0.000000816 3 9 0.000002077 0.000002701 0.000001346 4 8 0.000000646 0.000000649 0.000000515 5 7 -0.000002014 0.000000541 0.000000964 6 7 -0.000002375 0.000001560 0.000001355 7 7 -0.000002762 0.000002242 0.000002132 8 7 0.000000522 -0.000000862 -0.000000660 9 7 0.000000128 0.000001875 0.000001214 10 6 -0.000002665 0.000002251 0.000001846 11 6 -0.000002300 0.000001125 0.000001077 12 6 -0.000001429 -0.000000243 0.000000072 13 6 0.000000108 -0.000000192 -0.000000103 14 6 0.000000774 -0.000001247 -0.000000994 15 6 0.000002304 -0.000001183 -0.000001234 16 6 0.000000375 -0.000001583 -0.000001064 17 6 -0.000000348 -0.000002588 -0.000001539 18 6 -0.000000019 -0.000001428 -0.000000996 19 6 0.000000025 0.000001327 0.000000799 20 6 0.000000019 -0.000000724 -0.000000491 21 6 -0.000000711 -0.000001139 -0.000000506 22 6 -0.000000780 -0.000000413 -0.000000136 23 6 0.000000142 0.000000606 0.000000364 24 6 0.000000801 0.000001045 0.000000513 25 6 0.000000779 0.000000379 0.000000083 26 6 0.000000448 0.000000231 -0.000000019 27 6 0.000001130 0.000001317 0.000000633 28 6 0.000001627 0.000001611 0.000000676 29 6 0.000001088 0.000000941 0.000000397 30 6 0.000000425 -0.000000146 -0.000000180 31 6 0.000000231 -0.000000537 -0.000000339 32 1 -0.000003032 0.000003034 0.000002546 33 1 -0.000002317 0.000000728 0.000000858 34 1 0.000000535 0.000000514 0.000000114 35 1 0.000000368 -0.000001939 -0.000001338 36 1 -0.000000740 -0.000003180 -0.000001915 37 1 -0.000001314 -0.000001963 -0.000000998 38 1 -0.000001265 -0.000000776 -0.000000244 39 1 0.000001362 0.000001896 0.000000937 40 1 0.000001323 0.000000681 0.000000196 41 1 0.000001466 0.000001886 0.000000908 42 1 0.000001399 0.000001227 0.000000490 43 1 0.000000186 -0.000000748 -0.000000515 44 1 -0.000001838 -0.000000996 -0.000000285 45 1 -0.000001718 -0.000000684 -0.000000113 46 1 0.000002706 -0.000000402 -0.000000786 47 1 0.000002736 -0.000001883 -0.000001746 48 1 0.000002603 -0.000000916 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003180 RMS 0.000001353 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 0.000000042 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 2.18D-11 DEPred=-7.80D-12 R=-2.80D+00 Trust test=-2.80D+00 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.39697127D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976505D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -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 0.000100 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.695884D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983389 6.705347 2 9 0 -2.015821 10.796391 2.824373 3 9 0 2.461906 9.478493 0.052737 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107067 10.873409 5.928142 7 7 0 2.704442 12.485586 4.457015 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815247 4.266436 11.913518 10 6 0 3.051368 11.696184 5.506345 11 6 0 1.457801 12.111880 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446650 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201484 7.296351 8.061289 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211703 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089775 6.418178 10.052226 22 6 0 0.857428 5.854166 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252416 5.352685 8.964999 25 6 0 1.295658 5.915993 8.134338 26 6 0 0.061837 9.644873 2.768031 27 6 0 1.202551 9.324513 2.032177 28 6 0 1.349008 9.801974 0.737666 29 6 0 0.392144 10.601094 0.127931 30 6 0 -0.751299 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144772 32 1 0 4.023662 11.731596 5.978948 33 1 0 0.798767 12.498483 3.461010 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955947 4.124738 36 1 0 -2.739598 7.103862 8.978921 37 1 0 -0.985782 6.852600 10.484247 38 1 0 0.697618 5.833800 11.965113 39 1 0 3.164674 4.936663 8.549747 40 1 0 1.455249 5.938341 7.061680 41 1 0 1.971920 8.707467 2.479581 42 1 0 0.541090 10.957475 -0.885619 43 1 0 -1.532122 11.548537 0.425907 44 1 0 -0.974360 11.057413 4.872948 45 1 0 -0.277747 10.078348 6.176999 46 1 0 -0.497671 6.482884 3.650286 47 1 0 -2.273078 6.493710 3.600654 48 1 0 -1.346260 7.412247 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622498 4.241475 4.795728 0.000000 5 N 5.413712 3.860097 5.492014 2.826806 0.000000 6 N 5.915546 5.161155 6.049139 3.047873 1.349132 7 N 7.603649 5.272550 5.338455 4.413818 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349740 9 N 9.344982 12.619597 13.025943 8.920143 10.071277 10 C 7.196424 5.803362 5.916711 3.989204 2.080706 11 C 6.559598 3.969760 5.035151 3.750535 1.344824 12 C 4.052616 3.006065 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744741 3.803339 5.649022 2.946299 5.024929 16 C 1.735412 4.199871 7.172930 2.922786 4.249574 17 C 1.715008 6.301590 9.520812 4.941144 5.873329 18 C 2.541795 6.309949 8.755334 4.027015 5.291357 19 C 8.184294 11.505241 12.136653 7.887248 9.074466 20 C 3.980050 7.583431 9.425497 4.684663 5.985487 21 C 4.700577 8.667195 10.764125 5.997309 6.957306 22 C 6.075184 9.887780 11.541243 6.875766 7.859537 23 C 6.759742 10.151651 11.114075 6.677720 7.912891 24 C 6.290350 9.249814 9.823165 5.530465 7.073631 25 C 4.973048 7.935987 8.908636 4.401229 6.062589 26 C 5.254619 2.376095 3.627787 2.357451 2.959187 27 C 6.423533 3.626557 2.351142 2.646960 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848040 3.620392 2.355802 4.946215 5.047406 30 C 6.926009 2.346963 3.614025 4.796701 4.630441 31 C 5.593399 1.355755 4.073021 3.684327 3.624070 32 H 7.990434 6.877594 6.529589 4.707145 3.122692 33 H 6.731209 3.350273 4.847958 4.242464 2.133606 34 H 4.078723 4.769511 5.746849 0.978721 3.233342 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213674 10.600532 6.002527 6.791753 37 H 4.426988 8.676874 11.295940 6.500955 7.200582 38 H 6.776863 10.749101 12.581780 7.894610 8.699201 39 H 7.115727 9.692980 9.660294 5.725941 7.413796 40 H 4.911154 7.321458 7.916522 3.567963 5.589993 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886860 4.508634 2.599507 5.991044 6.010126 43 H 7.367732 2.559751 4.514045 5.766747 5.367455 44 H 4.110086 2.312884 6.126610 3.364782 2.072522 45 H 3.472008 3.844033 6.735882 2.718548 2.046182 46 H 4.221926 4.646854 5.538513 2.603281 5.143157 47 H 3.518569 4.379710 6.626969 3.932861 5.938333 48 H 4.645934 3.475780 4.927474 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425370 6.386694 0.000000 9 N 9.077152 11.152926 7.617035 0.000000 10 C 1.321581 1.358163 5.705329 9.840556 0.000000 11 C 2.203459 1.321926 5.619695 11.234685 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268895 4.341827 2.936434 9.933076 4.233641 14 C 4.598705 5.838929 2.467103 10.019529 5.690470 15 C 5.704054 6.832742 3.156643 10.327855 6.706622 16 C 4.708187 6.396349 1.304223 8.880048 5.965763 17 C 5.992435 7.999192 2.304994 7.760226 7.312916 18 C 5.202775 7.317331 1.376160 6.856218 6.506602 19 C 8.147463 10.283080 6.471359 1.163318 8.997932 20 C 5.569543 7.799455 2.454855 5.389543 6.791093 21 C 6.456259 8.713638 3.724396 4.831521 7.641281 22 C 7.168999 9.423193 4.867727 3.508992 8.243065 23 C 7.100839 9.303299 5.075133 2.592301 8.073227 24 C 6.302540 8.450120 4.238818 3.509436 7.269153 25 C 5.486497 7.659434 2.858236 4.832347 6.587828 26 C 3.959617 4.231511 4.394710 11.254137 4.543517 27 C 4.289029 4.257687 5.157694 11.404001 4.594867 28 C 5.353845 4.782523 6.512634 12.713150 5.406141 29 C 6.054549 5.257281 7.186386 13.811068 6.099020 30 C 5.826252 5.231696 6.663280 13.696181 6.059635 31 C 4.848682 4.738743 5.331457 12.483467 5.332403 32 H 2.100572 2.150610 6.330398 9.538930 1.081648 33 H 3.230984 2.150299 6.102717 12.178286 3.146632 34 H 3.239361 4.986409 1.873634 8.084748 4.352703 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856158 8.890903 3.348953 7.721971 8.165997 37 H 6.818410 9.037467 4.065943 5.637458 8.033580 38 H 7.989319 10.229620 5.828168 3.489828 9.034565 39 H 6.575432 8.599332 4.881095 3.491046 7.413924 40 H 5.105357 7.156199 2.511319 5.648468 6.174093 41 H 4.074572 4.326779 4.903109 10.588663 4.388501 42 H 6.991901 5.963133 8.262730 14.809052 6.906837 43 H 6.631296 5.922530 7.425801 14.614669 6.844051 44 H 3.262282 3.968156 4.053133 10.891617 4.125010 45 H 2.526142 4.200785 2.744773 9.134472 3.761673 46 H 5.590170 6.851042 2.959531 9.580966 6.574127 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029479 6.810233 4.157808 11.271599 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732502 4.781468 3.914705 4.691982 18 C 6.617666 4.331328 4.226764 3.662040 4.345549 19 C 10.276579 8.882834 8.851084 8.889264 9.228545 20 C 7.318156 5.298785 5.225766 4.916220 5.464049 21 C 8.292587 6.322791 6.462319 6.129745 6.764066 22 C 9.163268 7.398766 7.523042 7.323996 7.872313 23 C 9.165357 7.597204 7.555395 7.514812 7.903343 24 C 8.293578 6.771884 6.533121 6.569728 6.831550 25 C 7.327779 5.581748 5.284433 5.209910 5.523926 26 C 3.187210 2.502791 1.520213 2.534748 3.001528 27 C 3.555854 3.558565 2.529320 3.631781 3.688249 28 C 4.184576 4.691411 3.804238 4.784252 4.697961 29 C 4.495114 5.048623 4.346950 5.135721 5.138530 30 C 4.203075 4.366668 3.844396 4.425732 4.666688 31 C 3.554317 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551896 33 H 1.080665 2.847931 3.525236 4.801866 5.820936 34 H 4.360274 2.662464 1.921360 2.473356 3.050392 35 H 4.864631 2.745433 2.170177 1.093068 2.158276 36 H 8.080587 5.685863 5.840306 4.953290 5.697775 37 H 8.532660 6.468045 6.753795 6.299238 7.052737 38 H 9.994888 8.253506 8.483004 8.258007 8.858137 39 H 8.549767 7.241477 6.880628 7.045291 7.165098 40 H 6.793967 5.116299 4.578755 4.582250 4.736424 41 H 3.860269 3.802171 2.722792 3.875183 3.838266 42 H 5.319201 6.093754 5.431267 6.189509 6.109924 43 H 4.867436 5.049419 4.694512 5.099547 5.380122 44 H 2.728888 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715872 10.202887 6.705507 27 C 4.868910 7.214644 6.516518 10.420478 7.309295 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577103 8.976993 8.524247 12.810471 9.495459 30 C 5.864676 8.201587 7.933835 12.642360 9.045035 31 C 4.513857 6.829841 6.574511 11.406907 7.713146 32 H 6.755929 7.922121 7.025835 8.792075 7.098702 33 H 5.677229 7.564804 7.155648 11.189733 8.006912 34 H 2.414119 4.133192 3.109911 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648545 6.840816 42 H 7.644918 10.048518 9.604234 13.825682 10.568111 43 H 6.509879 8.765169 8.638857 13.542564 9.826034 44 H 3.360270 5.081038 4.953762 9.799818 6.063670 45 H 2.558333 3.871798 3.485468 8.044571 4.414995 46 H 2.756293 4.798088 4.169254 8.518661 5.050781 47 H 2.703064 4.532838 4.421248 9.433385 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968315 9.000096 8.949855 7.850090 6.650120 27 C 8.627751 9.521521 9.269804 8.058639 6.990211 28 C 10.014051 10.905865 10.628788 9.396878 8.355504 29 C 10.780570 11.773512 11.623184 10.445103 9.320357 30 C 10.267466 11.363727 11.377371 10.291976 9.074167 31 C 8.911807 10.034682 10.111073 9.076994 7.824281 32 H 7.857759 8.289003 8.012319 7.262528 6.775615 33 H 9.011313 9.968470 10.027297 9.136160 8.088020 34 H 5.030850 5.921354 5.768618 4.661694 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261492 5.278810 5.290275 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175353 8.952802 8.569354 7.307112 6.342391 42 H 11.859160 12.839657 12.659855 11.461980 10.360769 43 H 11.003044 12.152180 12.248666 11.208363 9.956997 44 H 7.009274 8.164468 8.485028 7.726634 6.497987 45 H 5.333814 6.431471 6.739754 6.042065 4.861273 46 H 6.415248 7.394214 7.256326 6.089868 4.862521 47 H 6.811410 7.960729 8.092713 7.110431 5.798614 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510033 5.415692 6.192596 6.978564 7.052516 33 H 3.027603 3.504096 3.871760 3.856792 3.417809 34 H 3.192660 3.612267 4.998907 5.878783 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271859 8.290301 9.587220 10.018906 9.199185 37 H 8.272502 9.073955 10.447291 11.099693 10.461636 38 H 9.975711 10.540553 11.925865 12.764767 12.310680 39 H 8.076081 8.098265 9.380645 10.521392 10.511076 40 H 5.840839 6.068437 7.411619 8.423084 8.265743 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958906 4.029716 45 H 3.453155 4.465322 5.684105 6.108457 5.413438 46 H 3.330105 3.685633 4.786433 5.491667 5.258170 47 H 4.009353 4.749059 5.679861 6.002818 5.434002 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367512 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980530 4.932079 0.000000 35 H 2.821924 7.100081 4.716076 3.479358 0.000000 36 H 7.828974 8.726824 8.489365 5.173016 5.219205 37 H 9.082144 8.318465 9.186211 5.559777 6.815246 38 H 10.966872 9.037740 10.804998 6.943635 8.936748 39 H 9.374894 7.315599 9.416681 4.961796 8.060793 40 H 7.074124 6.428908 7.512074 2.703584 5.604223 41 H 3.371227 5.059700 4.087944 3.175956 4.531262 42 H 3.392060 7.736268 4.618905 6.934167 6.071241 43 H 2.137743 7.857258 3.943005 6.552919 4.572523 44 H 2.796421 5.163137 2.685932 3.641472 2.566121 45 H 4.096027 4.612437 3.793749 2.552436 3.055009 46 H 4.260370 7.308495 6.156624 2.616858 3.063773 47 H 4.433686 8.528814 6.746335 3.864069 2.517577 48 H 3.080085 7.765530 5.621139 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304076 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992853 7.244898 5.378721 42 H 11.087038 12.184219 13.835384 11.496065 9.443885 43 H 9.714277 11.113979 13.068406 11.479266 9.188698 44 H 5.967047 7.011937 8.965514 8.253123 6.074409 45 H 4.770644 5.427629 7.243603 6.626999 4.574450 46 H 5.814310 6.861339 8.425341 6.309382 3.968379 47 H 5.432834 7.012117 8.900825 7.515788 5.117378 48 H 6.732154 8.111852 9.907824 8.018693 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955474 4.508711 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523947 6.455651 6.093238 4.759039 4.400001 47 H 4.917066 6.926138 6.014924 4.912514 4.844433 48 H 3.562904 5.188876 4.586886 4.420659 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970175909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426141577 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000009 -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 3448. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2392 71. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3448. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2355 79. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000184 -0.000003045 -0.000001865 2 9 -0.000000505 -0.000001539 -0.000000992 3 9 0.000002186 0.000002694 0.000001282 4 8 0.000000608 0.000000873 0.000000212 5 7 -0.000002093 0.000000753 0.000000798 6 7 -0.000002141 0.000001313 0.000001314 7 7 -0.000002751 0.000002074 0.000001868 8 7 0.000000368 -0.000000931 -0.000000700 9 7 0.000000102 0.000001868 0.000001191 10 6 -0.000002747 0.000002403 0.000002066 11 6 -0.000002449 0.000001198 0.000001323 12 6 -0.000001409 -0.000000443 0.000000028 13 6 0.000000190 -0.000000097 -0.000000129 14 6 0.000000741 -0.000001332 -0.000000938 15 6 0.000002300 -0.000001048 -0.000001097 16 6 0.000000344 -0.000001658 -0.000001165 17 6 -0.000000445 -0.000002555 -0.000001626 18 6 0.000000009 -0.000001400 -0.000000832 19 6 -0.000000060 0.000001429 0.000000691 20 6 0.000000017 -0.000000719 -0.000000418 21 6 -0.000000718 -0.000001101 -0.000000595 22 6 -0.000000482 -0.000000556 -0.000000222 23 6 0.000000049 0.000000614 0.000000487 24 6 0.000000755 0.000001035 0.000000659 25 6 0.000000796 0.000000332 0.000000087 26 6 0.000000572 0.000000202 0.000000082 27 6 0.000001242 0.000001288 0.000000573 28 6 0.000001354 0.000001662 0.000000858 29 6 0.000001175 0.000000929 0.000000354 30 6 0.000000516 -0.000000173 -0.000000202 31 6 0.000000099 -0.000000445 -0.000000355 32 1 -0.000002994 0.000003037 0.000002517 33 1 -0.000002281 0.000000738 0.000000926 34 1 0.000000563 0.000000396 0.000000258 35 1 0.000000351 -0.000001984 -0.000001323 36 1 -0.000000672 -0.000003196 -0.000001894 37 1 -0.000001325 -0.000001927 -0.000000998 38 1 -0.000001264 -0.000000750 -0.000000272 39 1 0.000001329 0.000001889 0.000000944 40 1 0.000001305 0.000000692 0.000000153 41 1 0.000001463 0.000001875 0.000000933 42 1 0.000001379 0.000001224 0.000000535 43 1 0.000000163 -0.000000751 -0.000000513 44 1 -0.000001813 -0.000001030 -0.000000302 45 1 -0.000001697 -0.000000588 -0.000000037 46 1 0.000002720 -0.000000410 -0.000000795 47 1 0.000002728 -0.000001920 -0.000001762 48 1 0.000002607 -0.000000919 -0.000001106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003196 RMS 0.000001352 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 0.000000046 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= -8.64D-12 DEPred=-6.70D-12 R= 1.29D+00 Trust test= 1.29D+00 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.91880181D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976485D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 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2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 -0.00000 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0.00000 0.00000 0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000019 0.000004 NO Predicted change in Energy=-8.738653D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983396 6.705351 2 9 0 -2.015820 10.796384 2.824369 3 9 0 2.461925 9.478505 0.052753 4 8 0 1.049064 8.394232 4.505523 5 7 0 1.083579 11.158344 5.096595 6 7 0 2.107080 10.873411 5.928110 7 7 0 2.704413 12.485613 4.456994 8 7 0 -0.529294 7.361544 6.476197 9 7 0 3.815241 4.266419 11.913515 10 6 0 3.051366 11.696200 5.506307 11 6 0 1.457770 12.111902 4.225240 12 6 0 -0.144641 10.403712 5.144058 13 6 0 -0.084434 9.167516 4.203926 14 6 0 -1.387740 8.321465 4.371864 15 6 0 -1.376294 7.099203 3.446652 16 6 0 -1.519538 7.873710 5.799365 17 6 0 -2.201483 7.296358 8.061294 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016497 4.738409 11.211702 20 6 0 0.111992 6.451372 8.664039 21 6 0 -0.089768 6.418189 10.052230 22 6 0 0.857433 5.854174 10.892030 23 6 0 2.034937 5.317647 10.349718 24 6 0 2.252403 5.352659 8.964997 25 6 0 1.295646 5.915971 8.134337 26 6 0 0.061841 9.644871 2.768035 27 6 0 1.202560 9.324517 2.032186 28 6 0 1.349022 9.801981 0.737677 29 6 0 0.392158 10.601098 0.127938 30 6 0 -0.751290 10.927086 0.851524 31 6 0 -0.895471 10.448475 2.144774 32 1 0 4.023669 11.731613 5.978890 33 1 0 0.798718 12.498511 3.461028 34 1 0 0.851651 7.943408 5.351502 35 1 0 -2.242822 8.955942 4.124738 36 1 0 -2.739595 7.103873 8.978928 37 1 0 -0.985768 6.852626 10.484252 38 1 0 0.697630 5.833821 11.965117 39 1 0 3.164653 4.936622 8.549744 40 1 0 1.455230 5.938307 7.061678 41 1 0 1.971929 8.707473 2.479593 42 1 0 0.541108 10.957482 -0.885610 43 1 0 -1.532112 11.548534 0.425907 44 1 0 -0.974366 11.057403 4.872957 45 1 0 -0.277737 10.078344 6.177004 46 1 0 -0.497666 6.482881 3.650290 47 1 0 -2.273073 6.493704 3.600655 48 1 0 -1.346254 7.412242 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892334 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622497 4.241477 4.795725 0.000000 5 N 5.413708 3.860091 5.491998 2.826814 0.000000 6 N 5.915557 5.161148 6.049091 3.047866 1.349132 7 N 7.603645 5.272529 5.338430 4.413835 2.190396 8 N 2.553814 5.229124 7.395238 2.727859 4.349753 9 N 9.344982 12.619600 13.025935 8.920142 10.071296 10 C 7.196432 5.803347 5.916659 3.989208 2.080706 11 C 6.559587 3.969743 5.035152 3.750557 1.344824 12 C 4.052608 3.006071 5.794099 2.422946 1.442306 13 C 4.016747 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985708 5.900286 2.441551 3.831519 15 C 3.744747 3.803338 5.649031 2.946297 5.024929 16 C 1.735412 4.199872 7.172933 2.922787 4.249579 17 C 1.715008 6.301590 9.520812 4.941143 5.873330 18 C 2.541795 6.309950 8.755334 4.027015 5.291366 19 C 8.184293 11.505243 12.136647 7.887247 9.074484 20 C 3.980050 7.583433 9.425495 4.684663 5.985501 21 C 4.700578 8.667194 10.764117 5.997303 6.957308 22 C 6.075185 9.887779 11.541234 6.875761 7.859543 23 C 6.759742 10.151654 11.114070 6.677720 7.912909 24 C 6.290349 9.249821 9.823166 5.530470 7.073659 25 C 4.973047 7.935994 8.908639 4.401236 6.062617 26 C 5.254618 2.376096 3.627787 2.357450 2.959179 27 C 6.423533 3.626557 2.351142 2.646958 3.573189 28 C 7.602387 4.082313 1.346221 4.033409 4.572783 29 C 7.848042 3.620391 2.355802 4.946214 5.047389 30 C 6.926010 2.346963 3.614024 4.796700 4.630426 31 C 5.593398 1.355755 4.073021 3.684327 3.624059 32 H 7.990448 6.877578 6.529520 4.707143 3.122693 33 H 6.731187 3.350253 4.847993 4.242494 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233355 35 H 2.858691 2.264888 6.244100 3.361105 4.106096 36 H 2.451175 7.213673 10.600532 6.002526 6.791752 37 H 4.426989 8.676869 11.295928 6.500946 7.200573 38 H 6.776864 10.749098 12.581767 7.894603 8.699201 39 H 7.115726 9.692989 9.660299 5.725951 7.413834 40 H 4.911152 7.321468 7.916531 3.567978 5.590032 41 H 6.561847 4.514926 2.593094 2.248153 3.693864 42 H 8.886862 4.508634 2.599507 5.991042 6.010108 43 H 7.367732 2.559750 4.514045 5.766746 5.367441 44 H 4.110066 2.312892 6.126613 3.364782 2.072521 45 H 3.472007 3.844044 6.735875 2.718545 2.046183 46 H 4.221932 4.646853 5.538521 2.603278 5.143160 47 H 3.518579 4.379709 6.626979 3.932859 5.938334 48 H 4.645939 3.475777 4.927485 3.337078 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425390 6.386715 0.000000 9 N 9.077182 11.152973 7.617034 0.000000 10 C 1.321581 1.358163 5.705353 9.840603 0.000000 11 C 2.203459 1.321926 5.619710 11.234716 2.086501 12 C 2.430144 3.594924 3.343253 9.958543 3.466441 13 C 3.268887 4.341829 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019526 5.690471 15 C 5.704049 6.832743 3.156640 10.327849 6.706618 16 C 4.708199 6.396356 1.304223 8.880047 5.965775 17 C 5.992453 7.999198 2.304994 7.760226 7.312933 18 C 5.202797 7.317349 1.376159 6.856217 6.506628 19 C 8.147492 10.283125 6.471358 1.163318 8.997978 20 C 5.569570 7.799483 2.454855 5.389542 6.791127 21 C 6.456277 8.713654 3.724395 4.831521 7.641305 22 C 7.169020 9.423216 4.867726 3.508992 8.243095 23 C 7.100869 9.303340 5.075132 2.592301 8.073271 24 C 6.302579 8.450174 4.238818 3.509436 7.269209 25 C 5.486536 7.659483 2.858237 4.832346 6.587879 26 C 3.959594 4.231499 4.394711 11.254135 4.543494 27 C 4.288992 4.257674 5.157695 11.403996 4.594832 28 C 5.353803 4.782497 6.512635 12.713144 5.406095 29 C 6.054511 5.257246 7.186388 13.811064 6.098973 30 C 5.826223 5.231663 6.663281 13.696179 6.059597 31 C 4.848661 4.738719 5.331459 12.483466 5.332377 32 H 2.100572 2.150609 6.330426 9.538990 1.081648 33 H 3.230984 2.150299 6.102728 12.178312 3.146632 34 H 3.239367 4.986432 1.873636 8.084747 4.352719 35 H 5.084337 6.086387 3.317777 10.925054 6.119327 36 H 6.856177 8.890908 3.348953 7.721970 8.166014 37 H 6.818420 9.037468 4.065941 5.637459 8.033592 38 H 7.989335 10.229635 5.828166 3.489829 9.034588 39 H 6.575476 8.599401 4.881095 3.491045 7.413989 40 H 5.105402 7.156260 2.511320 5.648467 6.174152 41 H 4.074533 4.326776 4.903110 10.588657 4.388470 42 H 6.991861 5.963094 8.262732 14.809047 6.906786 43 H 6.631270 5.922493 7.425802 14.614668 6.844015 44 H 3.262286 3.968151 4.053128 10.891614 4.125010 45 H 2.526150 4.200786 2.744777 9.134468 3.761678 46 H 5.590163 6.851049 2.959527 9.580959 6.574125 47 H 6.616995 7.836559 3.473133 10.541917 7.684212 48 H 6.029467 6.810228 4.157805 11.271593 6.880552 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323892 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810789 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953080 2.505770 1.501871 2.481056 17 C 7.162046 4.732495 4.781466 3.914705 4.691985 18 C 6.617675 4.331326 4.226763 3.662040 4.345549 19 C 10.276608 8.882835 8.851083 8.889262 9.228540 20 C 7.318173 5.298784 5.225766 4.916219 5.464047 21 C 8.292591 6.322781 6.462313 6.129743 6.764066 22 C 9.163277 7.398758 7.523036 7.323994 7.872311 23 C 9.165384 7.597204 7.555394 7.514811 7.903338 24 C 8.293618 6.771892 6.533126 6.569727 6.831543 25 C 7.327816 5.581757 5.284439 5.209910 5.523920 26 C 3.187210 2.502790 1.520213 2.534749 3.001530 27 C 3.555859 3.558562 2.529320 3.631785 3.688255 28 C 4.184574 4.691407 3.804238 4.784256 4.697968 29 C 4.495102 5.048621 4.346950 5.135725 5.138536 30 C 4.203057 4.366668 3.844397 4.425734 4.666692 31 C 3.554304 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157674 6.595073 7.551890 33 H 1.080665 2.847929 3.525250 4.801868 5.820946 34 H 4.360297 2.662466 1.921360 2.473356 3.050389 35 H 4.864624 2.745435 2.170178 1.093068 2.158276 36 H 8.080580 5.685855 5.840303 4.953290 5.697780 37 H 8.532649 6.468027 6.753785 6.299235 7.052739 38 H 9.994889 8.253494 8.482996 8.258004 8.858137 39 H 8.549820 7.241491 6.880637 7.045291 7.165089 40 H 6.794017 5.116317 4.578766 4.582251 4.736414 41 H 3.860282 3.802166 2.722791 3.875186 3.838272 42 H 5.319187 6.093752 5.431267 6.189513 6.109930 43 H 4.867413 5.049420 4.694513 5.099549 5.380124 44 H 2.728881 1.090528 2.193458 2.811998 4.226493 45 H 3.310095 1.091126 2.181745 2.752683 4.187712 46 H 5.986667 4.210568 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410208 3.771789 2.451260 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451290 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850550 6.217454 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420473 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524247 12.810468 9.495459 30 C 5.864678 8.201587 7.933836 12.642358 9.045035 31 C 4.513858 6.829840 6.574511 11.406907 7.713147 32 H 6.755944 7.922147 7.025867 8.792134 7.098745 33 H 5.677228 7.564790 7.155650 11.189758 8.006922 34 H 2.414120 4.133192 3.109912 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746924 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766758 4.026796 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237090 9.648539 6.840813 42 H 7.644920 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765169 8.638858 13.542563 9.826035 44 H 3.360260 5.081021 4.953751 9.799814 6.063662 45 H 2.558338 3.871795 3.485467 8.044568 4.414992 46 H 2.756293 4.798093 4.169254 8.518655 5.050778 47 H 2.703065 4.532844 4.421249 9.433380 5.597159 48 H 3.435157 5.726939 5.397136 10.189864 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968310 9.000091 8.949854 7.850094 6.650125 27 C 8.627744 9.521514 9.269801 8.058641 6.990215 28 C 10.014043 10.905857 10.628785 9.396880 8.355507 29 C 10.780564 11.773506 11.623182 10.445106 9.320361 30 C 10.267461 11.363722 11.377370 10.291980 9.074171 31 C 8.911803 10.034678 10.111073 9.076998 7.824286 32 H 7.857795 8.289045 8.012375 7.262594 6.775674 33 H 9.011308 9.968473 10.027318 9.136196 8.088053 34 H 5.030846 5.921349 5.768618 4.661698 3.471571 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940021 4.261493 5.278809 5.290273 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175344 8.952793 8.569350 7.307114 6.342395 42 H 11.859154 12.839650 12.659853 11.461982 10.360773 43 H 11.003040 12.152177 12.248666 11.208367 9.957002 44 H 7.009258 8.164455 8.485023 7.726638 6.497991 45 H 5.333802 6.431461 6.739751 6.042070 4.861280 46 H 6.415248 7.394212 7.256321 6.089860 4.862513 47 H 6.811413 7.960730 8.092708 7.110421 5.798604 48 H 7.818390 8.910807 8.889412 7.764958 6.488748 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510005 5.415647 6.192537 6.978507 7.052472 33 H 3.027621 3.504129 3.871789 3.856806 3.417808 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062022 4.101708 36 H 7.271857 8.290300 9.587220 10.018906 9.199185 37 H 8.272492 9.073944 10.447280 11.099683 10.461628 38 H 9.975702 10.540542 11.925854 12.764758 12.310673 39 H 8.076089 8.098271 9.380651 10.521399 10.511083 40 H 5.840849 6.068447 7.411629 8.423093 8.265752 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906603 4.958912 4.029723 45 H 3.453155 4.465317 5.684101 6.108456 5.413442 46 H 3.330106 3.685638 4.786439 5.491672 5.258172 47 H 4.009356 4.749065 5.679869 6.002825 5.434006 48 H 2.665144 3.207547 3.967100 4.283929 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367482 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980543 4.932105 0.000000 35 H 2.821926 7.100080 4.716065 3.479359 0.000000 36 H 7.828973 8.726852 8.489346 5.173015 5.219205 37 H 9.082136 8.318489 9.186190 5.559769 6.815243 38 H 10.966866 9.037776 10.804992 6.943629 8.936746 39 H 9.374901 7.315675 9.416732 4.961803 8.060794 40 H 7.074133 6.428973 7.512121 2.703597 5.604224 41 H 3.371227 5.059657 4.087983 3.175953 4.531265 42 H 3.392061 7.736205 4.618917 6.934166 6.071246 43 H 2.137743 7.857216 3.942992 6.552919 4.572526 44 H 2.796427 5.163139 2.685919 3.641471 2.566116 45 H 4.096032 4.612444 3.793744 2.552435 3.055019 46 H 4.260371 7.308491 6.156642 2.616853 3.063772 47 H 4.433687 8.528813 6.746340 3.864066 2.517577 48 H 3.080086 7.765514 5.621150 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757200 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732869 9.992841 7.244905 5.378732 42 H 11.087039 12.184210 13.835374 11.496071 9.443894 43 H 9.714278 11.113971 13.068399 11.479274 9.188706 44 H 5.967028 7.011912 8.965496 8.253133 6.074420 45 H 4.770639 5.427610 7.243588 6.627009 4.574465 46 H 5.814315 6.861341 8.425340 6.309370 3.968367 47 H 5.432842 7.012125 8.900829 7.515774 5.117362 48 H 6.732159 8.111853 9.907823 8.018685 5.635095 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955480 4.508719 0.000000 45 H 4.539948 7.164071 6.067127 1.773242 0.000000 46 H 3.523953 6.455656 6.093239 4.759035 4.400001 47 H 4.917072 6.926146 6.014927 4.912508 4.844438 48 H 3.562911 5.188883 4.586888 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970895608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426860961 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 568. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1358 730. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000253 -0.000003005 -0.000001947 2 9 -0.000000480 -0.000001570 -0.000000812 3 9 0.000002068 0.000002702 0.000001350 4 8 0.000000640 0.000000649 0.000000534 5 7 -0.000001891 0.000000633 0.000000922 6 7 -0.000002422 0.000001541 0.000001376 7 7 -0.000002869 0.000002293 0.000002039 8 7 0.000000500 -0.000000868 -0.000000622 9 7 0.000000126 0.000001878 0.000001211 10 6 -0.000002667 0.000002172 0.000001917 11 6 -0.000002345 0.000001100 0.000001052 12 6 -0.000001423 -0.000000236 0.000000083 13 6 0.000000077 -0.000000208 -0.000000123 14 6 0.000000787 -0.000001230 -0.000000999 15 6 0.000002305 -0.000001195 -0.000001246 16 6 0.000000396 -0.000001588 -0.000001052 17 6 -0.000000299 -0.000002604 -0.000001527 18 6 0.000000015 -0.000001431 -0.000001007 19 6 0.000000109 0.000001272 0.000000878 20 6 0.000000010 -0.000000718 -0.000000527 21 6 -0.000000707 -0.000001143 -0.000000521 22 6 -0.000000862 -0.000000370 -0.000000114 23 6 0.000000132 0.000000615 0.000000341 24 6 0.000000795 0.000001055 0.000000435 25 6 0.000000739 0.000000403 0.000000087 26 6 0.000000463 0.000000227 -0.000000017 27 6 0.000001105 0.000001323 0.000000653 28 6 0.000001636 0.000001612 0.000000656 29 6 0.000001098 0.000000936 0.000000398 30 6 0.000000409 -0.000000140 -0.000000178 31 6 0.000000259 -0.000000555 -0.000000339 32 1 -0.000002993 0.000003040 0.000002565 33 1 -0.000002271 0.000000708 0.000000903 34 1 0.000000532 0.000000528 0.000000102 35 1 0.000000372 -0.000001943 -0.000001334 36 1 -0.000000756 -0.000003179 -0.000001913 37 1 -0.000001312 -0.000001969 -0.000000994 38 1 -0.000001263 -0.000000780 -0.000000234 39 1 0.000001377 0.000001890 0.000000933 40 1 0.000001328 0.000000676 0.000000209 41 1 0.000001466 0.000001888 0.000000904 42 1 0.000001398 0.000001227 0.000000491 43 1 0.000000186 -0.000000745 -0.000000520 44 1 -0.000001833 -0.000000998 -0.000000277 45 1 -0.000001719 -0.000000693 -0.000000120 46 1 0.000002702 -0.000000399 -0.000000784 47 1 0.000002733 -0.000001881 -0.000001744 48 1 0.000002602 -0.000000917 -0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003179 RMS 0.000001353 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 0.000000045 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= -5.05D-11 DEPred=-8.74D-12 R= 5.78D+00 Trust test= 5.78D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.93452467D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976507D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 -0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 -0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 -0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 -0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06120 0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 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-0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000019 0.000004 NO Predicted change in Energy=-8.708211D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983389 6.705347 2 9 0 -2.015821 10.796391 2.824373 3 9 0 2.461906 9.478493 0.052737 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107067 10.873409 5.928142 7 7 0 2.704442 12.485586 4.457015 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815247 4.266436 11.913518 10 6 0 3.051368 11.696184 5.506345 11 6 0 1.457801 12.111881 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084435 9.167519 4.203923 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446650 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201484 7.296351 8.061289 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211703 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089775 6.418178 10.052226 22 6 0 0.857428 5.854167 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252416 5.352685 8.964999 25 6 0 1.295658 5.915993 8.134338 26 6 0 0.061837 9.644873 2.768031 27 6 0 1.202551 9.324513 2.032176 28 6 0 1.349008 9.801974 0.737666 29 6 0 0.392144 10.601094 0.127931 30 6 0 -0.751300 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144772 32 1 0 4.023662 11.731596 5.978948 33 1 0 0.798767 12.498483 3.461010 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955947 4.124738 36 1 0 -2.739598 7.103862 8.978921 37 1 0 -0.985782 6.852601 10.484247 38 1 0 0.697618 5.833801 11.965113 39 1 0 3.164674 4.936662 8.549747 40 1 0 1.455249 5.938340 7.061680 41 1 0 1.971920 8.707468 2.479581 42 1 0 0.541090 10.957476 -0.885619 43 1 0 -1.532122 11.548537 0.425907 44 1 0 -0.974360 11.057413 4.872948 45 1 0 -0.277747 10.078347 6.176999 46 1 0 -0.497671 6.482884 3.650286 47 1 0 -2.273078 6.493710 3.600654 48 1 0 -1.346260 7.412246 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622498 4.241475 4.795728 0.000000 5 N 5.413712 3.860097 5.492014 2.826806 0.000000 6 N 5.915546 5.161155 6.049139 3.047873 1.349132 7 N 7.603649 5.272550 5.338455 4.413818 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349740 9 N 9.344982 12.619597 13.025943 8.920143 10.071277 10 C 7.196424 5.803362 5.916711 3.989204 2.080706 11 C 6.559598 3.969760 5.035151 3.750535 1.344824 12 C 4.052616 3.006065 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744741 3.803339 5.649022 2.946299 5.024929 16 C 1.735412 4.199870 7.172930 2.922786 4.249574 17 C 1.715008 6.301590 9.520812 4.941144 5.873329 18 C 2.541795 6.309948 8.755334 4.027015 5.291357 19 C 8.184294 11.505241 12.136654 7.887248 9.074466 20 C 3.980050 7.583431 9.425498 4.684663 5.985487 21 C 4.700577 8.667195 10.764125 5.997309 6.957305 22 C 6.075184 9.887780 11.541244 6.875766 7.859537 23 C 6.759742 10.151651 11.114075 6.677720 7.912891 24 C 6.290350 9.249814 9.823166 5.530465 7.073631 25 C 4.973048 7.935988 8.908637 4.401229 6.062589 26 C 5.254619 2.376095 3.627787 2.357451 2.959187 27 C 6.423532 3.626557 2.351142 2.646961 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848039 3.620392 2.355802 4.946215 5.047406 30 C 6.926009 2.346963 3.614025 4.796701 4.630441 31 C 5.593398 1.355755 4.073021 3.684327 3.624070 32 H 7.990434 6.877594 6.529589 4.707145 3.122692 33 H 6.731209 3.350273 4.847959 4.242464 2.133606 34 H 4.078723 4.769511 5.746850 0.978721 3.233342 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213674 10.600532 6.002527 6.791753 37 H 4.426988 8.676874 11.295940 6.500955 7.200581 38 H 6.776863 10.749101 12.581780 7.894610 8.699201 39 H 7.115727 9.692980 9.660295 5.725941 7.413796 40 H 4.911154 7.321458 7.916522 3.567964 5.589994 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886859 4.508634 2.599507 5.991044 6.010126 43 H 7.367732 2.559751 4.514045 5.766747 5.367455 44 H 4.110086 2.312885 6.126610 3.364782 2.072522 45 H 3.472008 3.844033 6.735882 2.718548 2.046182 46 H 4.221926 4.646854 5.538513 2.603281 5.143157 47 H 3.518569 4.379710 6.626969 3.932861 5.938333 48 H 4.645934 3.475780 4.927474 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425370 6.386694 0.000000 9 N 9.077153 11.152926 7.617035 0.000000 10 C 1.321581 1.358163 5.705329 9.840556 0.000000 11 C 2.203459 1.321926 5.619694 11.234685 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268895 4.341827 2.936434 9.933076 4.233641 14 C 4.598705 5.838929 2.467103 10.019528 5.690470 15 C 5.704054 6.832742 3.156643 10.327855 6.706622 16 C 4.708186 6.396348 1.304223 8.880048 5.965763 17 C 5.992435 7.999191 2.304994 7.760226 7.312915 18 C 5.202775 7.317330 1.376159 6.856218 6.506602 19 C 8.147463 10.283080 6.471359 1.163318 8.997932 20 C 5.569543 7.799455 2.454855 5.389543 6.791093 21 C 6.456258 8.713638 3.724396 4.831521 7.641280 22 C 7.168999 9.423193 4.867727 3.508992 8.243064 23 C 7.100839 9.303300 5.075133 2.592301 8.073227 24 C 6.302541 8.450120 4.238818 3.509436 7.269154 25 C 5.486498 7.659434 2.858236 4.832346 6.587828 26 C 3.959617 4.231511 4.394710 11.254137 4.543517 27 C 4.289029 4.257688 5.157694 11.404001 4.594867 28 C 5.353846 4.782524 6.512634 12.713150 5.406141 29 C 6.054549 5.257281 7.186386 13.811068 6.099020 30 C 5.826252 5.231697 6.663279 13.696181 6.059635 31 C 4.848682 4.738743 5.331457 12.483467 5.332403 32 H 2.100572 2.150610 6.330398 9.538930 1.081648 33 H 3.230984 2.150300 6.102717 12.178286 3.146632 34 H 3.239361 4.986409 1.873634 8.084748 4.352703 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856158 8.890903 3.348953 7.721971 8.165996 37 H 6.818410 9.037467 4.065943 5.637458 8.033579 38 H 7.989319 10.229620 5.828168 3.489828 9.034564 39 H 6.575432 8.599333 4.881095 3.491046 7.413924 40 H 5.105358 7.156200 2.511319 5.648467 6.174094 41 H 4.074572 4.326779 4.903109 10.588663 4.388501 42 H 6.991902 5.963133 8.262730 14.809052 6.906837 43 H 6.631296 5.922531 7.425801 14.614669 6.844051 44 H 3.262282 3.968155 4.053133 10.891617 4.125010 45 H 2.526141 4.200785 2.744773 9.134471 3.761672 46 H 5.590170 6.851042 2.959531 9.580966 6.574127 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029479 6.810233 4.157808 11.271599 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732502 4.781468 3.914705 4.691982 18 C 6.617666 4.331328 4.226764 3.662040 4.345549 19 C 10.276579 8.882834 8.851084 8.889263 9.228545 20 C 7.318156 5.298785 5.225766 4.916220 5.464049 21 C 8.292587 6.322790 6.462319 6.129745 6.764066 22 C 9.163267 7.398766 7.523041 7.323996 7.872313 23 C 9.165357 7.597204 7.555395 7.514812 7.903343 24 C 8.293578 6.771884 6.533122 6.569728 6.831550 25 C 7.327779 5.581748 5.284434 5.209910 5.523926 26 C 3.187210 2.502791 1.520213 2.534748 3.001528 27 C 3.555855 3.558565 2.529320 3.631781 3.688249 28 C 4.184577 4.691411 3.804238 4.784252 4.697961 29 C 4.495114 5.048623 4.346950 5.135721 5.138530 30 C 4.203075 4.366668 3.844396 4.425732 4.666689 31 C 3.554317 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551896 33 H 1.080665 2.847930 3.525236 4.801866 5.820937 34 H 4.360274 2.662464 1.921360 2.473356 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080587 5.685863 5.840306 4.953290 5.697775 37 H 8.532660 6.468044 6.753795 6.299238 7.052737 38 H 9.994887 8.253506 8.483004 8.258007 8.858137 39 H 8.549768 7.241477 6.880629 7.045291 7.165098 40 H 6.793967 5.116299 4.578755 4.582250 4.736424 41 H 3.860269 3.802171 2.722792 3.875183 3.838266 42 H 5.319201 6.093754 5.431267 6.189509 6.109924 43 H 4.867436 5.049419 4.694512 5.099547 5.380122 44 H 2.728888 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217455 5.715872 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420478 7.309296 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577103 8.976993 8.524247 12.810472 9.495459 30 C 5.864676 8.201586 7.933835 12.642360 9.045035 31 C 4.513856 6.829841 6.574511 11.406907 7.713146 32 H 6.755929 7.922121 7.025835 8.792075 7.098702 33 H 5.677229 7.564804 7.155648 11.189733 8.006912 34 H 2.414119 4.133192 3.109911 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862469 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110838 6.237091 9.648545 6.840816 42 H 7.644918 10.048518 9.604234 13.825682 10.568112 43 H 6.509879 8.765169 8.638857 13.542564 9.826034 44 H 3.360270 5.081037 4.953762 9.799818 6.063670 45 H 2.558333 3.871798 3.485468 8.044571 4.414994 46 H 2.756293 4.798088 4.169254 8.518661 5.050780 47 H 2.703064 4.532838 4.421248 9.433385 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968315 9.000096 8.949855 7.850091 6.650121 27 C 8.627751 9.521522 9.269804 8.058639 6.990211 28 C 10.014051 10.905865 10.628788 9.396878 8.355504 29 C 10.780570 11.773512 11.623185 10.445103 9.320357 30 C 10.267465 11.363726 11.377371 10.291976 9.074167 31 C 8.911807 10.034682 10.111073 9.076994 7.824281 32 H 7.857759 8.289003 8.012319 7.262529 6.775615 33 H 9.011312 9.968470 10.027297 9.136160 8.088020 34 H 5.030850 5.921354 5.768619 4.661694 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261492 5.278810 5.290275 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175353 8.952802 8.569355 7.307112 6.342392 42 H 11.859160 12.839657 12.659856 11.461980 10.360769 43 H 11.003044 12.152180 12.248666 11.208363 9.956997 44 H 7.009274 8.164468 8.485028 7.726635 6.497988 45 H 5.333813 6.431471 6.739754 6.042065 4.861273 46 H 6.415248 7.394214 7.256326 6.089868 4.862521 47 H 6.811410 7.960729 8.092713 7.110431 5.798614 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510033 5.415692 6.192596 6.978565 7.052517 33 H 3.027603 3.504097 3.871761 3.856793 3.417810 34 H 3.192660 3.612267 4.998907 5.878783 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271858 8.290301 9.587220 10.018905 9.199185 37 H 8.272501 9.073955 10.447291 11.099692 10.461636 38 H 9.975710 10.540553 11.925865 12.764767 12.310680 39 H 8.076081 8.098265 9.380646 10.521393 10.511076 40 H 5.840839 6.068437 7.411620 8.423084 8.265744 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958906 4.029716 45 H 3.453155 4.465322 5.684105 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491668 5.258170 47 H 4.009353 4.749059 5.679861 6.002818 5.434002 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367512 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980530 4.932079 0.000000 35 H 2.821924 7.100082 4.716076 3.479358 0.000000 36 H 7.828974 8.726824 8.489364 5.173016 5.219205 37 H 9.082143 8.318464 9.186211 5.559777 6.815246 38 H 10.966872 9.037739 10.804998 6.943635 8.936748 39 H 9.374894 7.315600 9.416682 4.961796 8.060793 40 H 7.074124 6.428909 7.512075 2.703584 5.604223 41 H 3.371227 5.059701 4.087945 3.175957 4.531262 42 H 3.392060 7.736269 4.618906 6.934167 6.071241 43 H 2.137743 7.857258 3.943006 6.552919 4.572523 44 H 2.796421 5.163136 2.685932 3.641472 2.566121 45 H 4.096027 4.612437 3.793749 2.552436 3.055009 46 H 4.260371 7.308495 6.156624 2.616858 3.063773 47 H 4.433686 8.528814 6.746335 3.864069 2.517577 48 H 3.080085 7.765530 5.621139 3.718297 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304075 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992853 7.244899 5.378722 42 H 11.087038 12.184219 13.835384 11.496066 9.443885 43 H 9.714277 11.113978 13.068405 11.479267 9.188698 44 H 5.967047 7.011937 8.965513 8.253123 6.074410 45 H 4.770644 5.427628 7.243602 6.627000 4.574450 46 H 5.814310 6.861339 8.425341 6.309381 3.968379 47 H 5.432834 7.012117 8.900825 7.515788 5.117378 48 H 6.732154 8.111852 9.907824 8.018692 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955474 4.508711 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523947 6.455651 6.093238 4.759039 4.400000 47 H 4.917066 6.926138 6.014924 4.912514 4.844433 48 H 3.562904 5.188876 4.586886 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970215393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426181070 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1835. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2771 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1835. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 2837 2430. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000168 -0.000003056 -0.000001841 2 9 -0.000000520 -0.000001535 -0.000000982 3 9 0.000002179 0.000002695 0.000001290 4 8 0.000000635 0.000000873 0.000000195 5 7 -0.000002227 0.000000766 0.000000733 6 7 -0.000002023 0.000001267 0.000001394 7 7 -0.000002806 0.000002001 0.000001884 8 7 0.000000399 -0.000000947 -0.000000689 9 7 0.000000036 0.000001905 0.000001133 10 6 -0.000002746 0.000002481 0.000002019 11 6 -0.000002303 0.000001274 0.000001334 12 6 -0.000001450 -0.000000501 0.000000012 13 6 0.000000192 -0.000000104 -0.000000106 14 6 0.000000748 -0.000001326 -0.000000944 15 6 0.000002297 -0.000001040 -0.000001086 16 6 0.000000297 -0.000001650 -0.000001197 17 6 -0.000000435 -0.000002554 -0.000001646 18 6 -0.000000027 -0.000001407 -0.000000770 19 6 0.000000250 0.000001250 0.000000961 20 6 0.000000014 -0.000000716 -0.000000404 21 6 -0.000000728 -0.000001087 -0.000000669 22 6 -0.000000646 -0.000000480 -0.000000168 23 6 -0.000000074 0.000000682 0.000000394 24 6 0.000000777 0.000001042 0.000000469 25 6 0.000000735 0.000000360 0.000000089 26 6 0.000000563 0.000000201 0.000000107 27 6 0.000001294 0.000001278 0.000000531 28 6 0.000001324 0.000001683 0.000000851 29 6 0.000001184 0.000000916 0.000000370 30 6 0.000000547 -0.000000178 -0.000000225 31 6 0.000000069 -0.000000412 -0.000000385 32 1 -0.000003022 0.000003029 0.000002507 33 1 -0.000002292 0.000000730 0.000000930 34 1 0.000000561 0.000000386 0.000000273 35 1 0.000000344 -0.000001976 -0.000001325 36 1 -0.000000657 -0.000003190 -0.000001915 37 1 -0.000001305 -0.000001936 -0.000000993 38 1 -0.000001241 -0.000000763 -0.000000237 39 1 0.000001366 0.000001868 0.000000959 40 1 0.000001316 0.000000688 0.000000159 41 1 0.000001464 0.000001870 0.000000942 42 1 0.000001375 0.000001221 0.000000547 43 1 0.000000163 -0.000000754 -0.000000505 44 1 -0.000001827 -0.000001017 -0.000000313 45 1 -0.000001695 -0.000000590 -0.000000015 46 1 0.000002727 -0.000000412 -0.000000794 47 1 0.000002728 -0.000001919 -0.000001761 48 1 0.000002608 -0.000000915 -0.000001112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003190 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000049 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= 6.09D-11 DEPred=-8.71D-12 R=-7.00D+00 Trust test=-7.00D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-3.39196918D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976485D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 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 0.000021 0.000004 NO Predicted change in Energy=-1.042155D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995617 7.983397 6.705352 2 9 0 -2.015820 10.796383 2.824369 3 9 0 2.461927 9.478506 0.052755 4 8 0 1.049064 8.394231 4.505523 5 7 0 1.083578 11.158345 5.096594 6 7 0 2.107081 10.873412 5.928107 7 7 0 2.704409 12.485617 4.456991 8 7 0 -0.529294 7.361543 6.476197 9 7 0 3.815240 4.266416 11.913515 10 6 0 3.051365 11.696203 5.506303 11 6 0 1.457766 12.111905 4.225240 12 6 0 -0.144641 10.403711 5.144058 13 6 0 -0.084434 9.167515 4.203927 14 6 0 -1.387739 8.321464 4.371864 15 6 0 -1.376293 7.099202 3.446652 16 6 0 -1.519537 7.873709 5.799365 17 6 0 -2.201483 7.296359 8.061294 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016496 4.738406 11.211702 20 6 0 0.111992 6.451372 8.664040 21 6 0 -0.089768 6.418190 10.052231 22 6 0 0.857434 5.854175 10.892031 23 6 0 2.034936 5.317645 10.349718 24 6 0 2.252401 5.352656 8.964997 25 6 0 1.295644 5.915968 8.134337 26 6 0 0.061842 9.644871 2.768036 27 6 0 1.202561 9.324518 2.032187 28 6 0 1.349024 9.801982 0.737678 29 6 0 0.392160 10.601099 0.127939 30 6 0 -0.751289 10.927086 0.851525 31 6 0 -0.895471 10.448474 2.144774 32 1 0 4.023669 11.731616 5.978884 33 1 0 0.798712 12.498514 3.461029 34 1 0 0.851651 7.943407 5.351503 35 1 0 -2.242822 8.955941 4.124738 36 1 0 -2.739595 7.103875 8.978929 37 1 0 -0.985766 6.852630 10.484253 38 1 0 0.697632 5.833823 11.965117 39 1 0 3.164651 4.936617 8.549744 40 1 0 1.455228 5.938303 7.061678 41 1 0 1.971930 8.707474 2.479594 42 1 0 0.541110 10.957483 -0.885609 43 1 0 -1.532112 11.548534 0.425907 44 1 0 -0.974367 11.057402 4.872958 45 1 0 -0.277736 10.078344 6.177005 46 1 0 -0.497665 6.482880 3.650290 47 1 0 -2.273072 6.493704 3.600655 48 1 0 -1.346253 7.412242 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892333 0.000000 3 F 8.733682 5.428523 0.000000 4 O 4.622497 4.241477 4.795725 0.000000 5 N 5.413708 3.860090 5.491996 2.826815 0.000000 6 N 5.915558 5.161147 6.049086 3.047865 1.349132 7 N 7.603645 5.272526 5.338428 4.413837 2.190396 8 N 2.553814 5.229124 7.395238 2.727859 4.349755 9 N 9.344982 12.619600 13.025935 8.920142 10.071299 10 C 7.196432 5.803345 5.916655 3.989209 2.080706 11 C 6.559585 3.969741 5.035152 3.750559 1.344824 12 C 4.052607 3.006071 5.794098 2.422947 1.442306 13 C 4.016747 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985708 5.900287 2.441551 3.831519 15 C 3.744748 3.803338 5.649032 2.946296 5.024929 16 C 1.735412 4.199872 7.172933 2.922787 4.249580 17 C 1.715008 6.301589 9.520812 4.941142 5.873330 18 C 2.541795 6.309950 8.755334 4.027015 5.291367 19 C 8.184294 11.505244 12.136647 7.887248 9.074487 20 C 3.980050 7.583433 9.425495 4.684663 5.985503 21 C 4.700578 8.667193 10.764116 5.997303 6.957308 22 C 6.075185 9.887779 11.541234 6.875761 7.859544 23 C 6.759742 10.151654 11.114070 6.677720 7.912911 24 C 6.290349 9.249821 9.823167 5.530471 7.073663 25 C 4.973046 7.935995 8.908640 4.401236 6.062621 26 C 5.254618 2.376096 3.627787 2.357450 2.959178 27 C 6.423533 3.626557 2.351142 2.646958 3.573188 28 C 7.602387 4.082313 1.346221 4.033409 4.572781 29 C 7.848041 3.620391 2.355802 4.946214 5.047387 30 C 6.926010 2.346963 3.614024 4.796700 4.630425 31 C 5.593397 1.355755 4.073021 3.684327 3.624058 32 H 7.990449 6.877576 6.529514 4.707144 3.122693 33 H 6.731185 3.350251 4.847996 4.242497 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233356 35 H 2.858690 2.264888 6.244100 3.361105 4.106096 36 H 2.451175 7.213673 10.600532 6.002525 6.791752 37 H 4.426989 8.676868 11.295927 6.500945 7.200572 38 H 6.776864 10.749098 12.581766 7.894602 8.699201 39 H 7.115726 9.692990 9.660301 5.725952 7.413839 40 H 4.911151 7.321469 7.916533 3.567980 5.590037 41 H 6.561848 4.514926 2.593094 2.248153 3.693863 42 H 8.886862 4.508634 2.599507 5.991042 6.010106 43 H 7.367732 2.559750 4.514045 5.766746 5.367439 44 H 4.110064 2.312893 6.126613 3.364782 2.072521 45 H 3.472006 3.844045 6.735874 2.718544 2.046183 46 H 4.221933 4.646853 5.538522 2.603278 5.143160 47 H 3.518580 4.379709 6.626980 3.932859 5.938334 48 H 4.645939 3.475777 4.927485 3.337078 5.216348 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425393 6.386718 0.000000 9 N 9.077187 11.152980 7.617034 0.000000 10 C 1.321581 1.358163 5.705356 9.840610 0.000000 11 C 2.203459 1.321926 5.619711 11.234721 2.086501 12 C 2.430145 3.594924 3.343253 9.958544 3.466441 13 C 3.268886 4.341830 2.936435 9.933075 4.233636 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704049 6.832743 3.156639 10.327848 6.706618 16 C 4.708200 6.396357 1.304223 8.880047 5.965777 17 C 5.992455 7.999199 2.304994 7.760226 7.312935 18 C 5.202800 7.317351 1.376159 6.856218 6.506631 19 C 8.147497 10.283131 6.471358 1.163318 8.997985 20 C 5.569573 7.799487 2.454855 5.389542 6.791132 21 C 6.456279 8.713656 3.724394 4.831521 7.641308 22 C 7.169023 9.423219 4.867726 3.508992 8.243099 23 C 7.100873 9.303346 5.075132 2.592301 8.073277 24 C 6.302585 8.450181 4.238818 3.509436 7.269216 25 C 5.486541 7.659490 2.858237 4.832346 6.587886 26 C 3.959592 4.231497 4.394711 11.254135 4.543492 27 C 4.288989 4.257672 5.157695 11.403996 4.594829 28 C 5.353799 4.782495 6.512635 12.713144 5.406091 29 C 6.054507 5.257242 7.186389 13.811064 6.098969 30 C 5.826220 5.231659 6.663282 13.696180 6.059593 31 C 4.848659 4.738717 5.331459 12.483467 5.332374 32 H 2.100572 2.150609 6.330429 9.538999 1.081648 33 H 3.230984 2.150299 6.102730 12.178316 3.146631 34 H 3.239368 4.986435 1.873637 8.084747 4.352721 35 H 5.084337 6.086386 3.317777 10.925054 6.119327 36 H 6.856179 8.890908 3.348953 7.721970 8.166016 37 H 6.818421 9.037468 4.065940 5.637459 8.033593 38 H 7.989337 10.229637 5.828166 3.489829 9.034592 39 H 6.575483 8.599410 4.881095 3.491045 7.413998 40 H 5.105409 7.156268 2.511320 5.648468 6.174161 41 H 4.074530 4.326776 4.903110 10.588657 4.388467 42 H 6.991857 5.963089 8.262732 14.809048 6.906781 43 H 6.631268 5.922489 7.425803 14.614669 6.844011 44 H 3.262286 3.968151 4.053127 10.891615 4.125010 45 H 2.526150 4.200786 2.744777 9.134468 3.761678 46 H 5.590163 6.851051 2.959527 9.580958 6.574126 47 H 6.616995 7.836559 3.473133 10.541917 7.684213 48 H 6.029466 6.810228 4.157805 11.271592 6.880551 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323893 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810790 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953079 2.505770 1.501871 2.481056 17 C 7.162046 4.732494 4.781465 3.914705 4.691986 18 C 6.617676 4.331325 4.226762 3.662040 4.345549 19 C 10.276613 8.882836 8.851084 8.889262 9.228540 20 C 7.318175 5.298784 5.225765 4.916219 5.464047 21 C 8.292591 6.322780 6.462312 6.129743 6.764066 22 C 9.163279 7.398758 7.523036 7.323994 7.872311 23 C 9.165387 7.597205 7.555394 7.514811 7.903338 24 C 8.293624 6.771894 6.533126 6.569727 6.831542 25 C 7.327821 5.581759 5.284440 5.209910 5.523919 26 C 3.187209 2.502790 1.520213 2.534750 3.001530 27 C 3.555860 3.558561 2.529320 3.631785 3.688255 28 C 4.184573 4.691407 3.804238 4.784256 4.697968 29 C 4.495100 5.048621 4.346950 5.135725 5.138537 30 C 4.203055 4.366668 3.844397 4.425734 4.666692 31 C 3.554302 3.092160 2.557097 3.118723 3.625424 32 H 3.131093 4.453659 5.157673 6.595073 7.551890 33 H 1.080665 2.847929 3.525251 4.801868 5.820947 34 H 4.360300 2.662467 1.921360 2.473356 3.050389 35 H 4.864623 2.745435 2.170178 1.093068 2.158276 36 H 8.080579 5.685854 5.840303 4.953290 5.697780 37 H 8.532647 6.468025 6.753784 6.299235 7.052740 38 H 9.994890 8.253493 8.482995 8.258004 8.858137 39 H 8.549827 7.241494 6.880638 7.045291 7.165088 40 H 6.794023 5.116319 4.578768 4.582251 4.736413 41 H 3.860284 3.802166 2.722791 3.875186 3.838272 42 H 5.319185 6.093752 5.431267 6.189514 6.109931 43 H 4.867410 5.049420 4.694513 5.099549 5.380124 44 H 2.728880 1.090528 2.193457 2.811997 4.226492 45 H 3.310095 1.091126 2.181745 2.752683 4.187712 46 H 5.986668 4.210568 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850550 6.217454 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201587 7.933836 12.642359 9.045035 31 C 4.513858 6.829840 6.574511 11.406908 7.713147 32 H 6.755946 7.922150 7.025871 8.792142 7.098750 33 H 5.677228 7.564789 7.155650 11.189761 8.006924 34 H 2.414120 4.133191 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746924 2.727942 4.584455 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766757 4.026796 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237090 9.648540 6.840814 42 H 7.644921 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765169 8.638858 13.542564 9.826035 44 H 3.360259 5.081018 4.953750 9.799815 6.063661 45 H 2.558338 3.871794 3.485467 8.044568 4.414992 46 H 2.756293 4.798093 4.169254 8.518654 5.050778 47 H 2.703065 4.532845 4.421249 9.433379 5.597159 48 H 3.435157 5.726939 5.397136 10.189863 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968309 9.000090 8.949854 7.850095 6.650126 27 C 8.627743 9.521514 9.269801 8.058642 6.990216 28 C 10.014043 10.905856 10.628785 9.396881 8.355508 29 C 10.780563 11.773505 11.623182 10.445106 9.320362 30 C 10.267460 11.363722 11.377371 10.291980 9.074172 31 C 8.911802 10.034678 10.111073 9.076999 7.824287 32 H 7.857799 8.289051 8.012383 7.262603 6.775682 33 H 9.011308 9.968473 10.027321 9.136201 8.088057 34 H 5.030845 5.921349 5.768618 4.661699 3.471571 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940021 4.261493 5.278809 5.290273 4.290409 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175343 8.952793 8.569350 7.307114 6.342396 42 H 11.859154 12.839650 12.659853 11.461983 10.360774 43 H 11.003040 12.152176 12.248667 11.208367 9.957002 44 H 7.009256 8.164453 8.485023 7.726639 6.497991 45 H 5.333801 6.431460 6.739751 6.042071 4.861281 46 H 6.415248 7.394211 7.256320 6.089859 4.862512 47 H 6.811414 7.960730 8.092707 7.110420 5.798603 48 H 7.818390 8.910807 8.889411 7.764957 6.488747 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382791 2.726834 2.397688 1.386489 32 H 5.510002 5.415643 6.192532 6.978501 7.052468 33 H 3.027622 3.504131 3.871791 3.856807 3.417806 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047874 5.008923 5.062023 4.101708 36 H 7.271857 8.290300 9.587220 10.018906 9.199185 37 H 8.272491 9.073942 10.447279 11.099682 10.461627 38 H 9.975702 10.540541 11.925853 12.764757 12.310672 39 H 8.076090 8.098273 9.380653 10.521400 10.511084 40 H 5.840851 6.068449 7.411630 8.423094 8.265753 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906604 4.958912 4.029723 45 H 3.453155 4.465316 5.684100 6.108455 5.413442 46 H 3.330106 3.685639 4.786440 5.491673 5.258173 47 H 4.009356 4.749066 5.679869 6.002825 5.434006 48 H 2.665144 3.207547 3.967100 4.283930 3.886534 31 32 33 34 35 31 C 0.000000 32 H 6.367479 0.000000 33 H 2.967397 4.162700 0.000000 34 H 4.428420 4.980545 4.932108 0.000000 35 H 2.821926 7.100080 4.716064 3.479359 0.000000 36 H 7.828973 8.726855 8.489344 5.173015 5.219205 37 H 9.082134 8.318491 9.186188 5.559768 6.815243 38 H 10.966865 9.037781 10.804991 6.943628 8.936746 39 H 9.374902 7.315685 9.416739 4.961804 8.060794 40 H 7.074134 6.428982 7.512127 2.703599 5.604224 41 H 3.371227 5.059654 4.087987 3.175953 4.531265 42 H 3.392061 7.736198 4.618917 6.934166 6.071246 43 H 2.137743 7.857211 3.942990 6.552919 4.572526 44 H 2.796427 5.163139 2.685918 3.641471 2.566115 45 H 4.096032 4.612445 3.793743 2.552435 3.055020 46 H 4.260371 7.308491 6.156644 2.616852 3.063772 47 H 4.433688 8.528813 6.746340 3.864066 2.517577 48 H 3.080086 7.765513 5.621151 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757200 4.302147 4.962720 2.477870 0.000000 41 H 8.186046 8.732868 9.992840 7.244906 5.378734 42 H 11.087039 12.184209 13.835374 11.496072 9.443895 43 H 9.714277 11.113970 13.068399 11.479275 9.188707 44 H 5.967026 7.011909 8.965494 8.253135 6.074422 45 H 4.770638 5.427608 7.243587 6.627011 4.574467 46 H 5.814316 6.861341 8.425340 6.309369 3.968365 47 H 5.432843 7.012126 8.900829 7.515772 5.117360 48 H 6.732159 8.111853 9.907823 8.018683 5.635094 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955480 4.508719 0.000000 45 H 4.539948 7.164071 6.067128 1.773242 0.000000 46 H 3.523954 6.455657 6.093240 4.759034 4.400001 47 H 4.917072 6.926147 6.014928 4.912508 4.844439 48 H 3.562912 5.188884 4.586889 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327420 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970601952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426567269 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.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 3.55D-15 for 942. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1103 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 942. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2790 2671. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000268 -0.000002997 -0.000001956 2 9 -0.000000475 -0.000001573 -0.000000812 3 9 0.000002069 0.000002701 0.000001348 4 8 0.000000633 0.000000649 0.000000550 5 7 -0.000001873 0.000000626 0.000000931 6 7 -0.000002444 0.000001569 0.000001362 7 7 -0.000002856 0.000002317 0.000002039 8 7 0.000000494 -0.000000860 -0.000000629 9 7 0.000000142 0.000001869 0.000001226 10 6 -0.000002664 0.000002133 0.000001933 11 6 -0.000002380 0.000001075 0.000001045 12 6 -0.000001404 -0.000000208 0.000000089 13 6 0.000000065 -0.000000202 -0.000000128 14 6 0.000000786 -0.000001224 -0.000001003 15 6 0.000002301 -0.000001207 -0.000001255 16 6 0.000000410 -0.000001594 -0.000001036 17 6 -0.000000295 -0.000002609 -0.000001525 18 6 0.000000029 -0.000001429 -0.000001034 19 6 0.000000008 0.000001330 0.000000790 20 6 0.000000018 -0.000000720 -0.000000530 21 6 -0.000000689 -0.000001156 -0.000000513 22 6 -0.000000805 -0.000000398 -0.000000122 23 6 0.000000145 0.000000610 0.000000340 24 6 0.000000797 0.000001047 0.000000507 25 6 0.000000747 0.000000399 0.000000104 26 6 0.000000464 0.000000225 -0.000000035 27 6 0.000001076 0.000001326 0.000000677 28 6 0.000001658 0.000001602 0.000000653 29 6 0.000001091 0.000000940 0.000000393 30 6 0.000000392 -0.000000136 -0.000000164 31 6 0.000000282 -0.000000573 -0.000000329 32 1 -0.000002983 0.000003042 0.000002572 33 1 -0.000002275 0.000000713 0.000000895 34 1 0.000000535 0.000000532 0.000000090 35 1 0.000000377 -0.000001947 -0.000001332 36 1 -0.000000768 -0.000003179 -0.000001903 37 1 -0.000001319 -0.000001968 -0.000000990 38 1 -0.000001262 -0.000000781 -0.000000247 39 1 0.000001366 0.000001897 0.000000938 40 1 0.000001330 0.000000675 0.000000211 41 1 0.000001464 0.000001889 0.000000902 42 1 0.000001401 0.000001229 0.000000482 43 1 0.000000185 -0.000000743 -0.000000522 44 1 -0.000001826 -0.000001005 -0.000000267 45 1 -0.000001715 -0.000000693 -0.000000136 46 1 0.000002700 -0.000000399 -0.000000785 47 1 0.000002734 -0.000001880 -0.000001744 48 1 0.000002602 -0.000000919 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003179 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000048 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= 2.73D-12 DEPred=-1.04D-11 R=-2.62D-01 Trust test=-2.62D-01 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-3.46161149D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 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0.00000 2.09360 A59 2.09711 0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 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-0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000021 0.000004 NO Predicted change in Energy=-1.077200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983389 6.705346 2 9 0 -2.015821 10.796391 2.824373 3 9 0 2.461906 9.478492 0.052736 4 8 0 1.049063 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107067 10.873409 5.928142 7 7 0 2.704442 12.485586 4.457016 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815247 4.266435 11.913518 10 6 0 3.051368 11.696185 5.506346 11 6 0 1.457802 12.111880 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084435 9.167519 4.203923 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446649 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201484 7.296351 8.061288 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211703 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089775 6.418178 10.052226 22 6 0 0.857428 5.854167 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252416 5.352685 8.964999 25 6 0 1.295658 5.915993 8.134338 26 6 0 0.061837 9.644873 2.768031 27 6 0 1.202550 9.324513 2.032176 28 6 0 1.349008 9.801974 0.737666 29 6 0 0.392143 10.601094 0.127931 30 6 0 -0.751300 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144772 32 1 0 4.023662 11.731597 5.978949 33 1 0 0.798768 12.498483 3.461010 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955947 4.124738 36 1 0 -2.739598 7.103862 8.978921 37 1 0 -0.985782 6.852600 10.484247 38 1 0 0.697618 5.833801 11.965113 39 1 0 3.164674 4.936662 8.549748 40 1 0 1.455249 5.938340 7.061680 41 1 0 1.971919 8.707467 2.479581 42 1 0 0.541089 10.957475 -0.885619 43 1 0 -1.532122 11.548537 0.425907 44 1 0 -0.974360 11.057413 4.872948 45 1 0 -0.277747 10.078347 6.176999 46 1 0 -0.497671 6.482884 3.650286 47 1 0 -2.273078 6.493710 3.600654 48 1 0 -1.346260 7.412246 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622498 4.241475 4.795728 0.000000 5 N 5.413712 3.860097 5.492014 2.826806 0.000000 6 N 5.915545 5.161155 6.049140 3.047873 1.349132 7 N 7.603649 5.272550 5.338456 4.413818 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349740 9 N 9.344982 12.619597 13.025944 8.920143 10.071277 10 C 7.196424 5.803362 5.916712 3.989204 2.080706 11 C 6.559598 3.969760 5.035151 3.750534 1.344824 12 C 4.052616 3.006065 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744741 3.803340 5.649022 2.946299 5.024929 16 C 1.735412 4.199870 7.172930 2.922786 4.249574 17 C 1.715008 6.301590 9.520811 4.941144 5.873329 18 C 2.541795 6.309948 8.755334 4.027015 5.291357 19 C 8.184294 11.505241 12.136654 7.887249 9.074466 20 C 3.980050 7.583431 9.425498 4.684663 5.985487 21 C 4.700577 8.667195 10.764125 5.997309 6.957305 22 C 6.075184 9.887780 11.541244 6.875766 7.859537 23 C 6.759742 10.151651 11.114075 6.677721 7.912891 24 C 6.290350 9.249814 9.823166 5.530465 7.073631 25 C 4.973048 7.935988 8.908637 4.401229 6.062589 26 C 5.254619 2.376095 3.627787 2.357451 2.959187 27 C 6.423532 3.626557 2.351142 2.646961 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848039 3.620392 2.355802 4.946216 5.047406 30 C 6.926009 2.346963 3.614025 4.796701 4.630442 31 C 5.593398 1.355755 4.073021 3.684327 3.624070 32 H 7.990434 6.877595 6.529591 4.707145 3.122692 33 H 6.731209 3.350273 4.847958 4.242463 2.133606 34 H 4.078723 4.769511 5.746850 0.978721 3.233342 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213673 10.600532 6.002527 6.791753 37 H 4.426988 8.676874 11.295940 6.500955 7.200581 38 H 6.776863 10.749101 12.581780 7.894611 8.699201 39 H 7.115727 9.692980 9.660295 5.725942 7.413796 40 H 4.911154 7.321459 7.916522 3.567964 5.589994 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886859 4.508634 2.599507 5.991044 6.010127 43 H 7.367731 2.559751 4.514045 5.766747 5.367455 44 H 4.110086 2.312884 6.126610 3.364782 2.072522 45 H 3.472008 3.844033 6.735882 2.718548 2.046182 46 H 4.221926 4.646855 5.538513 2.603281 5.143157 47 H 3.518569 4.379710 6.626969 3.932861 5.938333 48 H 4.645934 3.475780 4.927474 3.337081 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425370 6.386694 0.000000 9 N 9.077153 11.152926 7.617036 0.000000 10 C 1.321581 1.358163 5.705329 9.840556 0.000000 11 C 2.203459 1.321926 5.619694 11.234685 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268895 4.341827 2.936434 9.933076 4.233642 14 C 4.598705 5.838929 2.467103 10.019529 5.690470 15 C 5.704055 6.832742 3.156643 10.327855 6.706622 16 C 4.708186 6.396348 1.304223 8.880048 5.965763 17 C 5.992434 7.999191 2.304994 7.760226 7.312915 18 C 5.202775 7.317330 1.376159 6.856218 6.506602 19 C 8.147463 10.283080 6.471359 1.163318 8.997932 20 C 5.569542 7.799455 2.454855 5.389543 6.791093 21 C 6.456258 8.713637 3.724396 4.831521 7.641280 22 C 7.168999 9.423193 4.867727 3.508992 8.243064 23 C 7.100839 9.303299 5.075133 2.592301 8.073226 24 C 6.302541 8.450120 4.238818 3.509437 7.269153 25 C 5.486498 7.659434 2.858236 4.832347 6.587828 26 C 3.959618 4.231511 4.394710 11.254138 4.543517 27 C 4.289030 4.257688 5.157694 11.404002 4.594868 28 C 5.353847 4.782524 6.512634 12.713151 5.406142 29 C 6.054550 5.257282 7.186386 13.811068 6.099021 30 C 5.826253 5.231697 6.663279 13.696182 6.059636 31 C 4.848682 4.738743 5.331457 12.483467 5.332404 32 H 2.100572 2.150610 6.330398 9.538930 1.081648 33 H 3.230984 2.150300 6.102717 12.178286 3.146632 34 H 3.239361 4.986408 1.873634 8.084749 4.352703 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856158 8.890903 3.348953 7.721971 8.165996 37 H 6.818409 9.037466 4.065943 5.637458 8.033579 38 H 7.989318 10.229619 5.828168 3.489828 9.034564 39 H 6.575432 8.599333 4.881095 3.491046 7.413924 40 H 5.105358 7.156199 2.511319 5.648468 6.174094 41 H 4.074573 4.326779 4.903109 10.588664 4.388502 42 H 6.991903 5.963134 8.262730 14.809053 6.906838 43 H 6.631296 5.922531 7.425800 14.614670 6.844052 44 H 3.262282 3.968156 4.053133 10.891617 4.125010 45 H 2.526141 4.200784 2.744772 9.134471 3.761672 46 H 5.590170 6.851042 2.959531 9.580966 6.574127 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029479 6.810233 4.157808 11.271599 6.880564 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732502 4.781468 3.914705 4.691982 18 C 6.617665 4.331328 4.226764 3.662040 4.345549 19 C 10.276579 8.882834 8.851085 8.889264 9.228545 20 C 7.318156 5.298785 5.225766 4.916220 5.464049 21 C 8.292587 6.322790 6.462319 6.129745 6.764066 22 C 9.163267 7.398766 7.523042 7.323996 7.872313 23 C 9.165357 7.597204 7.555395 7.514812 7.903343 24 C 8.293578 6.771884 6.533122 6.569728 6.831550 25 C 7.327779 5.581748 5.284434 5.209910 5.523926 26 C 3.187210 2.502791 1.520213 2.534748 3.001528 27 C 3.555854 3.558565 2.529320 3.631781 3.688249 28 C 4.184577 4.691411 3.804238 4.784252 4.697961 29 C 4.495115 5.048623 4.346950 5.135721 5.138530 30 C 4.203076 4.366668 3.844396 4.425732 4.666689 31 C 3.554317 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551897 33 H 1.080665 2.847931 3.525236 4.801866 5.820936 34 H 4.360274 2.662464 1.921359 2.473356 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080587 5.685863 5.840306 4.953290 5.697775 37 H 8.532660 6.468044 6.753795 6.299238 7.052737 38 H 9.994887 8.253506 8.483004 8.258007 8.858137 39 H 8.549768 7.241477 6.880629 7.045291 7.165098 40 H 6.793967 5.116299 4.578755 4.582250 4.736424 41 H 3.860269 3.802171 2.722792 3.875183 3.838266 42 H 5.319202 6.093754 5.431267 6.189509 6.109923 43 H 4.867436 5.049419 4.694512 5.099547 5.380122 44 H 2.728889 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760415 2.481901 3.717278 1.402952 26 C 3.850549 6.217455 5.715872 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420478 7.309296 28 C 6.129235 8.515844 7.875813 11.752683 8.693910 29 C 6.577102 8.976993 8.524247 12.810472 9.495459 30 C 5.864675 8.201586 7.933835 12.642360 9.045035 31 C 4.513856 6.829841 6.574511 11.406908 7.713146 32 H 6.755929 7.922120 7.025834 8.792075 7.098701 33 H 5.677229 7.564804 7.155648 11.189733 8.006912 34 H 2.414118 4.133192 3.109911 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862469 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648546 6.840816 42 H 7.644917 10.048517 9.604234 13.825683 10.568112 43 H 6.509879 8.765169 8.638857 13.542564 9.826034 44 H 3.360270 5.081037 4.953762 9.799818 6.063670 45 H 2.558332 3.871798 3.485468 8.044571 4.414994 46 H 2.756293 4.798088 4.169254 8.518661 5.050780 47 H 2.703064 4.532838 4.421248 9.433386 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968315 9.000096 8.949856 7.850091 6.650121 27 C 8.627751 9.521522 9.269804 8.058639 6.990211 28 C 10.014051 10.905865 10.628789 9.396879 8.355504 29 C 10.780570 11.773512 11.623185 10.445103 9.320357 30 C 10.267465 11.363727 11.377371 10.291976 9.074167 31 C 8.911807 10.034682 10.111073 9.076994 7.824281 32 H 7.857758 8.289002 8.012318 7.262529 6.775615 33 H 9.011312 9.968470 10.027297 9.136160 8.088020 34 H 5.030851 5.921354 5.768619 4.661695 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261491 5.278810 5.290275 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175353 8.952803 8.569355 7.307112 6.342392 42 H 11.859160 12.839657 12.659856 11.461980 10.360769 43 H 11.003044 12.152180 12.248667 11.208363 9.956997 44 H 7.009274 8.164468 8.485028 7.726635 6.497988 45 H 5.333813 6.431471 6.739754 6.042065 4.861273 46 H 6.415248 7.394214 7.256326 6.089868 4.862521 47 H 6.811410 7.960729 8.092713 7.110431 5.798614 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510034 5.415693 6.192598 6.978566 7.052518 33 H 3.027603 3.504096 3.871760 3.856792 3.417809 34 H 3.192660 3.612267 4.998907 5.878783 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101704 36 H 7.271858 8.290301 9.587220 10.018905 9.199185 37 H 8.272501 9.073955 10.447291 11.099692 10.461636 38 H 9.975711 10.540553 11.925866 12.764767 12.310680 39 H 8.076082 8.098265 9.380646 10.521393 10.511076 40 H 5.840839 6.068438 7.411620 8.423084 8.265744 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958906 4.029716 45 H 3.453155 4.465322 5.684105 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491668 5.258170 47 H 4.009353 4.749059 5.679861 6.002817 5.434002 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367513 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980530 4.932079 0.000000 35 H 2.821924 7.100082 4.716076 3.479358 0.000000 36 H 7.828974 8.726823 8.489365 5.173016 5.219205 37 H 9.082143 8.318464 9.186211 5.559777 6.815246 38 H 10.966872 9.037739 10.804998 6.943635 8.936748 39 H 9.374894 7.315600 9.416682 4.961797 8.060793 40 H 7.074124 6.428909 7.512075 2.703584 5.604223 41 H 3.371227 5.059702 4.087944 3.175957 4.531262 42 H 3.392060 7.736270 4.618905 6.934167 6.071241 43 H 2.137743 7.857259 3.943006 6.552919 4.572523 44 H 2.796421 5.163136 2.685932 3.641472 2.566121 45 H 4.096027 4.612437 3.793749 2.552435 3.055009 46 H 4.260371 7.308496 6.156624 2.616858 3.063773 47 H 4.433686 8.528815 6.746335 3.864069 2.517577 48 H 3.080085 7.765530 5.621139 3.718297 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304075 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992854 7.244899 5.378722 42 H 11.087037 12.184219 13.835384 11.496066 9.443886 43 H 9.714277 11.113978 13.068405 11.479267 9.188699 44 H 5.967047 7.011937 8.965514 8.253123 6.074410 45 H 4.770644 5.427628 7.243602 6.627000 4.574450 46 H 5.814310 6.861338 8.425341 6.309381 3.968379 47 H 5.432834 7.012117 8.900825 7.515788 5.117378 48 H 6.732154 8.111852 9.907824 8.018693 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955474 4.508711 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523947 6.455651 6.093239 4.759040 4.400000 47 H 4.917065 6.926138 6.014924 4.912514 4.844432 48 H 3.562904 5.188875 4.586887 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970036097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426001783 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000012 -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 3.55D-15 for 2554. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1358 730. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000207 -0.000003045 -0.000001864 2 9 -0.000000504 -0.000001535 -0.000000995 3 9 0.000002202 0.000002688 0.000001270 4 8 0.000000606 0.000000885 0.000000197 5 7 -0.000002104 0.000000838 0.000000720 6 7 -0.000002075 0.000001306 0.000001308 7 7 -0.000002815 0.000002120 0.000001708 8 7 0.000000314 -0.000000929 -0.000000669 9 7 0.000000059 0.000001890 0.000001153 10 6 -0.000002788 0.000002318 0.000002226 11 6 -0.000002434 0.000001161 0.000001392 12 6 -0.000001409 -0.000000484 0.000000022 13 6 0.000000196 -0.000000082 -0.000000136 14 6 0.000000739 -0.000001318 -0.000000940 15 6 0.000002303 -0.000001025 -0.000001078 16 6 0.000000378 -0.000001686 -0.000001176 17 6 -0.000000426 -0.000002563 -0.000001624 18 6 0.000000042 -0.000001406 -0.000000836 19 6 0.000000142 0.000001317 0.000000864 20 6 0.000000007 -0.000000716 -0.000000410 21 6 -0.000000725 -0.000001089 -0.000000667 22 6 -0.000000570 -0.000000520 -0.000000184 23 6 -0.000000041 0.000000661 0.000000440 24 6 0.000000762 0.000001047 0.000000527 25 6 0.000000742 0.000000355 0.000000095 26 6 0.000000569 0.000000201 0.000000104 27 6 0.000001258 0.000001285 0.000000561 28 6 0.000001313 0.000001672 0.000000881 29 6 0.000001192 0.000000925 0.000000339 30 6 0.000000524 -0.000000172 -0.000000206 31 6 0.000000093 -0.000000442 -0.000000352 32 1 -0.000002976 0.000003055 0.000002510 33 1 -0.000002251 0.000000728 0.000000944 34 1 0.000000577 0.000000381 0.000000271 35 1 0.000000346 -0.000001986 -0.000001325 36 1 -0.000000667 -0.000003196 -0.000001896 37 1 -0.000001319 -0.000001935 -0.000000993 38 1 -0.000001252 -0.000000763 -0.000000253 39 1 0.000001356 0.000001881 0.000000957 40 1 0.000001314 0.000000695 0.000000161 41 1 0.000001464 0.000001873 0.000000933 42 1 0.000001375 0.000001221 0.000000543 43 1 0.000000161 -0.000000751 -0.000000510 44 1 -0.000001826 -0.000001025 -0.000000310 45 1 -0.000001698 -0.000000577 -0.000000035 46 1 0.000002721 -0.000000411 -0.000000797 47 1 0.000002724 -0.000001926 -0.000001763 48 1 0.000002608 -0.000000920 -0.000001108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003196 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000045 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= -2.68D-11 DEPred=-1.08D-11 R= 2.49D+00 Trust test= 2.49D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.50370085D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976484D-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 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 -0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 -0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 -0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 -0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 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D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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=-6.334379D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983395 6.705351 2 9 0 -2.015820 10.796386 2.824369 3 9 0 2.461922 9.478501 0.052751 4 8 0 1.049063 8.394233 4.505522 5 7 0 1.083580 11.158344 5.096596 6 7 0 2.107078 10.873412 5.928115 7 7 0 2.704417 12.485609 4.456995 8 7 0 -0.529294 7.361545 6.476197 9 7 0 3.815242 4.266421 11.913516 10 6 0 3.051366 11.696199 5.506312 11 6 0 1.457775 12.111899 4.225239 12 6 0 -0.144641 10.403713 5.144058 13 6 0 -0.084434 9.167517 4.203926 14 6 0 -1.387740 8.321466 4.371864 15 6 0 -1.376295 7.099204 3.446652 16 6 0 -1.519538 7.873710 5.799365 17 6 0 -2.201484 7.296356 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016498 4.738410 11.211702 20 6 0 0.111993 6.451373 8.664039 21 6 0 -0.089770 6.418186 10.052230 22 6 0 0.857432 5.854172 10.892030 23 6 0 2.034938 5.317648 10.349718 24 6 0 2.252405 5.352664 8.964997 25 6 0 1.295648 5.915975 8.134337 26 6 0 0.061841 9.644872 2.768035 27 6 0 1.202558 9.324516 2.032185 28 6 0 1.349020 9.801979 0.737676 29 6 0 0.392156 10.601097 0.127937 30 6 0 -0.751291 10.927086 0.851524 31 6 0 -0.895472 10.448475 2.144773 32 1 0 4.023668 11.731612 5.978898 33 1 0 0.798725 12.498506 3.461024 34 1 0 0.851651 7.943409 5.351502 35 1 0 -2.242822 8.955943 4.124739 36 1 0 -2.739596 7.103871 8.978927 37 1 0 -0.985771 6.852620 10.484252 38 1 0 0.697627 5.833815 11.965116 39 1 0 3.164658 4.936630 8.549745 40 1 0 1.455234 5.938315 7.061679 41 1 0 1.971927 8.707472 2.479592 42 1 0 0.541106 10.957480 -0.885612 43 1 0 -1.532113 11.548535 0.425907 44 1 0 -0.974365 11.057405 4.872956 45 1 0 -0.277738 10.078345 6.177003 46 1 0 -0.497667 6.482882 3.650289 47 1 0 -2.273074 6.493706 3.600655 48 1 0 -1.346256 7.412244 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413710 3.860092 5.492000 2.826812 0.000000 6 N 5.915556 5.161149 6.049099 3.047867 1.349132 7 N 7.603647 5.272531 5.338434 4.413832 2.190396 8 N 2.553814 5.229124 7.395238 2.727859 4.349752 9 N 9.344982 12.619600 13.025936 8.920142 10.071294 10 C 7.196432 5.803349 5.916668 3.989208 2.080706 11 C 6.559589 3.969745 5.035152 3.750553 1.344824 12 C 4.052610 3.006070 5.794100 2.422946 1.442306 13 C 4.016748 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744746 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199872 7.172932 2.922787 4.249579 17 C 1.715008 6.301591 9.520812 4.941143 5.873331 18 C 2.541795 6.309951 8.755333 4.027015 5.291365 19 C 8.184294 11.505244 12.136647 7.887248 9.074483 20 C 3.980050 7.583434 9.425495 4.684663 5.985500 21 C 4.700578 8.667195 10.764118 5.997305 6.957309 22 C 6.075185 9.887781 11.541236 6.875762 7.859544 23 C 6.759742 10.151654 11.114070 6.677720 7.912907 24 C 6.290350 9.249820 9.823165 5.530469 7.073655 25 C 4.973047 7.935993 8.908638 4.401234 6.062613 26 C 5.254619 2.376096 3.627787 2.357450 2.959180 27 C 6.423533 3.626557 2.351142 2.646958 3.573191 28 C 7.602386 4.082313 1.346221 4.033410 4.572786 29 C 7.848042 3.620391 2.355802 4.946214 5.047392 30 C 6.926010 2.346963 3.614024 4.796700 4.630429 31 C 5.593399 1.355755 4.073021 3.684327 3.624061 32 H 7.990447 6.877581 6.529531 4.707144 3.122693 33 H 6.731191 3.350255 4.847987 4.242488 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233353 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213675 10.600532 6.002526 6.791754 37 H 4.426989 8.676871 11.295931 6.500948 7.200577 38 H 6.776864 10.749100 12.581769 7.894605 8.699203 39 H 7.115726 9.692987 9.660297 5.725949 7.413827 40 H 4.911152 7.321466 7.916528 3.567975 5.590025 41 H 6.561847 4.514926 2.593094 2.248153 3.693866 42 H 8.886862 4.508634 2.599507 5.991042 6.010111 43 H 7.367733 2.559750 4.514045 5.766746 5.367443 44 H 4.110070 2.312892 6.126613 3.364782 2.072521 45 H 3.472008 3.844043 6.735876 2.718545 2.046183 46 H 4.221931 4.646853 5.538519 2.603279 5.143159 47 H 3.518576 4.379709 6.626977 3.932860 5.938334 48 H 4.645938 3.475777 4.927483 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425388 6.386712 0.000000 9 N 9.077179 11.152968 7.617035 0.000000 10 C 1.321581 1.358163 5.705350 9.840598 0.000000 11 C 2.203459 1.321926 5.619708 11.234713 2.086501 12 C 2.430144 3.594924 3.343253 9.958544 3.466440 13 C 3.268889 4.341829 2.936435 9.933075 4.233638 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704050 6.832742 3.156640 10.327850 6.706619 16 C 4.708198 6.396355 1.304223 8.880048 5.965774 17 C 5.992452 7.999198 2.304994 7.760226 7.312932 18 C 5.202795 7.317347 1.376159 6.856218 6.506625 19 C 8.147490 10.283120 6.471359 1.163318 8.997973 20 C 5.569567 7.799480 2.454855 5.389543 6.791123 21 C 6.456277 8.713654 3.724395 4.831521 7.641304 22 C 7.169019 9.423215 4.867726 3.508992 8.243093 23 C 7.100866 9.303336 5.075132 2.592301 8.073266 24 C 6.302574 8.450166 4.238818 3.509436 7.269201 25 C 5.486530 7.659476 2.858236 4.832346 6.587871 26 C 3.959598 4.231500 4.394711 11.254136 4.543497 27 C 4.288998 4.257675 5.157695 11.403997 4.594837 28 C 5.353810 4.782501 6.512635 12.713145 5.406102 29 C 6.054517 5.257251 7.186388 13.811064 6.098980 30 C 5.826228 5.231667 6.663281 13.696180 6.059603 31 C 4.848665 4.738722 5.331459 12.483467 5.332381 32 H 2.100572 2.150610 6.330422 9.538984 1.081648 33 H 3.230984 2.150299 6.102727 12.178309 3.146632 34 H 3.239367 4.986428 1.873636 8.084747 4.352717 35 H 5.084337 6.086388 3.317777 10.925054 6.119328 36 H 6.856175 8.890908 3.348953 7.721970 8.166013 37 H 6.818421 9.037471 4.065941 5.637459 8.033593 38 H 7.989335 10.229636 5.828167 3.489829 9.034588 39 H 6.575469 8.599390 4.881095 3.491045 7.413979 40 H 5.105395 7.156249 2.511320 5.648467 6.174142 41 H 4.074540 4.326776 4.903109 10.588657 4.388475 42 H 6.991867 5.963099 8.262732 14.809048 6.906794 43 H 6.631274 5.922498 7.425803 14.614669 6.844020 44 H 3.262285 3.968152 4.053128 10.891615 4.125010 45 H 2.526148 4.200786 2.744777 9.134469 3.761677 46 H 5.590165 6.851048 2.959528 9.580960 6.574126 47 H 6.616995 7.836559 3.473134 10.541918 7.684213 48 H 6.029469 6.810229 4.157806 11.271594 6.880554 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413363 2.953080 2.505770 1.501871 2.481056 17 C 7.162048 4.732497 4.781466 3.914705 4.691984 18 C 6.617674 4.331327 4.226763 3.662040 4.345549 19 C 10.276605 8.882835 8.851084 8.889262 9.228541 20 C 7.318171 5.298785 5.225766 4.916219 5.464047 21 C 8.292592 6.322784 6.462314 6.129744 6.764066 22 C 9.163278 7.398761 7.523038 7.323995 7.872311 23 C 9.165381 7.597205 7.555395 7.514811 7.903339 24 C 8.293612 6.771891 6.533125 6.569727 6.831544 25 C 7.327810 5.581756 5.284438 5.209910 5.523921 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555858 3.558562 2.529320 3.631784 3.688254 28 C 4.184574 4.691408 3.804238 4.784255 4.697966 29 C 4.495103 5.048621 4.346950 5.135724 5.138535 30 C 4.203059 4.366668 3.844397 4.425734 4.666691 31 C 3.554305 3.092161 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157675 6.595073 7.551892 33 H 1.080665 2.847929 3.525247 4.801867 5.820944 34 H 4.360294 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745435 2.170178 1.093068 2.158276 36 H 8.080582 5.685857 5.840304 4.953290 5.697778 37 H 8.532653 6.468032 6.753788 6.299236 7.052739 38 H 9.994892 8.253498 8.482998 8.258005 8.858137 39 H 8.549812 7.241488 6.880635 7.045291 7.165091 40 H 6.794008 5.116313 4.578764 4.582250 4.736416 41 H 3.860280 3.802167 2.722791 3.875185 3.838270 42 H 5.319188 6.093753 5.431267 6.189513 6.109929 43 H 4.867416 5.049420 4.694513 5.099549 5.380123 44 H 2.728882 1.090528 2.193458 2.811999 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986665 4.210569 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769032 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202886 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752678 8.693908 29 C 6.577105 8.976994 8.524248 12.810469 9.495459 30 C 5.864678 8.201587 7.933836 12.642359 9.045035 31 C 4.513858 6.829841 6.574512 11.406908 7.713147 32 H 6.755943 7.922145 7.025864 8.792127 7.098740 33 H 5.677228 7.564793 7.155650 11.189755 8.006921 34 H 2.414120 4.133192 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611604 2.942187 37 H 4.824489 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409026 39 H 6.175169 5.882377 4.631258 2.673436 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110836 6.237090 9.648540 6.840813 42 H 7.644920 10.048519 9.604235 13.825679 10.568111 43 H 6.509881 8.765170 8.638859 13.542564 9.826035 44 H 3.360262 5.081024 4.953753 9.799816 6.063664 45 H 2.558337 3.871796 3.485468 8.044569 4.414993 46 H 2.756293 4.798092 4.169254 8.518656 5.050779 47 H 2.703064 4.532843 4.421249 9.433380 5.597159 48 H 3.435157 5.726938 5.397136 10.189865 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968311 9.000092 8.949855 7.850093 6.650124 27 C 8.627745 9.521515 9.269801 8.058640 6.990213 28 C 10.014045 10.905858 10.628785 9.396879 8.355506 29 C 10.780565 11.773507 11.623183 10.445105 9.320360 30 C 10.267463 11.363724 11.377371 10.291979 9.074170 31 C 8.911804 10.034679 10.111074 9.076997 7.824285 32 H 7.857793 8.289042 8.012369 7.262585 6.775665 33 H 9.011311 9.968474 10.027315 9.136190 8.088047 34 H 5.030847 5.921351 5.768618 4.661697 3.471569 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290273 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175345 8.952795 8.569350 7.307112 6.342393 42 H 11.859156 12.839652 12.659853 11.461981 10.360772 43 H 11.003042 12.152178 12.248667 11.208366 9.957001 44 H 7.009261 8.164458 8.485024 7.726637 6.497990 45 H 5.333805 6.431464 6.739752 6.042069 4.861278 46 H 6.415248 7.394212 7.256322 6.089862 4.862515 47 H 6.811412 7.960730 8.092709 7.110423 5.798606 48 H 7.818390 8.910808 8.889412 7.764959 6.488749 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510009 5.415655 6.192547 6.978516 7.052479 33 H 3.027617 3.504123 3.871784 3.856803 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008922 5.062022 4.101708 36 H 7.271857 8.290300 9.587220 10.018907 9.199186 37 H 8.272494 9.073946 10.447283 11.099686 10.461630 38 H 9.975704 10.540544 11.925857 12.764760 12.310675 39 H 8.076087 8.098269 9.380649 10.521397 10.511081 40 H 5.840847 6.068444 7.411626 8.423090 8.265750 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906603 4.958912 4.029722 45 H 3.453155 4.465317 5.684101 6.108456 5.413442 46 H 3.330105 3.685636 4.786437 5.491671 5.258172 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665144 3.207546 3.967098 4.283928 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367487 0.000000 33 H 2.967397 4.162700 0.000000 34 H 4.428420 4.980542 4.932101 0.000000 35 H 2.821926 7.100080 4.716066 3.479359 0.000000 36 H 7.828974 8.726849 8.489350 5.173015 5.219205 37 H 9.082138 8.318489 9.186196 5.559771 6.815244 38 H 10.966868 9.037774 10.804995 6.943630 8.936747 39 H 9.374900 7.315663 9.416724 4.961802 8.060794 40 H 7.074131 6.428963 7.512113 2.703594 5.604224 41 H 3.371227 5.059665 4.087977 3.175954 4.531265 42 H 3.392061 7.736214 4.618915 6.934166 6.071245 43 H 2.137743 7.857222 3.942993 6.552919 4.572526 44 H 2.796426 5.163138 2.685922 3.641471 2.566116 45 H 4.096031 4.612443 3.793745 2.552435 3.055017 46 H 4.260371 7.308492 6.156638 2.616854 3.063772 47 H 4.433687 8.528814 6.746338 3.864067 2.517577 48 H 3.080086 7.765517 5.621147 3.718295 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324872 0.000000 38 H 4.727036 2.462672 0.000000 39 H 6.304073 4.963808 4.307660 0.000000 40 H 4.757201 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732871 9.992843 7.244902 5.378729 42 H 11.087039 12.184212 13.835377 11.496069 9.443891 43 H 9.714279 11.113974 13.068402 11.479272 9.188704 44 H 5.967032 7.011918 8.965500 8.253131 6.074418 45 H 4.770641 5.427615 7.243592 6.627007 4.574461 46 H 5.814314 6.861340 8.425340 6.309373 3.968370 47 H 5.432840 7.012123 8.900827 7.515777 5.117366 48 H 6.732158 8.111853 9.907823 8.018686 5.635096 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955480 4.508718 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523951 6.455655 6.093239 4.759035 4.400001 47 H 4.917070 6.926145 6.014927 4.912509 4.844438 48 H 3.562910 5.188882 4.586888 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970143171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426108586 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000008 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2725 2590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2581 479. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000237 -0.000003017 -0.000001936 2 9 -0.000000477 -0.000001573 -0.000000814 3 9 0.000002081 0.000002698 0.000001342 4 8 0.000000638 0.000000664 0.000000508 5 7 -0.000001967 0.000000657 0.000000868 6 7 -0.000002326 0.000001534 0.000001398 7 7 -0.000002890 0.000002273 0.000001998 8 7 0.000000503 -0.000000859 -0.000000660 9 7 0.000000159 0.000001855 0.000001242 10 6 -0.000002687 0.000002161 0.000001970 11 6 -0.000002299 0.000001120 0.000001087 12 6 -0.000001437 -0.000000274 0.000000072 13 6 0.000000110 -0.000000195 -0.000000112 14 6 0.000000774 -0.000001242 -0.000000990 15 6 0.000002306 -0.000001173 -0.000001226 16 6 0.000000375 -0.000001585 -0.000001071 17 6 -0.000000350 -0.000002587 -0.000001544 18 6 -0.000000007 -0.000001429 -0.000000993 19 6 -0.000000152 0.000001435 0.000000640 20 6 0.000000016 -0.000000720 -0.000000505 21 6 -0.000000694 -0.000001153 -0.000000468 22 6 -0.000000650 -0.000000476 -0.000000178 23 6 0.000000184 0.000000580 0.000000423 24 6 0.000000785 0.000001041 0.000000642 25 6 0.000000814 0.000000360 0.000000092 26 6 0.000000447 0.000000233 -0.000000004 27 6 0.000001133 0.000001318 0.000000629 28 6 0.000001604 0.000001619 0.000000681 29 6 0.000001101 0.000000935 0.000000393 30 6 0.000000430 -0.000000144 -0.000000186 31 6 0.000000244 -0.000000544 -0.000000342 32 1 -0.000003002 0.000003046 0.000002555 33 1 -0.000002278 0.000000707 0.000000894 34 1 0.000000542 0.000000508 0.000000122 35 1 0.000000369 -0.000001945 -0.000001336 36 1 -0.000000743 -0.000003185 -0.000001905 37 1 -0.000001332 -0.000001959 -0.000000998 38 1 -0.000001279 -0.000000771 -0.000000272 39 1 0.000001343 0.000001912 0.000000930 40 1 0.000001321 0.000000688 0.000000185 41 1 0.000001465 0.000001886 0.000000908 42 1 0.000001396 0.000001225 0.000000496 43 1 0.000000183 -0.000000746 -0.000000515 44 1 -0.000001840 -0.000000995 -0.000000286 45 1 -0.000001717 -0.000000677 -0.000000111 46 1 0.000002705 -0.000000403 -0.000000787 47 1 0.000002734 -0.000001886 -0.000001747 48 1 0.000002603 -0.000000918 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003185 RMS 0.000001353 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 0.000000045 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= 3.59D-11 DEPred=-6.33D-12 R=-5.67D+00 Trust test=-5.67D+00 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.99748760D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976504D-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 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 -0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -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 0.000019 0.000004 NO Predicted change in Energy=-9.164784D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995621 7.983387 6.705346 2 9 0 -2.015820 10.796393 2.824373 3 9 0 2.461903 9.478488 0.052735 4 8 0 1.049062 8.394236 4.505519 5 7 0 1.083587 11.158337 5.096602 6 7 0 2.107066 10.873410 5.928146 7 7 0 2.704447 12.485582 4.457016 8 7 0 -0.529292 7.361553 6.476196 9 7 0 3.815248 4.266437 11.913517 10 6 0 3.051369 11.696183 5.506350 11 6 0 1.457806 12.111877 4.225239 12 6 0 -0.144641 10.403717 5.144054 13 6 0 -0.084436 9.167520 4.203923 14 6 0 -1.387741 8.321470 4.371862 15 6 0 -1.376299 7.099208 3.446650 16 6 0 -1.519537 7.873714 5.799364 17 6 0 -2.201485 7.296349 8.061288 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016503 4.738423 11.211702 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089777 6.418173 10.052226 22 6 0 0.857426 5.854162 10.892027 23 6 0 2.034943 5.317658 10.349718 24 6 0 2.252419 5.352692 8.964999 25 6 0 1.295661 5.915999 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202549 9.324512 2.032175 28 6 0 1.349006 9.801971 0.737664 29 6 0 0.392142 10.601092 0.127929 30 6 0 -0.751300 10.927087 0.851521 31 6 0 -0.895476 10.448479 2.144772 32 1 0 4.023662 11.731596 5.978955 33 1 0 0.798775 12.498478 3.461005 34 1 0 0.851650 7.943416 5.351500 35 1 0 -2.242823 8.955949 4.124739 36 1 0 -2.739599 7.103858 8.978920 37 1 0 -0.985786 6.852590 10.484247 38 1 0 0.697614 5.833791 11.965111 39 1 0 3.164680 4.936674 8.549748 40 1 0 1.455254 5.938351 7.061681 41 1 0 1.971918 8.707466 2.479580 42 1 0 0.541088 10.957472 -0.885621 43 1 0 -1.532123 11.548537 0.425906 44 1 0 -0.974358 11.057416 4.872947 45 1 0 -0.277748 10.078350 6.176998 46 1 0 -0.497673 6.482885 3.650286 47 1 0 -2.273080 6.493712 3.600655 48 1 0 -1.346262 7.412248 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622499 4.241475 4.795728 0.000000 5 N 5.413714 3.860098 5.492017 2.826805 0.000000 6 N 5.915546 5.161156 6.049147 3.047875 1.349132 7 N 7.603652 5.272552 5.338458 4.413815 2.190396 8 N 2.553814 5.229121 7.395236 2.727857 4.349739 9 N 9.344982 12.619597 13.025943 8.920143 10.071275 10 C 7.196425 5.803364 5.916719 3.989204 2.080706 11 C 6.559602 3.969762 5.035151 3.750531 1.344824 12 C 4.052619 3.006065 5.794105 2.422946 1.442306 13 C 4.016751 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900281 2.441551 3.831518 15 C 3.744740 3.803339 5.649020 2.946299 5.024929 16 C 1.735412 4.199871 7.172929 2.922786 4.249574 17 C 1.715008 6.301592 9.520811 4.941144 5.873331 18 C 2.541795 6.309950 8.755333 4.027016 5.291357 19 C 8.184294 11.505241 12.136653 7.887248 9.074464 20 C 3.980050 7.583432 9.425497 4.684663 5.985487 21 C 4.700577 8.667198 10.764127 5.997311 6.957309 22 C 6.075184 9.887782 11.541245 6.875768 7.859540 23 C 6.759743 10.151651 11.114075 6.677720 7.912890 24 C 6.290351 9.249813 9.823163 5.530463 7.073626 25 C 4.973048 7.935986 8.908634 4.401227 6.062584 26 C 5.254620 2.376095 3.627787 2.357451 2.959188 27 C 6.423533 3.626557 2.351142 2.646961 3.573203 28 C 7.602385 4.082314 1.346221 4.033412 4.572802 29 C 7.848040 3.620392 2.355802 4.946215 5.047408 30 C 6.926010 2.346963 3.614025 4.796701 4.630443 31 C 5.593400 1.355755 4.073021 3.684327 3.624072 32 H 7.990434 6.877597 6.529600 4.707146 3.122692 33 H 6.731214 3.350275 4.847952 4.242458 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233340 35 H 2.858691 2.264888 6.244094 3.361105 4.106098 36 H 2.451174 7.213676 10.600532 6.002528 6.791755 37 H 4.426988 8.676878 11.295944 6.500959 7.200589 38 H 6.776863 10.749104 12.581782 7.894613 8.699206 39 H 7.115728 9.692977 9.660290 5.725938 7.413788 40 H 4.911154 7.321456 7.916517 3.567959 5.589984 41 H 6.561847 4.514926 2.593094 2.248156 3.693874 42 H 8.886860 4.508634 2.599507 5.991044 6.010129 43 H 7.367733 2.559751 4.514045 5.766747 5.367457 44 H 4.110090 2.312884 6.126610 3.364782 2.072522 45 H 3.472010 3.844032 6.735883 2.718548 2.046182 46 H 4.221924 4.646854 5.538510 2.603282 5.143157 47 H 3.518566 4.379710 6.626967 3.932861 5.938333 48 H 4.645932 3.475780 4.927472 3.337082 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425368 6.386691 0.000000 9 N 9.077150 11.152921 7.617035 0.000000 10 C 1.321581 1.358163 5.705327 9.840550 0.000000 11 C 2.203459 1.321926 5.619693 11.234682 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268897 4.341826 2.936433 9.933076 4.233642 14 C 4.598706 5.838928 2.467103 10.019528 5.690470 15 C 5.704056 6.832741 3.156643 10.327855 6.706623 16 C 4.708186 6.396348 1.304223 8.880048 5.965762 17 C 5.992435 7.999193 2.304994 7.760226 7.312915 18 C 5.202774 7.317329 1.376160 6.856218 6.506600 19 C 8.147460 10.283075 6.471359 1.163318 8.997927 20 C 5.569541 7.799453 2.454855 5.389542 6.791090 21 C 6.456260 8.713640 3.724396 4.831520 7.641282 22 C 7.169000 9.423194 4.867728 3.508991 8.243065 23 C 7.100836 9.303295 5.075133 2.592300 8.073222 24 C 6.302534 8.450111 4.238818 3.509436 7.269145 25 C 5.486491 7.659425 2.858236 4.832346 6.587819 26 C 3.959621 4.231512 4.394710 11.254137 4.543520 27 C 4.289035 4.257689 5.157693 11.404001 4.594872 28 C 5.353852 4.782527 6.512633 12.713150 5.406148 29 C 6.054555 5.257285 7.186386 13.811068 6.099026 30 C 5.826256 5.231701 6.663279 13.696181 6.059640 31 C 4.848685 4.738746 5.331457 12.483467 5.332407 32 H 2.100572 2.150610 6.330395 9.538923 1.081648 33 H 3.230984 2.150299 6.102716 12.178283 3.146632 34 H 3.239361 4.986405 1.873634 8.084748 4.352701 35 H 5.084336 6.086394 3.317776 10.925054 6.119330 36 H 6.856158 8.890905 3.348953 7.721971 8.165997 37 H 6.818415 9.037474 4.065944 5.637458 8.033584 38 H 7.989322 10.229624 5.828168 3.489828 9.034567 39 H 6.575423 8.599319 4.881094 3.491046 7.413911 40 H 5.105347 7.156186 2.511318 5.648467 6.174081 41 H 4.074579 4.326779 4.903108 10.588663 4.388506 42 H 6.991908 5.963138 8.262730 14.809052 6.906844 43 H 6.631299 5.922535 7.425801 14.614669 6.844056 44 H 3.262281 3.968156 4.053134 10.891618 4.125010 45 H 2.526140 4.200784 2.744773 9.134473 3.761671 46 H 5.590172 6.851040 2.959532 9.580967 6.574127 47 H 6.616997 7.836557 3.473137 10.541924 7.684213 48 H 6.029482 6.810233 4.157808 11.271599 6.880565 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162052 4.732505 4.781469 3.914705 4.691980 18 C 6.617666 4.331330 4.226764 3.662041 4.345549 19 C 10.276576 8.882834 8.851084 8.889263 9.228546 20 C 7.318155 5.298787 5.225767 4.916220 5.464049 21 C 8.292591 6.322795 6.462321 6.129746 6.764066 22 C 9.163270 7.398769 7.523043 7.323997 7.872312 23 C 9.165355 7.597205 7.555395 7.514812 7.903343 24 C 8.293571 6.771882 6.533120 6.569728 6.831551 25 C 7.327772 5.581746 5.284432 5.209910 5.523927 26 C 3.187209 2.502791 1.520213 2.534748 3.001527 27 C 3.555853 3.558566 2.529321 3.631781 3.688248 28 C 4.184576 4.691412 3.804238 4.784252 4.697959 29 C 4.495115 5.048623 4.346950 5.135721 5.138529 30 C 4.203077 4.366668 3.844396 4.425731 4.666688 31 C 3.554318 3.092159 2.557097 3.118721 3.625422 32 H 3.131093 4.453658 5.157682 6.595073 7.551898 33 H 1.080665 2.847931 3.525233 4.801865 5.820934 34 H 4.360271 2.662464 1.921359 2.473356 3.050393 35 H 4.864632 2.745433 2.170177 1.093068 2.158276 36 H 8.080590 5.685866 5.840307 4.953290 5.697773 37 H 8.532668 6.468052 6.753799 6.299239 7.052736 38 H 9.994893 8.253511 8.483007 8.258007 8.858137 39 H 8.549756 7.241473 6.880626 7.045290 7.165100 40 H 6.793956 5.116293 4.578751 4.582249 4.736426 41 H 3.860266 3.802172 2.722792 3.875182 3.838264 42 H 5.319203 6.093755 5.431267 6.189509 6.109922 43 H 4.867439 5.049419 4.694512 5.099547 5.380121 44 H 2.728890 1.090528 2.193459 2.812005 4.226498 45 H 3.310097 1.091126 2.181744 2.752676 4.187708 46 H 5.986653 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716842 1.403169 22 C 5.971915 4.410206 3.771789 2.451260 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451290 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715873 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420477 7.309295 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577102 8.976993 8.524247 12.810471 9.495459 30 C 5.864676 8.201588 7.933836 12.642360 9.045035 31 C 4.513857 6.829842 6.574512 11.406907 7.713147 32 H 6.755928 7.922119 7.025832 8.792069 7.098698 33 H 5.677229 7.564807 7.155649 11.189731 8.006912 34 H 2.414118 4.133192 3.109912 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648545 6.840816 42 H 7.644917 10.048518 9.604234 13.825682 10.568112 43 H 6.509879 8.765170 8.638858 13.542564 9.826035 44 H 3.360271 5.081042 4.953764 9.799819 6.063672 45 H 2.558333 3.871801 3.485470 8.044572 4.414996 46 H 2.756293 4.798087 4.169254 8.518662 5.050781 47 H 2.703063 4.532836 4.421248 9.433386 5.597161 48 H 3.435157 5.726934 5.397136 10.189870 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968318 9.000098 8.949856 7.850089 6.650119 27 C 8.627753 9.521523 9.269804 8.058637 6.990209 28 C 10.014053 10.905866 10.628788 9.396876 8.355502 29 C 10.780572 11.773514 11.623185 10.445101 9.320355 30 C 10.267468 11.363729 11.377371 10.291975 9.074165 31 C 8.911809 10.034684 10.111073 9.076992 7.824280 32 H 7.857759 8.289002 8.012313 7.262519 6.775605 33 H 9.011317 9.968473 10.027295 9.136153 8.088014 34 H 5.030852 5.921355 5.768619 4.661693 3.471563 35 H 6.797869 8.064044 8.383722 7.524546 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391005 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175354 8.952804 8.569354 7.307110 6.342389 42 H 11.859162 12.839659 12.659855 11.461978 10.360767 43 H 11.003047 12.152182 12.248667 11.208361 9.956996 44 H 7.009279 8.164472 8.485029 7.726633 6.497986 45 H 5.333818 6.431475 6.739756 6.042064 4.861271 46 H 6.415248 7.394214 7.256327 6.089870 4.862523 47 H 6.811408 7.960728 8.092713 7.110433 5.798615 48 H 7.818390 8.910809 8.889417 7.764965 6.488755 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510037 5.415699 6.192605 6.978573 7.052523 33 H 3.027599 3.504090 3.871755 3.856789 3.417808 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271859 8.290301 9.587220 10.018906 9.199186 37 H 8.272505 9.073958 10.447295 11.099696 10.461640 38 H 9.975713 10.540555 11.925868 12.764770 12.310683 39 H 8.076078 8.098261 9.380642 10.521389 10.511073 40 H 5.840835 6.068433 7.411615 8.423080 8.265740 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958906 4.029716 45 H 3.453155 4.465323 5.684106 6.108457 5.413438 46 H 3.330104 3.685631 4.786431 5.491666 5.258169 47 H 4.009353 4.749058 5.679859 6.002816 5.434001 48 H 2.665141 3.207539 3.967089 4.283920 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367517 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428419 4.980529 4.932075 0.000000 35 H 2.821924 7.100082 4.716076 3.479358 0.000000 36 H 7.828975 8.726823 8.489370 5.173016 5.219205 37 H 9.082148 8.318468 9.186220 5.559780 6.815247 38 H 10.966875 9.037741 10.805004 6.943637 8.936749 39 H 9.374891 7.315586 9.416671 4.961793 8.060792 40 H 7.074121 6.428896 7.512064 2.703579 5.604222 41 H 3.371227 5.059708 4.087938 3.175956 4.531262 42 H 3.392060 7.736278 4.618903 6.934167 6.071241 43 H 2.137743 7.857264 3.943006 6.552919 4.572524 44 H 2.796420 5.163136 2.685934 3.641472 2.566122 45 H 4.096026 4.612436 3.793750 2.552436 3.055008 46 H 4.260370 7.308497 6.156619 2.616859 3.063773 47 H 4.433685 8.528815 6.746333 3.864069 2.517577 48 H 3.080084 7.765533 5.621136 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304077 4.963808 4.307660 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732884 9.992856 7.244894 5.378716 42 H 11.087038 12.184223 13.835387 11.496062 9.443881 43 H 9.714279 11.113983 13.068409 11.479264 9.188695 44 H 5.967052 7.011945 8.965520 8.253120 6.074405 45 H 4.770647 5.427636 7.243608 6.626996 4.574445 46 H 5.814308 6.861338 8.425340 6.309384 3.968382 47 H 5.432831 7.012114 8.900823 7.515791 5.117382 48 H 6.732153 8.111851 9.907823 8.018694 5.635105 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955474 4.508711 0.000000 45 H 4.539958 7.164073 6.067122 1.773242 0.000000 46 H 3.523945 6.455649 6.093237 4.759040 4.400001 47 H 4.917064 6.926137 6.014924 4.912515 4.844432 48 H 3.562903 5.188874 4.586885 4.420659 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969574271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425540005 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000012 -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 3.89D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2255 855. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2252 852. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000193 -0.000003051 -0.000001854 2 9 -0.000000496 -0.000001544 -0.000000996 3 9 0.000002198 0.000002691 0.000001273 4 8 0.000000611 0.000000882 0.000000192 5 7 -0.000002187 0.000000724 0.000000792 6 7 -0.000002083 0.000001327 0.000001291 7 7 -0.000002706 0.000002065 0.000001852 8 7 0.000000354 -0.000000937 -0.000000675 9 7 0.000000046 0.000001900 0.000001141 10 6 -0.000002774 0.000002416 0.000002093 11 6 -0.000002399 0.000001195 0.000001378 12 6 -0.000001411 -0.000000474 0.000000019 13 6 0.000000218 -0.000000077 -0.000000121 14 6 0.000000736 -0.000001335 -0.000000937 15 6 0.000002302 -0.000001032 -0.000001081 16 6 0.000000347 -0.000001671 -0.000001166 17 6 -0.000000439 -0.000002555 -0.000001640 18 6 0.000000019 -0.000001407 -0.000000825 19 6 0.000000248 0.000001252 0.000000958 20 6 0.000000010 -0.000000718 -0.000000391 21 6 -0.000000753 -0.000001074 -0.000000683 22 6 -0.000000652 -0.000000479 -0.000000165 23 6 -0.000000048 0.000000666 0.000000426 24 6 0.000000768 0.000001052 0.000000439 25 6 0.000000739 0.000000359 0.000000071 26 6 0.000000557 0.000000206 0.000000090 27 6 0.000001266 0.000001283 0.000000557 28 6 0.000001337 0.000001662 0.000000882 29 6 0.000001175 0.000000933 0.000000343 30 6 0.000000526 -0.000000175 -0.000000205 31 6 0.000000078 -0.000000432 -0.000000347 32 1 -0.000003007 0.000003043 0.000002502 33 1 -0.000002299 0.000000745 0.000000903 34 1 0.000000566 0.000000381 0.000000276 35 1 0.000000345 -0.000001979 -0.000001328 36 1 -0.000000657 -0.000003195 -0.000001901 37 1 -0.000001306 -0.000001938 -0.000000998 38 1 -0.000001251 -0.000000763 -0.000000231 39 1 0.000001367 0.000001872 0.000000955 40 1 0.000001311 0.000000693 0.000000170 41 1 0.000001462 0.000001874 0.000000935 42 1 0.000001377 0.000001223 0.000000537 43 1 0.000000162 -0.000000752 -0.000000509 44 1 -0.000001825 -0.000001024 -0.000000314 45 1 -0.000001696 -0.000000578 -0.000000035 46 1 0.000002722 -0.000000412 -0.000000796 47 1 0.000002727 -0.000001925 -0.000001764 48 1 0.000002608 -0.000000919 -0.000001110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003195 RMS 0.000001352 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 0.000000044 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= -4.55D-13 DEPred=-9.16D-12 R= 4.96D-02 Trust test= 4.96D-02 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-2.75910740D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976482D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 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2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 0.00000 0.00000 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0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.865907D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995619 7.983393 6.705351 2 9 0 -2.015820 10.796386 2.824369 3 9 0 2.461921 9.478500 0.052750 4 8 0 1.049063 8.394233 4.505522 5 7 0 1.083581 11.158343 5.096596 6 7 0 2.107077 10.873411 5.928117 7 7 0 2.704420 12.485606 4.456996 8 7 0 -0.529294 7.361546 6.476197 9 7 0 3.815243 4.266423 11.913516 10 6 0 3.051367 11.696197 5.506314 11 6 0 1.457778 12.111897 4.225239 12 6 0 -0.144641 10.403713 5.144057 13 6 0 -0.084435 9.167517 4.203926 14 6 0 -1.387741 8.321466 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201484 7.296355 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738412 11.211702 20 6 0 0.111993 6.451373 8.664039 21 6 0 -0.089771 6.418183 10.052229 22 6 0 0.857431 5.854170 10.892029 23 6 0 2.034939 5.317649 10.349718 24 6 0 2.252407 5.352668 8.964998 25 6 0 1.295650 5.915979 8.134337 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202558 9.324516 2.032184 28 6 0 1.349019 9.801978 0.737675 29 6 0 0.392156 10.601096 0.127937 30 6 0 -0.751291 10.927086 0.851523 31 6 0 -0.895472 10.448476 2.144773 32 1 0 4.023668 11.731609 5.978901 33 1 0 0.798730 12.498504 3.461023 34 1 0 0.851650 7.943410 5.351502 35 1 0 -2.242823 8.955944 4.124739 36 1 0 -2.739596 7.103869 8.978926 37 1 0 -0.985773 6.852615 10.484251 38 1 0 0.697625 5.833811 11.965115 39 1 0 3.164661 4.936637 8.549745 40 1 0 1.455237 5.938320 7.061679 41 1 0 1.971926 8.707471 2.479591 42 1 0 0.541105 10.957480 -0.885612 43 1 0 -1.532114 11.548535 0.425906 44 1 0 -0.974364 11.057406 4.872955 45 1 0 -0.277739 10.078346 6.177003 46 1 0 -0.497668 6.482883 3.650289 47 1 0 -2.273075 6.493707 3.600655 48 1 0 -1.346257 7.412244 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892336 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413711 3.860093 5.492001 2.826812 0.000000 6 N 5.915556 5.161150 6.049101 3.047867 1.349132 7 N 7.603648 5.272533 5.338434 4.413831 2.190396 8 N 2.553814 5.229124 7.395237 2.727859 4.349751 9 N 9.344982 12.619600 13.025935 8.920142 10.071292 10 C 7.196432 5.803350 5.916670 3.989207 2.080706 11 C 6.559591 3.969746 5.035151 3.750551 1.344824 12 C 4.052612 3.006070 5.794100 2.422946 1.442306 13 C 4.016749 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744745 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199873 7.172932 2.922787 4.249579 17 C 1.715008 6.301592 9.520812 4.941143 5.873332 18 C 2.541795 6.309951 8.755333 4.027015 5.291365 19 C 8.184294 11.505244 12.136647 7.887247 9.074481 20 C 3.980050 7.583434 9.425495 4.684663 5.985499 21 C 4.700578 8.667196 10.764119 5.997306 6.957310 22 C 6.075185 9.887781 11.541236 6.875763 7.859545 23 C 6.759742 10.151654 11.114069 6.677720 7.912905 24 C 6.290350 9.249819 9.823164 5.530468 7.073651 25 C 4.973047 7.935992 8.908636 4.401233 6.062609 26 C 5.254619 2.376096 3.627787 2.357450 2.959180 27 C 6.423533 3.626557 2.351142 2.646958 3.573192 28 C 7.602387 4.082313 1.346221 4.033410 4.572786 29 C 7.848042 3.620391 2.355802 4.946214 5.047393 30 C 6.926011 2.346963 3.614024 4.796700 4.630430 31 C 5.593399 1.355755 4.073021 3.684327 3.624061 32 H 7.990447 6.877582 6.529534 4.707144 3.122693 33 H 6.731194 3.350257 4.847984 4.242486 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233352 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213676 10.600532 6.002526 6.791755 37 H 4.426989 8.676873 11.295932 6.500950 7.200580 38 H 6.776864 10.749102 12.581770 7.894606 8.699205 39 H 7.115727 9.692986 9.660294 5.725946 7.413822 40 H 4.911152 7.321464 7.916525 3.567972 5.590019 41 H 6.561847 4.514926 2.593094 2.248153 3.693866 42 H 8.886863 4.508634 2.599507 5.991042 6.010112 43 H 7.367734 2.559750 4.514045 5.766746 5.367444 44 H 4.110073 2.312891 6.126612 3.364782 2.072521 45 H 3.472009 3.844043 6.735876 2.718545 2.046183 46 H 4.221930 4.646853 5.538518 2.603279 5.143159 47 H 3.518575 4.379709 6.626976 3.932860 5.938334 48 H 4.645937 3.475777 4.927482 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425386 6.386711 0.000000 9 N 9.077176 11.152963 7.617035 0.000000 10 C 1.321581 1.358163 5.705348 9.840593 0.000000 11 C 2.203459 1.321926 5.619706 11.234709 2.086501 12 C 2.430144 3.594924 3.343252 9.958543 3.466441 13 C 3.268889 4.341828 2.936435 9.933075 4.233638 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704050 6.832742 3.156641 10.327851 6.706619 16 C 4.708197 6.396355 1.304223 8.880048 5.965773 17 C 5.992451 7.999199 2.304994 7.760226 7.312931 18 C 5.202794 7.317346 1.376160 6.856218 6.506623 19 C 8.147486 10.283115 6.471358 1.163318 8.997968 20 C 5.569565 7.799478 2.454855 5.389542 6.791121 21 C 6.456276 8.713654 3.724395 4.831521 7.641304 22 C 7.169019 9.423214 4.867727 3.508992 8.243092 23 C 7.100863 9.303332 5.075132 2.592301 8.073262 24 C 6.302569 8.450160 4.238818 3.509436 7.269194 25 C 5.486526 7.659470 2.858236 4.832346 6.587865 26 C 3.959599 4.231500 4.394711 11.254135 4.543498 27 C 4.289000 4.257675 5.157694 11.403996 4.594839 28 C 5.353812 4.782501 6.512634 12.713144 5.406105 29 C 6.054519 5.257252 7.186388 13.811064 6.098983 30 C 5.826230 5.231669 6.663281 13.696180 6.059605 31 C 4.848666 4.738724 5.331459 12.483466 5.332382 32 H 2.100572 2.150609 6.330420 9.538977 1.081648 33 H 3.230984 2.150299 6.102726 12.178306 3.146632 34 H 3.239366 4.986426 1.873636 8.084747 4.352715 35 H 5.084337 6.086388 3.317776 10.925054 6.119328 36 H 6.856175 8.890909 3.348953 7.721971 8.166013 37 H 6.818423 9.037473 4.065942 5.637459 8.033595 38 H 7.989335 10.229636 5.828167 3.489829 9.034588 39 H 6.575462 8.599381 4.881095 3.491045 7.413970 40 H 5.105388 7.156241 2.511319 5.648467 6.174134 41 H 4.074542 4.326775 4.903109 10.588657 4.388476 42 H 6.991870 5.963101 8.262732 14.809047 6.906797 43 H 6.631276 5.922500 7.425802 14.614668 6.844022 44 H 3.262285 3.968152 4.053129 10.891615 4.125010 45 H 2.526148 4.200786 2.744777 9.134469 3.761677 46 H 5.590165 6.851047 2.959528 9.580961 6.574125 47 H 6.616995 7.836558 3.473134 10.541919 7.684213 48 H 6.029470 6.810229 4.157806 11.271594 6.880554 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323890 1.554237 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413363 2.953080 2.505770 1.501871 2.481056 17 C 7.162049 4.732499 4.781467 3.914705 4.691984 18 C 6.617674 4.331327 4.226763 3.662040 4.345549 19 C 10.276602 8.882835 8.851083 8.889262 9.228542 20 C 7.318170 5.298785 5.225766 4.916219 5.464047 21 C 8.292593 6.322785 6.462315 6.129744 6.764066 22 C 9.163278 7.398762 7.523038 7.323995 7.872312 23 C 9.165378 7.597205 7.555394 7.514811 7.903340 24 C 8.293607 6.771889 6.533124 6.569727 6.831545 25 C 7.327806 5.581754 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555857 3.558562 2.529320 3.631784 3.688253 28 C 4.184573 4.691408 3.804238 4.784255 4.697966 29 C 4.495104 5.048621 4.346950 5.135724 5.138535 30 C 4.203061 4.366668 3.844397 4.425734 4.666691 31 C 3.554306 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157675 6.595073 7.551891 33 H 1.080665 2.847930 3.525246 4.801867 5.820943 34 H 4.360292 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080584 5.685859 5.840305 4.953290 5.697778 37 H 8.532656 6.468035 6.753789 6.299237 7.052738 38 H 9.994893 8.253500 8.482999 8.258005 8.858137 39 H 8.549805 7.241485 6.880633 7.045291 7.165092 40 H 6.794001 5.116309 4.578761 4.582250 4.736418 41 H 3.860279 3.802167 2.722791 3.875185 3.838270 42 H 5.319189 6.093753 5.431267 6.189513 6.109928 43 H 4.867418 5.049420 4.694513 5.099549 5.380123 44 H 2.728883 1.090528 2.193458 2.811999 4.226494 45 H 3.310095 1.091126 2.181745 2.752682 4.187711 46 H 5.986664 4.210569 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201588 7.933837 12.642358 9.045035 31 C 4.513858 6.829842 6.574512 11.406907 7.713147 32 H 6.755942 7.922143 7.025862 8.792121 7.098737 33 H 5.677229 7.564795 7.155650 11.189752 8.006921 34 H 2.414120 4.133192 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611604 2.942187 37 H 4.824489 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110836 6.237090 9.648539 6.840813 42 H 7.644920 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765171 8.638859 13.542564 9.826035 44 H 3.360263 5.081026 4.953755 9.799816 6.063665 45 H 2.558338 3.871798 3.485469 8.044569 4.414994 46 H 2.756293 4.798091 4.169254 8.518657 5.050779 47 H 2.703064 4.532842 4.421249 9.433381 5.597160 48 H 3.435157 5.726937 5.397136 10.189865 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850092 6.650123 27 C 8.627746 9.521516 9.269801 8.058639 6.990212 28 C 10.014045 10.905859 10.628784 9.396877 8.355504 29 C 10.780566 11.773508 11.623182 10.445103 9.320359 30 C 10.267463 11.363724 11.377371 10.291978 9.074169 31 C 8.911805 10.034680 10.111073 9.076996 7.824284 32 H 7.857791 8.289040 8.012363 7.262577 6.775658 33 H 9.011312 9.968475 10.027313 9.136186 8.088043 34 H 5.030847 5.921351 5.768618 4.661696 3.471568 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175346 8.952795 8.569350 7.307111 6.342392 42 H 11.859157 12.839652 12.659853 11.461980 10.360770 43 H 11.003043 12.152179 12.248667 11.208365 9.957000 44 H 7.009264 8.164460 8.485025 7.726636 6.497989 45 H 5.333807 6.431465 6.739752 6.042068 4.861277 46 H 6.415248 7.394213 7.256323 6.089863 4.862516 47 H 6.811412 7.960729 8.092709 7.110424 5.798607 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510011 5.415657 6.192550 6.978519 7.052481 33 H 3.027616 3.504120 3.871781 3.856802 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008922 5.062022 4.101708 36 H 7.271858 8.290300 9.587220 10.018907 9.199186 37 H 8.272496 9.073948 10.447284 11.099687 10.461632 38 H 9.975706 10.540545 11.925858 12.764761 12.310676 39 H 8.076085 8.098267 9.380647 10.521395 10.511079 40 H 5.840844 6.068442 7.411624 8.423088 8.265748 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906603 4.958911 4.029722 45 H 3.453155 4.465318 5.684102 6.108456 5.413441 46 H 3.330105 3.685636 4.786436 5.491670 5.258171 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207546 3.967098 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367488 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980540 4.932099 0.000000 35 H 2.821927 7.100080 4.716067 3.479359 0.000000 36 H 7.828974 8.726848 8.489352 5.173015 5.219205 37 H 9.082140 8.318490 9.186199 5.559773 6.815245 38 H 10.966869 9.037773 10.804997 6.943631 8.936747 39 H 9.374898 7.315653 9.416717 4.961800 8.060793 40 H 7.074129 6.428954 7.512107 2.703591 5.604223 41 H 3.371227 5.059666 4.087974 3.175954 4.531265 42 H 3.392061 7.736218 4.618913 6.934166 6.071245 43 H 2.137743 7.857224 3.942994 6.552919 4.572526 44 H 2.796426 5.163138 2.685922 3.641471 2.566117 45 H 4.096031 4.612443 3.793745 2.552435 3.055016 46 H 4.260370 7.308492 6.156636 2.616854 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765518 5.621146 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727036 2.462672 0.000000 39 H 6.304073 4.963808 4.307660 0.000000 40 H 4.757202 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732873 9.992844 7.244900 5.378726 42 H 11.087039 12.184214 13.835378 11.496067 9.443889 43 H 9.714279 11.113976 13.068403 11.479270 9.188703 44 H 5.967035 7.011922 8.965503 8.253128 6.074415 45 H 4.770642 5.427618 7.243594 6.627005 4.574459 46 H 5.814314 6.861340 8.425340 6.309374 3.968371 47 H 5.432839 7.012122 8.900827 7.515779 5.117368 48 H 6.732157 8.111853 9.907823 8.018687 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523950 6.455654 6.093238 4.759035 4.400001 47 H 4.917070 6.926145 6.014927 4.912510 4.844437 48 H 3.562910 5.188881 4.586887 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970316255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426281678 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000011 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 2.89D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3094 1478. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000276 -0.000003000 -0.000001957 2 9 -0.000000464 -0.000001575 -0.000000827 3 9 0.000002086 0.000002699 0.000001336 4 8 0.000000616 0.000000658 0.000000524 5 7 -0.000001828 0.000000625 0.000000952 6 7 -0.000002466 0.000001578 0.000001303 7 7 -0.000002811 0.000002339 0.000001999 8 7 0.000000452 -0.000000857 -0.000000618 9 7 0.000000106 0.000001888 0.000001195 10 6 -0.000002681 0.000002107 0.000001996 11 6 -0.000002457 0.000001045 0.000001078 12 6 -0.000001391 -0.000000205 0.000000091 13 6 0.000000099 -0.000000189 -0.000000137 14 6 0.000000769 -0.000001242 -0.000000999 15 6 0.000002310 -0.000001183 -0.000001240 16 6 0.000000447 -0.000001604 -0.000001036 17 6 -0.000000317 -0.000002603 -0.000001514 18 6 0.000000058 -0.000001423 -0.000001069 19 6 0.000000123 0.000001269 0.000000885 20 6 0.000000011 -0.000000725 -0.000000510 21 6 -0.000000701 -0.000001142 -0.000000537 22 6 -0.000000824 -0.000000393 -0.000000113 23 6 0.000000090 0.000000636 0.000000320 24 6 0.000000794 0.000001057 0.000000452 25 6 0.000000741 0.000000397 0.000000098 26 6 0.000000462 0.000000232 -0.000000029 27 6 0.000001079 0.000001327 0.000000674 28 6 0.000001638 0.000001597 0.000000684 29 6 0.000001092 0.000000948 0.000000379 30 6 0.000000397 -0.000000138 -0.000000162 31 6 0.000000271 -0.000000576 -0.000000313 32 1 -0.000002977 0.000003051 0.000002565 33 1 -0.000002270 0.000000718 0.000000890 34 1 0.000000544 0.000000519 0.000000105 35 1 0.000000373 -0.000001951 -0.000001334 36 1 -0.000000760 -0.000003186 -0.000001897 37 1 -0.000001318 -0.000001968 -0.000000990 38 1 -0.000001258 -0.000000784 -0.000000236 39 1 0.000001376 0.000001892 0.000000944 40 1 0.000001329 0.000000680 0.000000211 41 1 0.000001465 0.000001889 0.000000900 42 1 0.000001400 0.000001228 0.000000484 43 1 0.000000184 -0.000000743 -0.000000523 44 1 -0.000001826 -0.000001008 -0.000000274 45 1 -0.000001720 -0.000000678 -0.000000133 46 1 0.000002699 -0.000000399 -0.000000787 47 1 0.000002733 -0.000001886 -0.000001746 48 1 0.000002603 -0.000000920 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003186 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000047 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= 1.36D-11 DEPred=-7.87D-12 R=-1.73D+00 Trust test=-1.73D+00 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.13523216D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 -0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 -0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 -0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 -0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06120 0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05364 -0.00000 0.00000 -0.00000 -0.00000 -3.05365 D13 0.09598 -0.00000 0.00000 -0.00000 -0.00000 0.09598 D14 -1.55612 -0.00000 0.00000 -0.00002 -0.00002 -1.55614 D15 2.58756 -0.00000 0.00000 -0.00002 -0.00002 2.58754 D16 0.53857 -0.00000 0.00000 -0.00002 -0.00002 0.53855 D17 1.47769 -0.00000 0.00000 -0.00002 -0.00002 1.47768 D18 -0.66181 -0.00000 0.00000 -0.00002 -0.00002 -0.66183 D19 -2.71081 -0.00000 0.00000 -0.00002 -0.00002 -2.71082 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00877 D27 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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-0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000020 0.000004 NO Predicted change in Energy=-9.411902D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995621 7.983385 6.705346 2 9 0 -2.015821 10.796394 2.824373 3 9 0 2.461901 9.478487 0.052733 4 8 0 1.049062 8.394237 4.505518 5 7 0 1.083588 11.158336 5.096603 6 7 0 2.107065 10.873408 5.928149 7 7 0 2.704451 12.485578 4.457019 8 7 0 -0.529292 7.361554 6.476196 9 7 0 3.815249 4.266441 11.913518 10 6 0 3.051370 11.696179 5.506354 11 6 0 1.457810 12.111874 4.225240 12 6 0 -0.144641 10.403718 5.144053 13 6 0 -0.084436 9.167520 4.203922 14 6 0 -1.387742 8.321471 4.371862 15 6 0 -1.376300 7.099209 3.446649 16 6 0 -1.519538 7.873714 5.799363 17 6 0 -2.201485 7.296347 8.061287 18 6 0 -0.888085 7.035865 7.764221 19 6 0 3.016504 4.738426 11.211703 20 6 0 0.111995 6.451378 8.664036 21 6 0 -0.089778 6.418171 10.052225 22 6 0 0.857425 5.854161 10.892026 23 6 0 2.034943 5.317660 10.349718 24 6 0 2.252421 5.352696 8.964999 25 6 0 1.295662 5.916003 8.134338 26 6 0 0.061835 9.644873 2.768030 27 6 0 1.202548 9.324512 2.032174 28 6 0 1.349004 9.801971 0.737663 29 6 0 0.392141 10.601092 0.127928 30 6 0 -0.751301 10.927087 0.851521 31 6 0 -0.895477 10.448479 2.144772 32 1 0 4.023662 11.731591 5.978961 33 1 0 0.798781 12.498476 3.461005 34 1 0 0.851649 7.943416 5.351500 35 1 0 -2.242824 8.955950 4.124739 36 1 0 -2.739599 7.103856 8.978919 37 1 0 -0.985789 6.852587 10.484246 38 1 0 0.697612 5.833789 11.965111 39 1 0 3.164683 4.936680 8.549749 40 1 0 1.455257 5.938356 7.061681 41 1 0 1.971916 8.707465 2.479579 42 1 0 0.541086 10.957472 -0.885622 43 1 0 -1.532124 11.548538 0.425906 44 1 0 -0.974357 11.057417 4.872946 45 1 0 -0.277749 10.078350 6.176998 46 1 0 -0.497674 6.482886 3.650285 47 1 0 -2.273081 6.493713 3.600655 48 1 0 -1.346264 7.412249 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892338 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622499 4.241475 4.795728 0.000000 5 N 5.413715 3.860100 5.492018 2.826803 0.000000 6 N 5.915545 5.161157 6.049151 3.047875 1.349132 7 N 7.603653 5.272555 5.338460 4.413812 2.190396 8 N 2.553814 5.229121 7.395236 2.727857 4.349737 9 N 9.344982 12.619597 13.025943 8.920143 10.071272 10 C 7.196425 5.803366 5.916723 3.989203 2.080706 11 C 6.559603 3.969764 5.035150 3.750528 1.344824 12 C 4.052620 3.006065 5.794105 2.422946 1.442306 13 C 4.016752 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900281 2.441551 3.831517 15 C 3.744739 3.803339 5.649020 2.946299 5.024929 16 C 1.735412 4.199871 7.172929 2.922786 4.249573 17 C 1.715008 6.301593 9.520811 4.941144 5.873331 18 C 2.541795 6.309950 8.755333 4.027016 5.291356 19 C 8.184294 11.505241 12.136654 7.887249 9.074461 20 C 3.980050 7.583432 9.425497 4.684663 5.985485 21 C 4.700577 8.667198 10.764128 5.997312 6.957308 22 C 6.075184 9.887782 11.541246 6.875768 7.859538 23 C 6.759743 10.151651 11.114075 6.677720 7.912887 24 C 6.290351 9.249812 9.823163 5.530462 7.073621 25 C 4.973048 7.935986 8.908633 4.401226 6.062579 26 C 5.254620 2.376095 3.627787 2.357451 2.959189 27 C 6.423533 3.626557 2.351142 2.646960 3.573204 28 C 7.602385 4.082314 1.346221 4.033412 4.572803 29 C 7.848040 3.620392 2.355802 4.946215 5.047410 30 C 6.926010 2.346963 3.614025 4.796701 4.630445 31 C 5.593400 1.355755 4.073021 3.684327 3.624073 32 H 7.990433 6.877599 6.529606 4.707145 3.122692 33 H 6.731217 3.350278 4.847949 4.242455 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233338 35 H 2.858691 2.264888 6.244094 3.361105 4.106098 36 H 2.451174 7.213676 10.600532 6.002528 6.791756 37 H 4.426988 8.676879 11.295945 6.500960 7.200589 38 H 6.776863 10.749105 12.581784 7.894614 8.699205 39 H 7.115728 9.692976 9.660289 5.725937 7.413782 40 H 4.911154 7.321455 7.916515 3.567957 5.589979 41 H 6.561847 4.514926 2.593094 2.248156 3.693875 42 H 8.886860 4.508634 2.599507 5.991044 6.010131 43 H 7.367733 2.559751 4.514045 5.766747 5.367459 44 H 4.110093 2.312884 6.126609 3.364782 2.072522 45 H 3.472011 3.844031 6.735884 2.718549 2.046182 46 H 4.221924 4.646854 5.538510 2.603282 5.143157 47 H 3.518564 4.379710 6.626966 3.932861 5.938333 48 H 4.645931 3.475780 4.927471 3.337082 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425365 6.386689 0.000000 9 N 9.077144 11.152913 7.617036 0.000000 10 C 1.321581 1.358163 5.705323 9.840543 0.000000 11 C 2.203459 1.321926 5.619691 11.234677 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268897 4.341826 2.936433 9.933076 4.233642 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704056 6.832741 3.156644 10.327857 6.706623 16 C 4.708184 6.396347 1.304223 8.880049 5.965760 17 C 5.992433 7.999192 2.304994 7.760226 7.312913 18 C 5.202770 7.317327 1.376159 6.856218 6.506597 19 C 8.147455 10.283068 6.471359 1.163318 8.997919 20 C 5.569536 7.799449 2.454855 5.389543 6.791085 21 C 6.456257 8.713637 3.724396 4.831521 7.641278 22 C 7.168997 9.423190 4.867728 3.508992 8.243060 23 C 7.100831 9.303289 5.075133 2.592301 8.073215 24 C 6.302527 8.450102 4.238818 3.509437 7.269136 25 C 5.486485 7.659418 2.858236 4.832347 6.587811 26 C 3.959623 4.231513 4.394710 11.254137 4.543522 27 C 4.289039 4.257690 5.157693 11.404001 4.594875 28 C 5.353856 4.782529 6.512633 12.713150 5.406153 29 C 6.054559 5.257289 7.186386 13.811068 6.099031 30 C 5.826259 5.231705 6.663279 13.696181 6.059644 31 C 4.848687 4.738749 5.331457 12.483467 5.332410 32 H 2.100572 2.150610 6.330391 9.538914 1.081648 33 H 3.230984 2.150299 6.102714 12.178278 3.146632 34 H 3.239359 4.986402 1.873634 8.084749 4.352699 35 H 5.084335 6.086395 3.317776 10.925055 6.119331 36 H 6.856156 8.890905 3.348953 7.721971 8.165995 37 H 6.818414 9.037473 4.065944 5.637458 8.033582 38 H 7.989319 10.229621 5.828168 3.489828 9.034564 39 H 6.575415 8.599309 4.881094 3.491046 7.413901 40 H 5.105339 7.156177 2.511318 5.648467 6.174071 41 H 4.074581 4.326779 4.903108 10.588663 4.388508 42 H 6.991912 5.963142 8.262730 14.809052 6.906850 43 H 6.631302 5.922540 7.425800 14.614669 6.844060 44 H 3.262281 3.968157 4.053135 10.891618 4.125010 45 H 2.526139 4.200784 2.744772 9.134473 3.761671 46 H 5.590171 6.851039 2.959532 9.580969 6.574126 47 H 6.616996 7.836557 3.473138 10.541926 7.684213 48 H 6.029482 6.810234 4.157809 11.271601 6.880566 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323883 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162053 4.732506 4.781470 3.914705 4.691980 18 C 6.617664 4.331330 4.226764 3.662041 4.345549 19 C 10.276572 8.882834 8.851085 8.889264 9.228547 20 C 7.318152 5.298786 5.225767 4.916220 5.464049 21 C 8.292590 6.322796 6.462322 6.129746 6.764066 22 C 9.163268 7.398770 7.523044 7.323997 7.872313 23 C 9.165350 7.597204 7.555395 7.514813 7.903344 24 C 8.293565 6.771880 6.533119 6.569728 6.831553 25 C 7.327767 5.581744 5.284431 5.209910 5.523929 26 C 3.187209 2.502791 1.520213 2.534748 3.001527 27 C 3.555852 3.558566 2.529320 3.631781 3.688247 28 C 4.184577 4.691412 3.804238 4.784251 4.697959 29 C 4.495117 5.048623 4.346950 5.135721 5.138528 30 C 4.203080 4.366668 3.844396 4.425731 4.666687 31 C 3.554320 3.092159 2.557096 3.118721 3.625422 32 H 3.131094 4.453658 5.157683 6.595072 7.551898 33 H 1.080665 2.847931 3.525232 4.801866 5.820933 34 H 4.360268 2.662464 1.921359 2.473356 3.050393 35 H 4.864633 2.745433 2.170177 1.093068 2.158276 36 H 8.080591 5.685868 5.840308 4.953289 5.697772 37 H 8.532669 6.468053 6.753800 6.299240 7.052736 38 H 9.994892 8.253512 8.483008 8.258008 8.858137 39 H 8.549749 7.241470 6.880625 7.045290 7.165102 40 H 6.793949 5.116290 4.578750 4.582249 4.736428 41 H 3.860264 3.802172 2.722792 3.875182 3.838264 42 H 5.319205 6.093755 5.431267 6.189509 6.109921 43 H 4.867442 5.049419 4.694512 5.099546 5.380120 44 H 2.728890 1.090528 2.193459 2.812005 4.226499 45 H 3.310097 1.091126 2.181744 2.752676 4.187708 46 H 5.986652 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716843 1.403169 22 C 5.971915 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420478 7.309295 28 C 6.129234 8.515844 7.875813 11.752682 8.693909 29 C 6.577102 8.976994 8.524247 12.810472 9.495459 30 C 5.864676 8.201588 7.933836 12.642360 9.045035 31 C 4.513857 6.829842 6.574512 11.406908 7.713147 32 H 6.755925 7.922116 7.025827 8.792059 7.098691 33 H 5.677230 7.564809 7.155648 11.189727 8.006910 34 H 2.414118 4.133192 3.109912 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026800 2.681295 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648545 6.840815 42 H 7.644917 10.048518 9.604234 13.825682 10.568112 43 H 6.509879 8.765170 8.638858 13.542564 9.826035 44 H 3.360273 5.081044 4.953766 9.799819 6.063673 45 H 2.558332 3.871802 3.485470 8.044572 4.414996 46 H 2.756292 4.798087 4.169254 8.518664 5.050782 47 H 2.703063 4.532835 4.421248 9.433387 5.597161 48 H 3.435157 5.726934 5.397136 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968318 9.000099 8.949856 7.850088 6.650118 27 C 8.627754 9.521524 9.269804 8.058636 6.990208 28 C 10.014053 10.905867 10.628788 9.396875 8.355501 29 C 10.780572 11.773514 11.623185 10.445100 9.320354 30 C 10.267468 11.363729 11.377371 10.291974 9.074165 31 C 8.911810 10.034684 10.111073 9.076991 7.824279 32 H 7.857754 8.288995 8.012304 7.262508 6.775596 33 H 9.011317 9.968472 10.027291 9.136148 8.088009 34 H 5.030853 5.921356 5.768619 4.661692 3.471562 35 H 6.797869 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290414 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175355 8.952804 8.569354 7.307109 6.342388 42 H 11.859163 12.839659 12.659855 11.461977 10.360766 43 H 11.003047 12.152182 12.248667 11.208361 9.956995 44 H 7.009281 8.164474 8.485029 7.726632 6.497985 45 H 5.333820 6.431476 6.739755 6.042063 4.861269 46 H 6.415248 7.394214 7.256328 6.089872 4.862525 47 H 6.811408 7.960728 8.092714 7.110435 5.798617 48 H 7.818390 8.910810 8.889418 7.764967 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510040 5.415703 6.192611 6.978579 7.052528 33 H 3.027598 3.504088 3.871753 3.856789 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271860 8.290301 9.587221 10.018906 9.199186 37 H 8.272506 9.073959 10.447296 11.099697 10.461641 38 H 9.975714 10.540557 11.925869 12.764771 12.310684 39 H 8.076077 8.098260 9.380641 10.521388 10.511072 40 H 5.840834 6.068431 7.411613 8.423078 8.265739 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906599 4.958905 4.029715 45 H 3.453155 4.465323 5.684107 6.108457 5.413438 46 H 3.330103 3.685630 4.786430 5.491665 5.258168 47 H 4.009353 4.749058 5.679859 6.002816 5.434001 48 H 2.665141 3.207539 3.967089 4.283920 3.886528 31 32 33 34 35 31 C 0.000000 32 H 6.367520 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980526 4.932072 0.000000 35 H 2.821925 7.100082 4.716078 3.479358 0.000000 36 H 7.828976 8.726820 8.489372 5.173016 5.219205 37 H 9.082149 8.318465 9.186222 5.559781 6.815247 38 H 10.966876 9.037736 10.805004 6.943638 8.936749 39 H 9.374890 7.315573 9.416664 4.961792 8.060792 40 H 7.074119 6.428885 7.512057 2.703577 5.604222 41 H 3.371227 5.059711 4.087934 3.175956 4.531262 42 H 3.392060 7.736284 4.618903 6.934167 6.071241 43 H 2.137743 7.857269 3.943009 6.552919 4.572524 44 H 2.796420 5.163136 2.685935 3.641472 2.566123 45 H 4.096026 4.612435 3.793751 2.552436 3.055007 46 H 4.260369 7.308496 6.156618 2.616859 3.063773 47 H 4.433685 8.528815 6.746334 3.864070 2.517577 48 H 3.080084 7.765534 5.621136 3.718299 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324865 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304077 4.963808 4.307661 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732885 9.992857 7.244893 5.378714 42 H 11.087038 12.184224 13.835388 11.496061 9.443880 43 H 9.714279 11.113984 13.068409 11.479263 9.188694 44 H 5.967054 7.011948 8.965522 8.253118 6.074403 45 H 4.770648 5.427638 7.243610 6.626994 4.574443 46 H 5.814308 6.861338 8.425341 6.309386 3.968385 47 H 5.432830 7.012113 8.900823 7.515794 5.117385 48 H 6.732152 8.111851 9.907824 8.018696 5.635106 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955473 4.508710 0.000000 45 H 4.539959 7.164073 6.067121 1.773242 0.000000 46 H 3.523944 6.455648 6.093237 4.759040 4.400001 47 H 4.917063 6.926136 6.014923 4.912515 4.844432 48 H 3.562903 5.188873 4.586885 4.420660 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969634015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425599783 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2255 855. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000183 -0.000003054 -0.000001850 2 9 -0.000000510 -0.000001540 -0.000000988 3 9 0.000002188 0.000002694 0.000001282 4 8 0.000000619 0.000000876 0.000000192 5 7 -0.000002178 0.000000748 0.000000766 6 7 -0.000002070 0.000001294 0.000001327 7 7 -0.000002758 0.000002046 0.000001846 8 7 0.000000365 -0.000000943 -0.000000673 9 7 0.000000056 0.000001893 0.000001151 10 6 -0.000002759 0.000002441 0.000002076 11 6 -0.000002368 0.000001229 0.000001365 12 6 -0.000001433 -0.000000488 0.000000017 13 6 0.000000214 -0.000000094 -0.000000115 14 6 0.000000734 -0.000001332 -0.000000942 15 6 0.000002304 -0.000001029 -0.000001079 16 6 0.000000331 -0.000001658 -0.000001196 17 6 -0.000000441 -0.000002556 -0.000001631 18 6 0.000000000 -0.000001406 -0.000000807 19 6 0.000000160 0.000001306 0.000000880 20 6 0.000000013 -0.000000721 -0.000000387 21 6 -0.000000729 -0.000001083 -0.000000673 22 6 -0.000000590 -0.000000510 -0.000000182 23 6 -0.000000047 0.000000665 0.000000429 24 6 0.000000773 0.000001042 0.000000516 25 6 0.000000742 0.000000353 0.000000092 26 6 0.000000559 0.000000206 0.000000107 27 6 0.000001287 0.000001281 0.000000536 28 6 0.000001324 0.000001675 0.000000869 29 6 0.000001181 0.000000924 0.000000357 30 6 0.000000542 -0.000000178 -0.000000220 31 6 0.000000071 -0.000000420 -0.000000366 32 1 -0.000003013 0.000003039 0.000002501 33 1 -0.000002285 0.000000734 0.000000922 34 1 0.000000569 0.000000383 0.000000276 35 1 0.000000341 -0.000001978 -0.000001327 36 1 -0.000000654 -0.000003194 -0.000001911 37 1 -0.000001310 -0.000001934 -0.000000995 38 1 -0.000001247 -0.000000761 -0.000000247 39 1 0.000001357 0.000001875 0.000000959 40 1 0.000001313 0.000000693 0.000000156 41 1 0.000001465 0.000001871 0.000000938 42 1 0.000001376 0.000001221 0.000000546 43 1 0.000000163 -0.000000754 -0.000000507 44 1 -0.000001830 -0.000001021 -0.000000318 45 1 -0.000001702 -0.000000583 -0.000000020 46 1 0.000002725 -0.000000413 -0.000000796 47 1 0.000002726 -0.000001922 -0.000001762 48 1 0.000002609 -0.000000917 -0.000001112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003194 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000046 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= -2.82D-11 DEPred=-9.41D-12 R= 3.00D+00 Trust test= 3.00D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-3.06056139D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976480D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 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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=-9.401403D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995619 7.983393 6.705351 2 9 0 -2.015820 10.796386 2.824369 3 9 0 2.461921 9.478500 0.052750 4 8 0 1.049063 8.394233 4.505522 5 7 0 1.083581 11.158343 5.096596 6 7 0 2.107078 10.873411 5.928116 7 7 0 2.704421 12.485606 4.456996 8 7 0 -0.529294 7.361546 6.476197 9 7 0 3.815243 4.266424 11.913516 10 6 0 3.051367 11.696196 5.506314 11 6 0 1.457778 12.111897 4.225239 12 6 0 -0.144641 10.403713 5.144057 13 6 0 -0.084435 9.167517 4.203926 14 6 0 -1.387741 8.321467 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201484 7.296354 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738413 11.211702 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089772 6.418183 10.052229 22 6 0 0.857431 5.854169 10.892029 23 6 0 2.034939 5.317650 10.349718 24 6 0 2.252407 5.352669 8.964998 25 6 0 1.295650 5.915979 8.134338 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202558 9.324516 2.032184 28 6 0 1.349019 9.801978 0.737675 29 6 0 0.392156 10.601097 0.127937 30 6 0 -0.751291 10.927087 0.851524 31 6 0 -0.895472 10.448476 2.144773 32 1 0 4.023669 11.731608 5.978900 33 1 0 0.798730 12.498504 3.461023 34 1 0 0.851650 7.943410 5.351502 35 1 0 -2.242823 8.955945 4.124740 36 1 0 -2.739597 7.103868 8.978926 37 1 0 -0.985774 6.852614 10.484251 38 1 0 0.697625 5.833810 11.965115 39 1 0 3.164661 4.936639 8.549746 40 1 0 1.455237 5.938321 7.061679 41 1 0 1.971926 8.707471 2.479591 42 1 0 0.541105 10.957480 -0.885612 43 1 0 -1.532114 11.548535 0.425907 44 1 0 -0.974364 11.057406 4.872955 45 1 0 -0.277739 10.078346 6.177003 46 1 0 -0.497669 6.482883 3.650289 47 1 0 -2.273076 6.493707 3.600655 48 1 0 -1.346258 7.412245 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413712 3.860093 5.492001 2.826812 0.000000 6 N 5.915557 5.161150 6.049100 3.047867 1.349132 7 N 7.603649 5.272533 5.338433 4.413830 2.190396 8 N 2.553814 5.229124 7.395237 2.727859 4.349751 9 N 9.344982 12.619600 13.025935 8.920142 10.071291 10 C 7.196433 5.803350 5.916669 3.989207 2.080706 11 C 6.559592 3.969746 5.035151 3.750551 1.344824 12 C 4.052612 3.006070 5.794100 2.422946 1.442306 13 C 4.016749 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744745 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199873 7.172932 2.922787 4.249579 17 C 1.715008 6.301592 9.520812 4.941143 5.873333 18 C 2.541795 6.309951 8.755333 4.027015 5.291365 19 C 8.184294 11.505244 12.136647 7.887247 9.074480 20 C 3.980050 7.583434 9.425495 4.684663 5.985499 21 C 4.700578 8.667196 10.764119 5.997306 6.957311 22 C 6.075185 9.887781 11.541236 6.875763 7.859545 23 C 6.759742 10.151654 11.114069 6.677720 7.912905 24 C 6.290350 9.249819 9.823163 5.530468 7.073650 25 C 4.973047 7.935992 8.908636 4.401232 6.062608 26 C 5.254619 2.376096 3.627787 2.357450 2.959180 27 C 6.423534 3.626557 2.351142 2.646958 3.573192 28 C 7.602387 4.082313 1.346221 4.033409 4.572786 29 C 7.848042 3.620391 2.355802 4.946214 5.047393 30 C 6.926011 2.346963 3.614024 4.796700 4.630430 31 C 5.593400 1.355755 4.073021 3.684327 3.624062 32 H 7.990448 6.877582 6.529533 4.707143 3.122693 33 H 6.731195 3.350257 4.847984 4.242487 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233352 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213676 10.600532 6.002527 6.791755 37 H 4.426989 8.676873 11.295933 6.500950 7.200580 38 H 6.776864 10.749102 12.581771 7.894606 8.699205 39 H 7.115727 9.692986 9.660294 5.725946 7.413821 40 H 4.911152 7.321464 7.916525 3.567971 5.590018 41 H 6.561847 4.514926 2.593094 2.248153 3.693866 42 H 8.886863 4.508634 2.599507 5.991042 6.010112 43 H 7.367734 2.559750 4.514045 5.766746 5.367444 44 H 4.110074 2.312891 6.126612 3.364782 2.072521 45 H 3.472010 3.844043 6.735876 2.718546 2.046183 46 H 4.221930 4.646853 5.538518 2.603279 5.143159 47 H 3.518574 4.379709 6.626976 3.932860 5.938334 48 H 4.645936 3.475776 4.927482 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425386 6.386711 0.000000 9 N 9.077175 11.152962 7.617035 0.000000 10 C 1.321581 1.358163 5.705348 9.840592 0.000000 11 C 2.203459 1.321926 5.619706 11.234709 2.086501 12 C 2.430144 3.594924 3.343252 9.958543 3.466440 13 C 3.268889 4.341828 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690470 15 C 5.704050 6.832742 3.156641 10.327851 6.706619 16 C 4.708197 6.396355 1.304223 8.880048 5.965773 17 C 5.992452 7.999199 2.304994 7.760226 7.312932 18 C 5.202794 7.317346 1.376159 6.856218 6.506624 19 C 8.147486 10.283115 6.471359 1.163318 8.997967 20 C 5.569565 7.799478 2.454855 5.389543 6.791120 21 C 6.456277 8.713654 3.724395 4.831521 7.641304 22 C 7.169019 9.423215 4.867727 3.508992 8.243092 23 C 7.100862 9.303331 5.075132 2.592301 8.073261 24 C 6.302567 8.450159 4.238818 3.509436 7.269193 25 C 5.486525 7.659469 2.858236 4.832346 6.587864 26 C 3.959599 4.231500 4.394711 11.254135 4.543498 27 C 4.289000 4.257675 5.157694 11.403996 4.594838 28 C 5.353812 4.782501 6.512634 12.713144 5.406104 29 C 6.054519 5.257252 7.186388 13.811064 6.098983 30 C 5.826229 5.231669 6.663281 13.696180 6.059605 31 C 4.848666 4.738724 5.331459 12.483466 5.332382 32 H 2.100572 2.150609 6.330420 9.538976 1.081648 33 H 3.230984 2.150299 6.102726 12.178306 3.146632 34 H 3.239365 4.986426 1.873636 8.084747 4.352715 35 H 5.084337 6.086388 3.317776 10.925054 6.119328 36 H 6.856176 8.890910 3.348953 7.721971 8.166014 37 H 6.818424 9.037474 4.065942 5.637459 8.033596 38 H 7.989336 10.229637 5.828167 3.489829 9.034589 39 H 6.575461 8.599379 4.881095 3.491045 7.413968 40 H 5.105386 7.156240 2.511319 5.648467 6.174133 41 H 4.074541 4.326775 4.903109 10.588657 4.388475 42 H 6.991869 5.963100 8.262732 14.809047 6.906796 43 H 6.631276 5.922500 7.425802 14.614668 6.844022 44 H 3.262285 3.968152 4.053129 10.891615 4.125010 45 H 2.526148 4.200786 2.744777 9.134469 3.761677 46 H 5.590165 6.851046 2.959529 9.580962 6.574125 47 H 6.616995 7.836558 3.473134 10.541919 7.684212 48 H 6.029469 6.810228 4.157806 11.271595 6.880554 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323890 1.554237 0.000000 14 C 4.741923 2.545060 1.562886 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953081 2.505770 1.501871 2.481056 17 C 7.162050 4.732499 4.781467 3.914705 4.691984 18 C 6.617674 4.331327 4.226763 3.662040 4.345549 19 C 10.276602 8.882835 8.851083 8.889262 9.228542 20 C 7.318170 5.298785 5.225766 4.916220 5.464048 21 C 8.292593 6.322786 6.462315 6.129744 6.764066 22 C 9.163278 7.398762 7.523039 7.323995 7.872312 23 C 9.165378 7.597204 7.555394 7.514811 7.903340 24 C 8.293606 6.771889 6.533123 6.569727 6.831546 25 C 7.327805 5.581753 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555857 3.558562 2.529320 3.631784 3.688253 28 C 4.184573 4.691408 3.804238 4.784255 4.697966 29 C 4.495104 5.048621 4.346950 5.135724 5.138535 30 C 4.203061 4.366668 3.844397 4.425734 4.666691 31 C 3.554306 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157675 6.595073 7.551891 33 H 1.080665 2.847929 3.525246 4.801867 5.820943 34 H 4.360292 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080585 5.685859 5.840305 4.953290 5.697778 37 H 8.532657 6.468036 6.753790 6.299237 7.052738 38 H 9.994893 8.253500 8.483000 8.258005 8.858137 39 H 8.549803 7.241485 6.880633 7.045291 7.165093 40 H 6.794000 5.116309 4.578761 4.582250 4.736418 41 H 3.860278 3.802167 2.722791 3.875185 3.838270 42 H 5.319189 6.093753 5.431267 6.189513 6.109928 43 H 4.867418 5.049420 4.694513 5.099549 5.380123 44 H 2.728883 1.090528 2.193458 2.811999 4.226494 45 H 3.310095 1.091126 2.181745 2.752682 4.187711 46 H 5.986663 4.210568 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420473 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201588 7.933837 12.642358 9.045035 31 C 4.513858 6.829842 6.574512 11.406907 7.713147 32 H 6.755942 7.922144 7.025862 8.792121 7.098737 33 H 5.677229 7.564796 7.155650 11.189752 8.006921 34 H 2.414120 4.133192 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611604 2.942187 37 H 4.824489 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648539 6.840813 42 H 7.644920 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765171 8.638859 13.542564 9.826035 44 H 3.360263 5.081027 4.953755 9.799815 6.063665 45 H 2.558338 3.871798 3.485469 8.044569 4.414994 46 H 2.756293 4.798091 4.169255 8.518657 5.050779 47 H 2.703064 4.532841 4.421249 9.433382 5.597160 48 H 3.435157 5.726937 5.397136 10.189866 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850092 6.650123 27 C 8.627746 9.521516 9.269801 8.058638 6.990212 28 C 10.014046 10.905859 10.628784 9.396877 8.355504 29 C 10.780566 11.773508 11.623182 10.445103 9.320358 30 C 10.267464 11.363724 11.377370 10.291978 9.074169 31 C 8.911805 10.034680 10.111073 9.076996 7.824284 32 H 7.857792 8.289040 8.012363 7.262576 6.775657 33 H 9.011312 9.968475 10.027313 9.136185 8.088043 34 H 5.030848 5.921351 5.768618 4.661696 3.471568 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175346 8.952795 8.569350 7.307111 6.342392 42 H 11.859157 12.839652 12.659853 11.461980 10.360770 43 H 11.003043 12.152179 12.248666 11.208365 9.957000 44 H 7.009264 8.164460 8.485025 7.726636 6.497988 45 H 5.333808 6.431466 6.739752 6.042067 4.861276 46 H 6.415248 7.394213 7.256323 6.089863 4.862517 47 H 6.811411 7.960729 8.092709 7.110424 5.798607 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510010 5.415656 6.192549 6.978518 7.052481 33 H 3.027616 3.504121 3.871782 3.856802 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062022 4.101708 36 H 7.271858 8.290300 9.587221 10.018907 9.199187 37 H 8.272496 9.073948 10.447284 11.099688 10.461632 38 H 9.975706 10.540546 11.925858 12.764761 12.310676 39 H 8.076084 8.098267 9.380647 10.521394 10.511079 40 H 5.840844 6.068441 7.411623 8.423088 8.265748 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958911 4.029722 45 H 3.453155 4.465318 5.684102 6.108456 5.413441 46 H 3.330105 3.685635 4.786436 5.491670 5.258171 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207546 3.967098 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367488 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980540 4.932099 0.000000 35 H 2.821927 7.100080 4.716067 3.479359 0.000000 36 H 7.828975 8.726849 8.489353 5.173016 5.219205 37 H 9.082140 8.318491 9.186200 5.559773 6.815245 38 H 10.966869 9.037774 10.804997 6.943631 8.936747 39 H 9.374897 7.315651 9.416716 4.961799 8.060793 40 H 7.074129 6.428952 7.512106 2.703591 5.604223 41 H 3.371227 5.059665 4.087974 3.175953 4.531265 42 H 3.392061 7.736217 4.618914 6.934166 6.071245 43 H 2.137743 7.857224 3.942994 6.552919 4.572526 44 H 2.796426 5.163138 2.685922 3.641471 2.566117 45 H 4.096031 4.612443 3.793745 2.552435 3.055016 46 H 4.260370 7.308491 6.156637 2.616855 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765517 5.621146 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727035 2.462672 0.000000 39 H 6.304073 4.963808 4.307660 0.000000 40 H 4.757202 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732873 9.992844 7.244899 5.378726 42 H 11.087040 12.184214 13.835378 11.496067 9.443889 43 H 9.714280 11.113976 13.068403 11.479270 9.188702 44 H 5.967035 7.011922 8.965503 8.253128 6.074414 45 H 4.770643 5.427619 7.243595 6.627004 4.574458 46 H 5.814314 6.861340 8.425341 6.309375 3.968372 47 H 5.432839 7.012122 8.900827 7.515779 5.117368 48 H 6.732157 8.111853 9.907823 8.018688 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523950 6.455654 6.093238 4.759035 4.400001 47 H 4.917070 6.926144 6.014927 4.912510 4.844437 48 H 3.562910 5.188881 4.586887 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970326054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426291471 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 363. 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 4.00D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3094 1478. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000237 -0.000003012 -0.000001949 2 9 -0.000000484 -0.000001570 -0.000000810 3 9 0.000002064 0.000002702 0.000001353 4 8 0.000000636 0.000000654 0.000000523 5 7 -0.000001902 0.000000654 0.000000881 6 7 -0.000002379 0.000001540 0.000001421 7 7 -0.000002919 0.000002274 0.000002037 8 7 0.000000521 -0.000000860 -0.000000655 9 7 0.000000172 0.000001850 0.000001254 10 6 -0.000002668 0.000002155 0.000001925 11 6 -0.000002323 0.000001131 0.000001032 12 6 -0.000001434 -0.000000242 0.000000087 13 6 0.000000088 -0.000000212 -0.000000115 14 6 0.000000781 -0.000001241 -0.000000993 15 6 0.000002306 -0.000001196 -0.000001247 16 6 0.000000373 -0.000001572 -0.000001054 17 6 -0.000000333 -0.000002593 -0.000001534 18 6 -0.000000007 -0.000001424 -0.000001012 19 6 -0.000000193 0.000001452 0.000000609 20 6 0.000000020 -0.000000721 -0.000000526 21 6 -0.000000683 -0.000001164 -0.000000443 22 6 -0.000000660 -0.000000468 -0.000000176 23 6 0.000000209 0.000000571 0.000000415 24 6 0.000000786 0.000001039 0.000000660 25 6 0.000000817 0.000000363 0.000000097 26 6 0.000000458 0.000000231 -0.000000016 27 6 0.000001106 0.000001322 0.000000651 28 6 0.000001643 0.000001611 0.000000652 29 6 0.000001093 0.000000935 0.000000403 30 6 0.000000413 -0.000000140 -0.000000182 31 6 0.000000268 -0.000000557 -0.000000343 32 1 -0.000002994 0.000003040 0.000002571 33 1 -0.000002273 0.000000701 0.000000905 34 1 0.000000532 0.000000526 0.000000105 35 1 0.000000375 -0.000001947 -0.000001333 36 1 -0.000000759 -0.000003184 -0.000001902 37 1 -0.000001336 -0.000001960 -0.000000997 38 1 -0.000001280 -0.000000771 -0.000000277 39 1 0.000001339 0.000001914 0.000000928 40 1 0.000001322 0.000000684 0.000000189 41 1 0.000001465 0.000001887 0.000000907 42 1 0.000001399 0.000001226 0.000000490 43 1 0.000000186 -0.000000745 -0.000000519 44 1 -0.000001829 -0.000000997 -0.000000276 45 1 -0.000001716 -0.000000688 -0.000000118 46 1 0.000002701 -0.000000400 -0.000000786 47 1 0.000002734 -0.000001882 -0.000001745 48 1 0.000002603 -0.000000918 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003184 RMS 0.000001354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000049 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -1.18D-11 DEPred=-9.40D-12 R= 1.26D+00 Trust test= 1.26D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-3.61200871D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976503D-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 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 -0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 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-0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000021 0.000004 NO Predicted change in Energy=-1.096580D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983385 6.705346 2 9 0 -2.015821 10.796395 2.824373 3 9 0 2.461900 9.478485 0.052733 4 8 0 1.049061 8.394237 4.505519 5 7 0 1.083589 11.158336 5.096603 6 7 0 2.107065 10.873409 5.928150 7 7 0 2.704452 12.485577 4.457018 8 7 0 -0.529292 7.361555 6.476197 9 7 0 3.815249 4.266441 11.913518 10 6 0 3.051371 11.696179 5.506355 11 6 0 1.457812 12.111873 4.225239 12 6 0 -0.144641 10.403718 5.144053 13 6 0 -0.084436 9.167521 4.203922 14 6 0 -1.387742 8.321472 4.371863 15 6 0 -1.376301 7.099210 3.446650 16 6 0 -1.519538 7.873715 5.799364 17 6 0 -2.201486 7.296346 8.061287 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016504 4.738427 11.211703 20 6 0 0.111995 6.451378 8.664037 21 6 0 -0.089779 6.418168 10.052225 22 6 0 0.857424 5.854158 10.892026 23 6 0 2.034944 5.317661 10.349718 24 6 0 2.252422 5.352699 8.965000 25 6 0 1.295664 5.916005 8.134339 26 6 0 0.061835 9.644873 2.768030 27 6 0 1.202547 9.324511 2.032174 28 6 0 1.349004 9.801970 0.737663 29 6 0 0.392140 10.601091 0.127928 30 6 0 -0.751302 10.927087 0.851520 31 6 0 -0.895477 10.448479 2.144772 32 1 0 4.023662 11.731591 5.978962 33 1 0 0.798783 12.498474 3.461003 34 1 0 0.851649 7.943417 5.351500 35 1 0 -2.242824 8.955951 4.124740 36 1 0 -2.739600 7.103854 8.978919 37 1 0 -0.985791 6.852581 10.484246 38 1 0 0.697610 5.833784 11.965111 39 1 0 3.164685 4.936685 8.549749 40 1 0 1.455259 5.938361 7.061682 41 1 0 1.971916 8.707464 2.479578 42 1 0 0.541085 10.957471 -0.885622 43 1 0 -1.532124 11.548538 0.425906 44 1 0 -0.974357 11.057418 4.872946 45 1 0 -0.277749 10.078351 6.176998 46 1 0 -0.497674 6.482886 3.650285 47 1 0 -2.273081 6.493713 3.600655 48 1 0 -1.346264 7.412250 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892339 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622499 4.241475 4.795728 0.000000 5 N 5.413717 3.860100 5.492019 2.826803 0.000000 6 N 5.915546 5.161157 6.049153 3.047876 1.349132 7 N 7.603654 5.272555 5.338461 4.413812 2.190396 8 N 2.553814 5.229121 7.395236 2.727857 4.349737 9 N 9.344982 12.619597 13.025943 8.920143 10.071271 10 C 7.196426 5.803366 5.916725 3.989203 2.080706 11 C 6.559605 3.969764 5.035150 3.750527 1.344824 12 C 4.052622 3.006064 5.794105 2.422946 1.442306 13 C 4.016752 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900280 2.441551 3.831517 15 C 3.744738 3.803339 5.649019 2.946300 5.024929 16 C 1.735412 4.199872 7.172928 2.922786 4.249574 17 C 1.715008 6.301593 9.520811 4.941145 5.873332 18 C 2.541795 6.309950 8.755333 4.027016 5.291356 19 C 8.184294 11.505241 12.136653 7.887248 9.074461 20 C 3.980050 7.583432 9.425497 4.684663 5.985485 21 C 4.700577 8.667199 10.764128 5.997313 6.957311 22 C 6.075184 9.887783 11.541246 6.875769 7.859541 23 C 6.759743 10.151651 11.114075 6.677720 7.912887 24 C 6.290351 9.249812 9.823161 5.530461 7.073619 25 C 4.973048 7.935985 8.908632 4.401225 6.062577 26 C 5.254621 2.376095 3.627787 2.357451 2.959190 27 C 6.423533 3.626557 2.351142 2.646961 3.573204 28 C 7.602385 4.082314 1.346221 4.033412 4.572804 29 C 7.848040 3.620392 2.355802 4.946215 5.047411 30 C 6.926011 2.346963 3.614025 4.796701 4.630446 31 C 5.593401 1.355755 4.073021 3.684327 3.624073 32 H 7.990434 6.877599 6.529608 4.707146 3.122692 33 H 6.731218 3.350278 4.847947 4.242454 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233338 35 H 2.858691 2.264888 6.244094 3.361105 4.106098 36 H 2.451174 7.213677 10.600532 6.002529 6.791757 37 H 4.426988 8.676881 11.295947 6.500962 7.200594 38 H 6.776863 10.749106 12.581785 7.894615 8.699208 39 H 7.115728 9.692975 9.660287 5.725935 7.413779 40 H 4.911155 7.321453 7.916513 3.567954 5.589974 41 H 6.561846 4.514926 2.593094 2.248156 3.693875 42 H 8.886860 4.508634 2.599507 5.991044 6.010132 43 H 7.367734 2.559751 4.514045 5.766747 5.367460 44 H 4.110095 2.312883 6.126610 3.364782 2.072522 45 H 3.472012 3.844031 6.735884 2.718549 2.046182 46 H 4.221923 4.646854 5.538508 2.603282 5.143157 47 H 3.518563 4.379711 6.626965 3.932862 5.938333 48 H 4.645931 3.475779 4.927471 3.337082 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425365 6.386688 0.000000 9 N 9.077144 11.152912 7.617035 0.000000 10 C 1.321581 1.358163 5.705323 9.840542 0.000000 11 C 2.203459 1.321926 5.619690 11.234676 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268898 4.341826 2.936433 9.933076 4.233643 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704057 6.832740 3.156644 10.327857 6.706623 16 C 4.708184 6.396347 1.304223 8.880048 5.965760 17 C 5.992433 7.999193 2.304994 7.760226 7.312914 18 C 5.202771 7.317327 1.376160 6.856218 6.506597 19 C 8.147454 10.283067 6.471359 1.163318 8.997918 20 C 5.569537 7.799449 2.454856 5.389542 6.791085 21 C 6.456260 8.713640 3.724397 4.831520 7.641280 22 C 7.168999 9.423192 4.867728 3.508991 8.243062 23 C 7.100831 9.303288 5.075133 2.592300 8.073214 24 C 6.302525 8.450099 4.238818 3.509436 7.269133 25 C 5.486482 7.659415 2.858236 4.832346 6.587808 26 C 3.959624 4.231513 4.394710 11.254137 4.543523 27 C 4.289040 4.257690 5.157693 11.404001 4.594876 28 C 5.353858 4.782530 6.512633 12.713150 5.406154 29 C 6.054560 5.257290 7.186386 13.811068 6.099033 30 C 5.826260 5.231705 6.663279 13.696181 6.059645 31 C 4.848688 4.738749 5.331457 12.483467 5.332411 32 H 2.100572 2.150610 6.330391 9.538913 1.081648 33 H 3.230984 2.150299 6.102714 12.178278 3.146632 34 H 3.239359 4.986401 1.873634 8.084748 4.352698 35 H 5.084335 6.086395 3.317776 10.925054 6.119331 36 H 6.856157 8.890907 3.348953 7.721971 8.165996 37 H 6.818418 9.037478 4.065944 5.637458 8.033587 38 H 7.989323 10.229624 5.828169 3.489828 9.034567 39 H 6.575411 8.599304 4.881094 3.491046 7.413896 40 H 5.105335 7.156172 2.511318 5.648467 6.174066 41 H 4.074583 4.326779 4.903108 10.588663 4.388510 42 H 6.991914 5.963143 8.262729 14.809052 6.906851 43 H 6.631303 5.922540 7.425800 14.614669 6.844061 44 H 3.262281 3.968157 4.053135 10.891618 4.125010 45 H 2.526139 4.200784 2.744772 9.134473 3.761671 46 H 5.590172 6.851038 2.959533 9.580968 6.574127 47 H 6.616997 7.836557 3.473138 10.541926 7.684213 48 H 6.029483 6.810233 4.157809 11.271601 6.880567 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323883 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810782 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953082 2.505770 1.501871 2.481056 17 C 7.162054 4.732507 4.781470 3.914705 4.691979 18 C 6.617665 4.331331 4.226765 3.662041 4.345549 19 C 10.276571 8.882834 8.851084 8.889264 9.228547 20 C 7.318153 5.298787 5.225767 4.916220 5.464049 21 C 8.292592 6.322798 6.462323 6.129747 6.764066 22 C 9.163270 7.398772 7.523045 7.323997 7.872313 23 C 9.165350 7.597204 7.555395 7.514813 7.903344 24 C 8.293562 6.771879 6.533118 6.569728 6.831553 25 C 7.327764 5.581743 5.284430 5.209910 5.523929 26 C 3.187209 2.502791 1.520213 2.534747 3.001527 27 C 3.555852 3.558566 2.529321 3.631780 3.688247 28 C 4.184576 4.691412 3.804238 4.784251 4.697958 29 C 4.495117 5.048624 4.346950 5.135720 5.138528 30 C 4.203080 4.366668 3.844396 4.425731 4.666687 31 C 3.554320 3.092159 2.557097 3.118721 3.625422 32 H 3.131094 4.453658 5.157683 6.595072 7.551898 33 H 1.080665 2.847931 3.525231 4.801865 5.820932 34 H 4.360267 2.662464 1.921359 2.473356 3.050394 35 H 4.864633 2.745433 2.170177 1.093068 2.158276 36 H 8.080593 5.685869 5.840308 4.953289 5.697772 37 H 8.532673 6.468057 6.753802 6.299240 7.052735 38 H 9.994895 8.253515 8.483009 8.258008 8.858136 39 H 8.549744 7.241468 6.880623 7.045290 7.165102 40 H 6.793944 5.116288 4.578747 4.582249 4.736429 41 H 3.860264 3.802172 2.722792 3.875181 3.838263 42 H 5.319205 6.093755 5.431267 6.189508 6.109921 43 H 4.867442 5.049419 4.694512 5.099546 5.380120 44 H 2.728891 1.090528 2.193459 2.812006 4.226499 45 H 3.310098 1.091126 2.181744 2.752676 4.187708 46 H 5.986651 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716842 1.403169 22 C 5.971915 4.410206 3.771789 2.451260 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451290 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202887 6.705507 27 C 4.868909 7.214645 6.516518 10.420477 7.309295 28 C 6.129234 8.515844 7.875813 11.752682 8.693909 29 C 6.577102 8.976994 8.524247 12.810471 9.495459 30 C 5.864676 8.201588 7.933836 12.642360 9.045035 31 C 4.513857 6.829843 6.574512 11.406907 7.713147 32 H 6.755925 7.922117 7.025828 8.792058 7.098691 33 H 5.677230 7.564811 7.155649 11.189726 8.006911 34 H 2.414118 4.133192 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746920 2.727942 4.584453 2.163160 38 H 6.862470 5.077763 4.648322 2.672957 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026800 2.681295 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648545 6.840815 42 H 7.644917 10.048518 9.604235 13.825682 10.568112 43 H 6.509879 8.765171 8.638858 13.542564 9.826035 44 H 3.360273 5.081046 4.953767 9.799819 6.063674 45 H 2.558333 3.871803 3.485471 8.044572 4.414997 46 H 2.756292 4.798086 4.169254 8.518663 5.050782 47 H 2.703063 4.532834 4.421247 9.433387 5.597161 48 H 3.435157 5.726933 5.397136 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968319 9.000100 8.949856 7.850087 6.650117 27 C 8.627755 9.521525 9.269804 8.058635 6.990207 28 C 10.014054 10.905868 10.628788 9.396874 8.355500 29 C 10.780573 11.773515 11.623185 10.445099 9.320353 30 C 10.267470 11.363730 11.377371 10.291973 9.074164 31 C 8.911811 10.034685 10.111073 9.076991 7.824278 32 H 7.857756 8.288997 8.012304 7.262505 6.775593 33 H 9.011319 9.968474 10.027291 9.136146 8.088007 34 H 5.030854 5.921357 5.768619 4.661691 3.471561 35 H 6.797869 8.064045 8.383722 7.524545 6.151345 36 H 2.940017 4.261491 5.278811 5.290277 4.290414 37 H 1.085446 2.135551 3.391005 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175356 8.952805 8.569354 7.307108 6.342387 42 H 11.859164 12.839660 12.659855 11.461976 10.360765 43 H 11.003048 12.152184 12.248667 11.208360 9.956994 44 H 7.009283 8.164475 8.485030 7.726631 6.497984 45 H 5.333822 6.431478 6.739756 6.042062 4.861268 46 H 6.415248 7.394214 7.256328 6.089873 4.862525 47 H 6.811407 7.960727 8.092714 7.110435 5.798618 48 H 7.818390 8.910810 8.889418 7.764967 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510041 5.415705 6.192613 6.978580 7.052529 33 H 3.027596 3.504086 3.871751 3.856787 3.417809 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008918 5.062018 4.101705 36 H 7.271860 8.290301 9.587221 10.018907 9.199187 37 H 8.272508 9.073961 10.447298 11.099699 10.461643 38 H 9.975716 10.540558 11.925871 12.764772 12.310685 39 H 8.076075 8.098258 9.380639 10.521386 10.511070 40 H 5.840832 6.068428 7.411611 8.423076 8.265737 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906600 4.958905 4.029715 45 H 3.453155 4.465323 5.684107 6.108457 5.413438 46 H 3.330103 3.685630 4.786429 5.491664 5.258168 47 H 4.009353 4.749057 5.679858 6.002815 5.434000 48 H 2.665141 3.207538 3.967088 4.283919 3.886528 31 32 33 34 35 31 C 0.000000 32 H 6.367521 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980526 4.932071 0.000000 35 H 2.821925 7.100082 4.716078 3.479358 0.000000 36 H 7.828976 8.726821 8.489374 5.173017 5.219205 37 H 9.082151 8.318470 9.186226 5.559783 6.815248 38 H 10.966877 9.037739 10.805007 6.943639 8.936749 39 H 9.374888 7.315568 9.416660 4.961791 8.060791 40 H 7.074117 6.428880 7.512053 2.703575 5.604221 41 H 3.371227 5.059713 4.087932 3.175956 4.531262 42 H 3.392060 7.736286 4.618901 6.934167 6.071241 43 H 2.137743 7.857270 3.943009 6.552919 4.572524 44 H 2.796420 5.163136 2.685936 3.641472 2.566123 45 H 4.096026 4.612435 3.793751 2.552436 3.055006 46 H 4.260369 7.308497 6.156616 2.616860 3.063773 47 H 4.433685 8.528815 6.746333 3.864070 2.517577 48 H 3.080084 7.765535 5.621134 3.718299 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324864 0.000000 38 H 4.727032 2.462671 0.000000 39 H 6.304077 4.963808 4.307660 0.000000 40 H 4.757207 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732887 9.992858 7.244891 5.378712 42 H 11.087039 12.184226 13.835390 11.496059 9.443878 43 H 9.714280 11.113986 13.068411 11.479261 9.188692 44 H 5.967056 7.011952 8.965524 8.253116 6.074401 45 H 4.770650 5.427642 7.243613 6.626992 4.574440 46 H 5.814307 6.861337 8.425340 6.309387 3.968386 47 H 5.432828 7.012112 8.900822 7.515795 5.117387 48 H 6.732151 8.111851 9.907824 8.018697 5.635107 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955473 4.508710 0.000000 45 H 4.539959 7.164073 6.067121 1.773242 0.000000 46 H 3.523943 6.455647 6.093236 4.759040 4.400001 47 H 4.917063 6.926135 6.014923 4.912516 4.844432 48 H 3.562902 5.188872 4.586884 4.420660 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969415144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425380929 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000013 -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 4.22D-15 for 2400. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 2400 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2199 1151. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000176 -0.000003057 -0.000001845 2 9 -0.000000501 -0.000001543 -0.000000993 3 9 0.000002197 0.000002693 0.000001277 4 8 0.000000623 0.000000883 0.000000185 5 7 -0.000002226 0.000000736 0.000000773 6 7 -0.000002053 0.000001287 0.000001313 7 7 -0.000002726 0.000002033 0.000001860 8 7 0.000000368 -0.000000945 -0.000000679 9 7 0.000000043 0.000001901 0.000001138 10 6 -0.000002767 0.000002471 0.000002063 11 6 -0.000002354 0.000001225 0.000001386 12 6 -0.000001431 -0.000000500 0.000000009 13 6 0.000000216 -0.000000079 -0.000000119 14 6 0.000000742 -0.000001331 -0.000000936 15 6 0.000002300 -0.000001028 -0.000001075 16 6 0.000000319 -0.000001670 -0.000001185 17 6 -0.000000441 -0.000002553 -0.000001649 18 6 -0.000000001 -0.000001410 -0.000000788 19 6 0.000000259 0.000001248 0.000000969 20 6 0.000000010 -0.000000716 -0.000000391 21 6 -0.000000752 -0.000001072 -0.000000687 22 6 -0.000000653 -0.000000476 -0.000000167 23 6 -0.000000054 0.000000667 0.000000427 24 6 0.000000769 0.000001049 0.000000436 25 6 0.000000734 0.000000360 0.000000071 26 6 0.000000555 0.000000207 0.000000102 27 6 0.000001289 0.000001280 0.000000538 28 6 0.000001319 0.000001673 0.000000880 29 6 0.000001183 0.000000927 0.000000350 30 6 0.000000542 -0.000000179 -0.000000217 31 6 0.000000062 -0.000000419 -0.000000357 32 1 -0.000003014 0.000003037 0.000002500 33 1 -0.000002299 0.000000741 0.000000913 34 1 0.000000567 0.000000376 0.000000286 35 1 0.000000342 -0.000001976 -0.000001329 36 1 -0.000000650 -0.000003192 -0.000001908 37 1 -0.000001303 -0.000001935 -0.000000999 38 1 -0.000001248 -0.000000760 -0.000000231 39 1 0.000001368 0.000001868 0.000000954 40 1 0.000001311 0.000000691 0.000000165 41 1 0.000001462 0.000001873 0.000000938 42 1 0.000001376 0.000001223 0.000000544 43 1 0.000000161 -0.000000753 -0.000000508 44 1 -0.000001830 -0.000001021 -0.000000321 45 1 -0.000001697 -0.000000580 -0.000000023 46 1 0.000002725 -0.000000412 -0.000000796 47 1 0.000002727 -0.000001925 -0.000001764 48 1 0.000002609 -0.000000917 -0.000001113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003192 RMS 0.000001353 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 0.000000049 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= -3.18D-11 DEPred=-1.10D-11 R= 2.90D+00 Trust test= 2.90D+00 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-3.67453336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976479D-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 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 -0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10825 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 -0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 -0.00000 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D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000021 0.000004 NO Predicted change in Energy=-1.142971D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983393 6.705351 2 9 0 -2.015820 10.796386 2.824369 3 9 0 2.461922 9.478500 0.052751 4 8 0 1.049063 8.394232 4.505522 5 7 0 1.083581 11.158343 5.096596 6 7 0 2.107078 10.873411 5.928115 7 7 0 2.704420 12.485607 4.456995 8 7 0 -0.529294 7.361546 6.476198 9 7 0 3.815243 4.266424 11.913516 10 6 0 3.051368 11.696196 5.506312 11 6 0 1.457777 12.111898 4.225239 12 6 0 -0.144641 10.403713 5.144057 13 6 0 -0.084435 9.167517 4.203926 14 6 0 -1.387741 8.321467 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201485 7.296354 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738412 11.211702 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089772 6.418182 10.052229 22 6 0 0.857431 5.854169 10.892029 23 6 0 2.034938 5.317649 10.349718 24 6 0 2.252407 5.352669 8.964998 25 6 0 1.295650 5.915979 8.134338 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202558 9.324516 2.032185 28 6 0 1.349020 9.801978 0.737676 29 6 0 0.392156 10.601097 0.127937 30 6 0 -0.751291 10.927087 0.851524 31 6 0 -0.895472 10.448476 2.144773 32 1 0 4.023669 11.731608 5.978898 33 1 0 0.798728 12.498505 3.461023 34 1 0 0.851650 7.943409 5.351502 35 1 0 -2.242823 8.955945 4.124740 36 1 0 -2.739597 7.103868 8.978926 37 1 0 -0.985774 6.852613 10.484251 38 1 0 0.697625 5.833809 11.965115 39 1 0 3.164661 4.936639 8.549745 40 1 0 1.455237 5.938321 7.061679 41 1 0 1.971927 8.707471 2.479592 42 1 0 0.541106 10.957480 -0.885612 43 1 0 -1.532113 11.548535 0.425907 44 1 0 -0.974364 11.057406 4.872955 45 1 0 -0.277739 10.078346 6.177003 46 1 0 -0.497669 6.482883 3.650289 47 1 0 -2.273076 6.493707 3.600656 48 1 0 -1.346258 7.412245 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413712 3.860092 5.492000 2.826812 0.000000 6 N 5.915558 5.161149 6.049099 3.047867 1.349132 7 N 7.603649 5.272532 5.338432 4.413831 2.190396 8 N 2.553814 5.229124 7.395237 2.727859 4.349751 9 N 9.344982 12.619600 13.025934 8.920141 10.071292 10 C 7.196434 5.803349 5.916667 3.989207 2.080706 11 C 6.559592 3.969746 5.035151 3.750552 1.344824 12 C 4.052612 3.006070 5.794100 2.422946 1.442306 13 C 4.016749 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744745 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199873 7.172932 2.922787 4.249579 17 C 1.715008 6.301592 9.520812 4.941143 5.873333 18 C 2.541795 6.309951 8.755333 4.027016 5.291366 19 C 8.184294 11.505244 12.136646 7.887247 9.074481 20 C 3.980050 7.583434 9.425495 4.684663 5.985499 21 C 4.700578 8.667197 10.764119 5.997306 6.957312 22 C 6.075185 9.887782 11.541236 6.875763 7.859546 23 C 6.759742 10.151654 11.114069 6.677720 7.912906 24 C 6.290350 9.249819 9.823163 5.530467 7.073651 25 C 4.973047 7.935992 8.908636 4.401232 6.062609 26 C 5.254620 2.376096 3.627787 2.357450 2.959180 27 C 6.423534 3.626557 2.351142 2.646958 3.573191 28 C 7.602387 4.082313 1.346221 4.033409 4.572785 29 C 7.848043 3.620391 2.355802 4.946214 5.047392 30 C 6.926012 2.346963 3.614024 4.796700 4.630429 31 C 5.593400 1.355755 4.073021 3.684327 3.624061 32 H 7.990449 6.877581 6.529530 4.707143 3.122693 33 H 6.731194 3.350256 4.847985 4.242488 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233352 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213676 10.600532 6.002527 6.791756 37 H 4.426989 8.676874 11.295933 6.500950 7.200581 38 H 6.776864 10.749102 12.581770 7.894606 8.699206 39 H 7.115727 9.692985 9.660294 5.725946 7.413821 40 H 4.911152 7.321464 7.916525 3.567971 5.590019 41 H 6.561848 4.514926 2.593094 2.248153 3.693865 42 H 8.886863 4.508634 2.599507 5.991042 6.010111 43 H 7.367734 2.559750 4.514045 5.766746 5.367443 44 H 4.110073 2.312891 6.126612 3.364782 2.072521 45 H 3.472010 3.844043 6.735876 2.718546 2.046183 46 H 4.221930 4.646853 5.538518 2.603279 5.143159 47 H 3.518574 4.379709 6.626977 3.932860 5.938334 48 H 4.645936 3.475776 4.927483 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425387 6.386711 0.000000 9 N 9.077176 11.152964 7.617035 0.000000 10 C 1.321581 1.358163 5.705349 9.840594 0.000000 11 C 2.203459 1.321926 5.619707 11.234710 2.086501 12 C 2.430144 3.594924 3.343252 9.958543 3.466441 13 C 3.268888 4.341828 2.936435 9.933074 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690470 15 C 5.704050 6.832742 3.156641 10.327851 6.706619 16 C 4.708198 6.396356 1.304223 8.880048 5.965774 17 C 5.992453 7.999200 2.304994 7.760226 7.312933 18 C 5.202795 7.317347 1.376159 6.856218 6.506625 19 C 8.147487 10.283116 6.471358 1.163318 8.997969 20 C 5.569566 7.799479 2.454855 5.389542 6.791122 21 C 6.456278 8.713656 3.724395 4.831521 7.641306 22 C 7.169020 9.423216 4.867727 3.508992 8.243094 23 C 7.100864 9.303333 5.075132 2.592301 8.073263 24 C 6.302568 8.450160 4.238818 3.509436 7.269194 25 C 5.486525 7.659470 2.858236 4.832346 6.587866 26 C 3.959598 4.231499 4.394711 11.254135 4.543497 27 C 4.288998 4.257674 5.157694 11.403996 4.594837 28 C 5.353810 4.782500 6.512634 12.713144 5.406102 29 C 6.054517 5.257250 7.186388 13.811063 6.098981 30 C 5.826228 5.231667 6.663281 13.696179 6.059603 31 C 4.848665 4.738722 5.331459 12.483466 5.332381 32 H 2.100572 2.150609 6.330421 9.538979 1.081648 33 H 3.230984 2.150299 6.102726 12.178307 3.146632 34 H 3.239366 4.986427 1.873636 8.084746 4.352716 35 H 5.084337 6.086388 3.317776 10.925054 6.119328 36 H 6.856177 8.890911 3.348953 7.721971 8.166015 37 H 6.818426 9.037476 4.065942 5.637459 8.033598 38 H 7.989338 10.229639 5.828167 3.489829 9.034591 39 H 6.575461 8.599381 4.881095 3.491045 7.413970 40 H 5.105387 7.156241 2.511319 5.648467 6.174134 41 H 4.074540 4.326774 4.903109 10.588656 4.388474 42 H 6.991867 5.963099 8.262732 14.809047 6.906794 43 H 6.631275 5.922498 7.425802 14.614668 6.844020 44 H 3.262285 3.968152 4.053129 10.891615 4.125010 45 H 2.526148 4.200786 2.744777 9.134469 3.761677 46 H 5.590164 6.851047 2.959529 9.580961 6.574125 47 H 6.616995 7.836558 3.473134 10.541919 7.684212 48 H 6.029469 6.810228 4.157806 11.271595 6.880554 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741923 2.545060 1.562886 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953081 2.505770 1.501871 2.481056 17 C 7.162050 4.732499 4.781467 3.914705 4.691984 18 C 6.617674 4.331328 4.226763 3.662040 4.345549 19 C 10.276603 8.882834 8.851083 8.889262 9.228542 20 C 7.318171 5.298785 5.225766 4.916219 5.464048 21 C 8.292594 6.322786 6.462315 6.129744 6.764066 22 C 9.163279 7.398762 7.523039 7.323995 7.872312 23 C 9.165379 7.597204 7.555394 7.514811 7.903340 24 C 8.293607 6.771889 6.533123 6.569727 6.831546 25 C 7.327806 5.581753 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555857 3.558562 2.529320 3.631784 3.688253 28 C 4.184573 4.691408 3.804238 4.784255 4.697966 29 C 4.495103 5.048621 4.346950 5.135724 5.138535 30 C 4.203060 4.366668 3.844397 4.425734 4.666691 31 C 3.554306 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453659 5.157675 6.595073 7.551891 33 H 1.080665 2.847929 3.525247 4.801867 5.820943 34 H 4.360293 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080585 5.685859 5.840305 4.953290 5.697778 37 H 8.532658 6.468036 6.753790 6.299237 7.052738 38 H 9.994894 8.253500 8.483000 8.258005 8.858137 39 H 8.549804 7.241485 6.880632 7.045290 7.165092 40 H 6.794001 5.116308 4.578760 4.582250 4.736418 41 H 3.860279 3.802167 2.722791 3.875185 3.838271 42 H 5.319188 6.093752 5.431267 6.189513 6.109928 43 H 4.867417 5.049420 4.694513 5.099549 5.380123 44 H 2.728882 1.090528 2.193458 2.811999 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986664 4.210568 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451290 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420473 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976995 8.524248 12.810468 9.495459 30 C 5.864678 8.201588 7.933837 12.642358 9.045035 31 C 4.513858 6.829842 6.574512 11.406907 7.713147 32 H 6.755942 7.922146 7.025863 8.792123 7.098739 33 H 5.677229 7.564795 7.155651 11.189753 8.006921 34 H 2.414120 4.133192 3.109912 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611604 2.942187 37 H 4.824490 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882378 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648539 6.840813 42 H 7.644920 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765171 8.638859 13.542563 9.826035 44 H 3.360263 5.081027 4.953755 9.799815 6.063665 45 H 2.558338 3.871798 3.485469 8.044568 4.414994 46 H 2.756293 4.798091 4.169255 8.518657 5.050779 47 H 2.703064 4.532841 4.421249 9.433381 5.597160 48 H 3.435157 5.726937 5.397136 10.189866 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850092 6.650122 27 C 8.627746 9.521516 9.269800 8.058638 6.990212 28 C 10.014046 10.905859 10.628784 9.396877 8.355504 29 C 10.780566 11.773508 11.623182 10.445103 9.320358 30 C 10.267464 11.363724 11.377370 10.291977 9.074169 31 C 8.911806 10.034680 10.111073 9.076996 7.824284 32 H 7.857794 8.289043 8.012365 7.262578 6.775659 33 H 9.011313 9.968475 10.027314 9.136186 8.088043 34 H 5.030848 5.921351 5.768617 4.661696 3.471567 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175346 8.952795 8.569350 7.307110 6.342391 42 H 11.859157 12.839652 12.659852 11.461979 10.360770 43 H 11.003043 12.152179 12.248666 11.208364 9.956999 44 H 7.009264 8.164460 8.485025 7.726635 6.497988 45 H 5.333808 6.431466 6.739752 6.042067 4.861276 46 H 6.415248 7.394213 7.256323 6.089863 4.862516 47 H 6.811411 7.960729 8.092709 7.110424 5.798607 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382791 2.726834 2.397688 1.386489 32 H 5.510009 5.415654 6.192546 6.978516 7.052479 33 H 3.027616 3.504122 3.871782 3.856802 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062023 4.101708 36 H 7.271858 8.290300 9.587221 10.018907 9.199187 37 H 8.272496 9.073948 10.447285 11.099688 10.461633 38 H 9.975706 10.540546 11.925858 12.764761 12.310676 39 H 8.076084 8.098266 9.380646 10.521394 10.511078 40 H 5.840844 6.068441 7.411623 8.423087 8.265747 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958911 4.029722 45 H 3.453155 4.465318 5.684101 6.108456 5.413441 46 H 3.330105 3.685636 4.786436 5.491670 5.258171 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207546 3.967098 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367487 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980540 4.932100 0.000000 35 H 2.821927 7.100080 4.716067 3.479359 0.000000 36 H 7.828975 8.726851 8.489353 5.173016 5.219205 37 H 9.082140 8.318494 9.186200 5.559773 6.815245 38 H 10.966869 9.037777 10.804998 6.943631 8.936747 39 H 9.374897 7.315652 9.416717 4.961799 8.060793 40 H 7.074128 6.428953 7.512106 2.703590 5.604223 41 H 3.371227 5.059664 4.087975 3.175953 4.531265 42 H 3.392061 7.736214 4.618914 6.934166 6.071246 43 H 2.137743 7.857222 3.942993 6.552919 4.572527 44 H 2.796426 5.163139 2.685922 3.641471 2.566116 45 H 4.096031 4.612443 3.793745 2.552435 3.055017 46 H 4.260370 7.308491 6.156637 2.616855 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765517 5.621147 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727035 2.462672 0.000000 39 H 6.304073 4.963808 4.307660 0.000000 40 H 4.757202 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732873 9.992844 7.244899 5.378725 42 H 11.087040 12.184214 13.835378 11.496066 9.443888 43 H 9.714280 11.113976 13.068403 11.479269 9.188702 44 H 5.967035 7.011923 8.965503 8.253128 6.074414 45 H 4.770643 5.427619 7.243595 6.627004 4.574458 46 H 5.814314 6.861340 8.425341 6.309375 3.968372 47 H 5.432839 7.012122 8.900827 7.515779 5.117368 48 H 6.732157 8.111853 9.907823 8.018688 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523950 6.455654 6.093238 4.759035 4.400002 47 H 4.917070 6.926145 6.014927 4.912509 4.844438 48 H 3.562910 5.188882 4.586887 4.420656 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970371972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426337374 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000013 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 768. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3124 1511. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000288 -0.000002992 -0.000001969 2 9 -0.000000473 -0.000001571 -0.000000818 3 9 0.000002072 0.000002700 0.000001345 4 8 0.000000616 0.000000645 0.000000550 5 7 -0.000001786 0.000000626 0.000000951 6 7 -0.000002504 0.000001602 0.000001321 7 7 -0.000002840 0.000002366 0.000002005 8 7 0.000000459 -0.000000853 -0.000000612 9 7 0.000000110 0.000001888 0.000001200 10 6 -0.000002667 0.000002068 0.000001988 11 6 -0.000002466 0.000001034 0.000001049 12 6 -0.000001386 -0.000000177 0.000000102 13 6 0.000000072 -0.000000200 -0.000000137 14 6 0.000000777 -0.000001231 -0.000001004 15 6 0.000002307 -0.000001206 -0.000001259 16 6 0.000000458 -0.000001600 -0.000001018 17 6 -0.000000292 -0.000002614 -0.000001503 18 6 0.000000066 -0.000001424 -0.000001087 19 6 0.000000137 0.000001254 0.000000902 20 6 0.000000011 -0.000000723 -0.000000531 21 6 -0.000000695 -0.000001151 -0.000000529 22 6 -0.000000870 -0.000000370 -0.000000099 23 6 0.000000101 0.000000636 0.000000299 24 6 0.000000798 0.000001059 0.000000430 25 6 0.000000729 0.000000408 0.000000103 26 6 0.000000470 0.000000225 -0.000000041 27 6 0.000001051 0.000001331 0.000000695 28 6 0.000001671 0.000001592 0.000000659 29 6 0.000001086 0.000000947 0.000000386 30 6 0.000000378 -0.000000133 -0.000000155 31 6 0.000000300 -0.000000590 -0.000000318 32 1 -0.000002972 0.000003050 0.000002574 33 1 -0.000002264 0.000000715 0.000000894 34 1 0.000000537 0.000000538 0.000000081 35 1 0.000000379 -0.000001952 -0.000001331 36 1 -0.000000776 -0.000003184 -0.000001897 37 1 -0.000001318 -0.000001973 -0.000000988 38 1 -0.000001257 -0.000000788 -0.000000232 39 1 0.000001381 0.000001892 0.000000943 40 1 0.000001333 0.000000676 0.000000219 41 1 0.000001466 0.000001890 0.000000898 42 1 0.000001403 0.000001229 0.000000478 43 1 0.000000186 -0.000000742 -0.000000525 44 1 -0.000001819 -0.000001009 -0.000000262 45 1 -0.000001718 -0.000000688 -0.000000145 46 1 0.000002697 -0.000000398 -0.000000786 47 1 0.000002734 -0.000001882 -0.000001745 48 1 0.000002602 -0.000000921 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003184 RMS 0.000001354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000054 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 4.59D-11 DEPred=-1.14D-11 R=-4.02D+00 Trust test=-4.02D+00 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-4.23933614D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -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 0.000023 0.000004 NO Predicted change in Energy=-1.315625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983383 6.705345 2 9 0 -2.015821 10.796396 2.824374 3 9 0 2.461898 9.478485 0.052731 4 8 0 1.049061 8.394237 4.505518 5 7 0 1.083590 11.158335 5.096604 6 7 0 2.107064 10.873407 5.928153 7 7 0 2.704456 12.485573 4.457021 8 7 0 -0.529292 7.361555 6.476196 9 7 0 3.815250 4.266444 11.913519 10 6 0 3.051371 11.696176 5.506359 11 6 0 1.457815 12.111871 4.225240 12 6 0 -0.144641 10.403718 5.144053 13 6 0 -0.084437 9.167521 4.203922 14 6 0 -1.387742 8.321472 4.371862 15 6 0 -1.376302 7.099210 3.446649 16 6 0 -1.519538 7.873715 5.799363 17 6 0 -2.201486 7.296345 8.061286 18 6 0 -0.888085 7.035865 7.764221 19 6 0 3.016505 4.738429 11.211703 20 6 0 0.111995 6.451378 8.664036 21 6 0 -0.089780 6.418167 10.052225 22 6 0 0.857424 5.854158 10.892026 23 6 0 2.034944 5.317662 10.349718 24 6 0 2.252424 5.352702 8.965000 25 6 0 1.295665 5.916008 8.134339 26 6 0 0.061834 9.644874 2.768030 27 6 0 1.202546 9.324511 2.032173 28 6 0 1.349002 9.801970 0.737662 29 6 0 0.392139 10.601091 0.127927 30 6 0 -0.751303 10.927088 0.851520 31 6 0 -0.895478 10.448480 2.144772 32 1 0 4.023662 11.731588 5.978968 33 1 0 0.798788 12.498472 3.461002 34 1 0 0.851649 7.943417 5.351499 35 1 0 -2.242824 8.955951 4.124740 36 1 0 -2.739600 7.103852 8.978917 37 1 0 -0.985793 6.852579 10.484245 38 1 0 0.697609 5.833783 11.965110 39 1 0 3.164688 4.936690 8.549750 40 1 0 1.455261 5.938364 7.061682 41 1 0 1.971915 8.707464 2.479577 42 1 0 0.541084 10.957471 -0.885623 43 1 0 -1.532125 11.548539 0.425906 44 1 0 -0.974356 11.057419 4.872945 45 1 0 -0.277750 10.078351 6.176997 46 1 0 -0.497675 6.482887 3.650284 47 1 0 -2.273082 6.493714 3.600655 48 1 0 -1.346265 7.412250 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892340 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622500 4.241475 4.795728 0.000000 5 N 5.413717 3.860101 5.492020 2.826802 0.000000 6 N 5.915545 5.161158 6.049157 3.047876 1.349132 7 N 7.603655 5.272558 5.338463 4.413810 2.190396 8 N 2.553814 5.229121 7.395236 2.727857 4.349735 9 N 9.344983 12.619597 13.025944 8.920143 10.071269 10 C 7.196425 5.803368 5.916730 3.989202 2.080706 11 C 6.559606 3.969767 5.035150 3.750525 1.344824 12 C 4.052623 3.006064 5.794106 2.422946 1.442306 13 C 4.016753 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900280 2.441551 3.831517 15 C 3.744737 3.803340 5.649018 2.946300 5.024929 16 C 1.735412 4.199872 7.172928 2.922786 4.249573 17 C 1.715008 6.301594 9.520811 4.941145 5.873332 18 C 2.541795 6.309950 8.755333 4.027016 5.291355 19 C 8.184294 11.505241 12.136654 7.887249 9.074458 20 C 3.980050 7.583432 9.425497 4.684663 5.985483 21 C 4.700577 8.667199 10.764129 5.997313 6.957310 22 C 6.075184 9.887783 11.541247 6.875770 7.859539 23 C 6.759743 10.151651 11.114075 6.677721 7.912884 24 C 6.290351 9.249811 9.823161 5.530461 7.073615 25 C 4.973048 7.935984 8.908632 4.401224 6.062573 26 C 5.254621 2.376095 3.627787 2.357451 2.959190 27 C 6.423533 3.626557 2.351142 2.646961 3.573205 28 C 7.602385 4.082314 1.346221 4.033412 4.572805 29 C 7.848040 3.620392 2.355802 4.946216 5.047413 30 C 6.926011 2.346963 3.614025 4.796701 4.630448 31 C 5.593401 1.355755 4.073021 3.684327 3.624075 32 H 7.990432 6.877601 6.529614 4.707145 3.122692 33 H 6.731221 3.350281 4.847945 4.242451 2.133606 34 H 4.078724 4.769511 5.746850 0.978721 3.233336 35 H 2.858691 2.264888 6.244094 3.361105 4.106098 36 H 2.451174 7.213678 10.600532 6.002529 6.791757 37 H 4.426987 8.676881 11.295947 6.500963 7.200593 38 H 6.776863 10.749107 12.581786 7.894616 8.699207 39 H 7.115728 9.692974 9.660287 5.725934 7.413774 40 H 4.911155 7.321452 7.916512 3.567953 5.589970 41 H 6.561846 4.514926 2.593094 2.248156 3.693876 42 H 8.886860 4.508634 2.599507 5.991044 6.010134 43 H 7.367734 2.559751 4.514045 5.766747 5.367461 44 H 4.110098 2.312883 6.126609 3.364782 2.072522 45 H 3.472013 3.844030 6.735885 2.718549 2.046182 46 H 4.221922 4.646854 5.538508 2.603282 5.143156 47 H 3.518562 4.379711 6.626965 3.932862 5.938333 48 H 4.645930 3.475780 4.927470 3.337082 5.216353 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425362 6.386685 0.000000 9 N 9.077140 11.152906 7.617036 0.000000 10 C 1.321581 1.358163 5.705320 9.840535 0.000000 11 C 2.203459 1.321926 5.619688 11.234672 2.086501 12 C 2.430143 3.594925 3.343250 9.958541 3.466440 13 C 3.268898 4.341826 2.936433 9.933076 4.233643 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704057 6.832740 3.156645 10.327858 6.706623 16 C 4.708182 6.396346 1.304223 8.880049 5.965759 17 C 5.992432 7.999193 2.304994 7.760226 7.312912 18 C 5.202768 7.317325 1.376159 6.856218 6.506594 19 C 8.147450 10.283062 6.471360 1.163318 8.997912 20 C 5.569533 7.799445 2.454855 5.389543 6.791080 21 C 6.456257 8.713637 3.724397 4.831521 7.641277 22 C 7.168995 9.423189 4.867728 3.508992 8.243057 23 C 7.100827 9.303283 5.075133 2.592301 8.073208 24 C 6.302520 8.450093 4.238818 3.509437 7.269126 25 C 5.486477 7.659409 2.858236 4.832347 6.587802 26 C 3.959626 4.231514 4.394710 11.254137 4.543525 27 C 4.289043 4.257691 5.157693 11.404002 4.594879 28 C 5.353862 4.782532 6.512633 12.713151 5.406158 29 C 6.054564 5.257294 7.186386 13.811068 6.099037 30 C 5.826263 5.231709 6.663279 13.696182 6.059649 31 C 4.848690 4.738752 5.331457 12.483467 5.332413 32 H 2.100572 2.150610 6.330387 9.538905 1.081648 33 H 3.230983 2.150299 6.102713 12.178274 3.146632 34 H 3.239358 4.986398 1.873634 8.084749 4.352696 35 H 5.084335 6.086396 3.317776 10.925055 6.119331 36 H 6.856155 8.890906 3.348953 7.721971 8.165994 37 H 6.818416 9.037477 4.065944 5.637458 8.033585 38 H 7.989320 10.229622 5.828169 3.489828 9.034563 39 H 6.575405 8.599296 4.881094 3.491046 7.413888 40 H 5.105329 7.156165 2.511318 5.648467 6.174059 41 H 4.074586 4.326779 4.903108 10.588664 4.388512 42 H 6.991917 5.963147 8.262729 14.809053 6.906856 43 H 6.631306 5.922544 7.425800 14.614669 6.844065 44 H 3.262280 3.968157 4.053135 10.891618 4.125009 45 H 2.526138 4.200784 2.744771 9.134472 3.761670 46 H 5.590172 6.851038 2.959533 9.580970 6.574126 47 H 6.616997 7.836557 3.473139 10.541927 7.684213 48 H 6.029484 6.810234 4.157809 11.271603 6.880568 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323882 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810782 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953082 2.505770 1.501871 2.481056 17 C 7.162055 4.732508 4.781470 3.914705 4.691979 18 C 6.617664 4.331331 4.226765 3.662041 4.345549 19 C 10.276567 8.882833 8.851085 8.889264 9.228548 20 C 7.318150 5.298787 5.225767 4.916220 5.464050 21 C 8.292591 6.322798 6.462323 6.129747 6.764066 22 C 9.163268 7.398772 7.523045 7.323998 7.872313 23 C 9.165347 7.597204 7.555395 7.514813 7.903345 24 C 8.293557 6.771877 6.533118 6.569728 6.831554 25 C 7.327760 5.581741 5.284429 5.209910 5.523930 26 C 3.187209 2.502791 1.520213 2.534747 3.001527 27 C 3.555852 3.558567 2.529320 3.631780 3.688246 28 C 4.184577 4.691413 3.804238 4.784251 4.697957 29 C 4.495119 5.048624 4.346950 5.135720 5.138527 30 C 4.203082 4.366668 3.844396 4.425731 4.666687 31 C 3.554322 3.092159 2.557096 3.118721 3.625422 32 H 3.131094 4.453658 5.157684 6.595072 7.551898 33 H 1.080665 2.847931 3.525230 4.801865 5.820932 34 H 4.360265 2.662463 1.921359 2.473356 3.050394 35 H 4.864634 2.745433 2.170177 1.093068 2.158276 36 H 8.080594 5.685870 5.840309 4.953289 5.697771 37 H 8.532673 6.468058 6.753803 6.299240 7.052735 38 H 9.994894 8.253516 8.483010 8.258008 8.858137 39 H 8.549738 7.241466 6.880622 7.045290 7.165104 40 H 6.793938 5.116285 4.578746 4.582249 4.736431 41 H 3.860262 3.802173 2.722792 3.875181 3.838263 42 H 5.319207 6.093755 5.431267 6.189508 6.109920 43 H 4.867445 5.049419 4.694512 5.099546 5.380120 44 H 2.728891 1.090528 2.193459 2.812006 4.226499 45 H 3.310098 1.091126 2.181744 2.752675 4.187707 46 H 5.986650 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716843 1.403169 22 C 5.971915 4.410206 3.771789 2.451261 2.424102 23 C 6.314545 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202887 6.705507 27 C 4.868909 7.214645 6.516518 10.420478 7.309295 28 C 6.129234 8.515844 7.875813 11.752683 8.693909 29 C 6.577102 8.976994 8.524247 12.810472 9.495459 30 C 5.864676 8.201588 7.933836 12.642360 9.045035 31 C 4.513857 6.829843 6.574512 11.406908 7.713147 32 H 6.755924 7.922114 7.025824 8.792050 7.098686 33 H 5.677230 7.564812 7.155649 11.189723 8.006909 34 H 2.414118 4.133193 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746919 2.727942 4.584454 2.163160 38 H 6.862470 5.077763 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026800 2.681295 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648546 6.840816 42 H 7.644917 10.048518 9.604234 13.825683 10.568112 43 H 6.509879 8.765171 8.638858 13.542564 9.826035 44 H 3.360275 5.081048 4.953768 9.799819 6.063674 45 H 2.558332 3.871804 3.485471 8.044572 4.414997 46 H 2.756292 4.798086 4.169254 8.518665 5.050782 47 H 2.703063 4.532833 4.421247 9.433389 5.597162 48 H 3.435157 5.726933 5.397136 10.189872 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968320 9.000100 8.949856 7.850087 6.650117 27 C 8.627755 9.521525 9.269804 8.058635 6.990206 28 C 10.014055 10.905869 10.628789 9.396874 8.355499 29 C 10.780574 11.773516 11.623185 10.445099 9.320353 30 C 10.267470 11.363730 11.377371 10.291973 9.074163 31 C 8.911811 10.034685 10.111073 9.076990 7.824278 32 H 7.857752 8.288992 8.012296 7.262496 6.775585 33 H 9.011319 9.968473 10.027288 9.136141 8.088003 34 H 5.030854 5.921357 5.768619 4.661691 3.471560 35 H 6.797869 8.064045 8.383722 7.524545 6.151345 36 H 2.940017 4.261490 5.278811 5.290277 4.290414 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175357 8.952806 8.569355 7.307108 6.342387 42 H 11.859164 12.839661 12.659856 11.461976 10.360765 43 H 11.003048 12.152184 12.248667 11.208359 9.956994 44 H 7.009284 8.164476 8.485030 7.726630 6.497983 45 H 5.333822 6.431478 6.739755 6.042060 4.861267 46 H 6.415248 7.394215 7.256330 6.089874 4.862527 47 H 6.811407 7.960728 8.092715 7.110437 5.798620 48 H 7.818391 8.910810 8.889419 7.764968 6.488757 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510043 5.415709 6.192618 6.978586 7.052533 33 H 3.027595 3.504083 3.871749 3.856787 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008918 5.062018 4.101705 36 H 7.271860 8.290302 9.587221 10.018907 9.199187 37 H 8.272509 9.073962 10.447299 11.099700 10.461644 38 H 9.975716 10.540559 11.925872 12.764773 12.310686 39 H 8.076075 8.098258 9.380638 10.521386 10.511070 40 H 5.840831 6.068428 7.411610 8.423076 8.265736 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906599 4.958905 4.029714 45 H 3.453155 4.465324 5.684107 6.108457 5.413438 46 H 3.330103 3.685629 4.786429 5.491664 5.258168 47 H 4.009353 4.749057 5.679858 6.002815 5.434000 48 H 2.665141 3.207538 3.967088 4.283918 3.886527 31 32 33 34 35 31 C 0.000000 32 H 6.367524 0.000000 33 H 2.967401 4.162700 0.000000 34 H 4.428419 4.980524 4.932068 0.000000 35 H 2.821925 7.100082 4.716079 3.479358 0.000000 36 H 7.828976 8.726818 8.489376 5.173017 5.219205 37 H 9.082151 8.318466 9.186227 5.559784 6.815248 38 H 10.966878 9.037734 10.805007 6.943640 8.936749 39 H 9.374888 7.315558 9.416654 4.961790 8.060791 40 H 7.074117 6.428872 7.512048 2.703574 5.604221 41 H 3.371227 5.059716 4.087929 3.175957 4.531261 42 H 3.392060 7.736292 4.618901 6.934167 6.071241 43 H 2.137743 7.857275 3.943011 6.552919 4.572524 44 H 2.796419 5.163136 2.685937 3.641472 2.566123 45 H 4.096026 4.612434 3.793751 2.552436 3.055005 46 H 4.260369 7.308496 6.156615 2.616860 3.063773 47 H 4.433685 8.528815 6.746333 3.864070 2.517577 48 H 3.080084 7.765536 5.621134 3.718300 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324863 0.000000 38 H 4.727032 2.462671 0.000000 39 H 6.304078 4.963808 4.307661 0.000000 40 H 4.757207 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732888 9.992859 7.244891 5.378711 42 H 11.087039 12.184227 13.835390 11.496059 9.443877 43 H 9.714280 11.113986 13.068411 11.479261 9.188692 44 H 5.967058 7.011953 8.965525 8.253114 6.074400 45 H 4.770651 5.427643 7.243613 6.626991 4.574438 46 H 5.814306 6.861337 8.425341 6.309389 3.968388 47 H 5.432828 7.012111 8.900822 7.515797 5.117389 48 H 6.732151 8.111851 9.907824 8.018698 5.635108 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955473 4.508709 0.000000 45 H 4.539960 7.164073 6.067121 1.773242 0.000000 46 H 3.523943 6.455647 6.093236 4.759041 4.400001 47 H 4.917062 6.926135 6.014923 4.912516 4.844431 48 H 3.562902 5.188872 4.586884 4.420660 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737623 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969352236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425318056 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000013 -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 3.33D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2445 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2790 2671. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000171 -0.000003061 -0.000001837 2 9 -0.000000506 -0.000001542 -0.000000995 3 9 0.000002199 0.000002693 0.000001277 4 8 0.000000628 0.000000883 0.000000174 5 7 -0.000002235 0.000000754 0.000000758 6 7 -0.000002023 0.000001262 0.000001326 7 7 -0.000002745 0.000002012 0.000001847 8 7 0.000000363 -0.000000947 -0.000000685 9 7 0.000000050 0.000001895 0.000001144 10 6 -0.000002767 0.000002491 0.000002070 11 6 -0.000002340 0.000001247 0.000001389 12 6 -0.000001443 -0.000000517 0.000000004 13 6 0.000000220 -0.000000085 -0.000000115 14 6 0.000000736 -0.000001333 -0.000000940 15 6 0.000002302 -0.000001014 -0.000001065 16 6 0.000000316 -0.000001666 -0.000001213 17 6 -0.000000454 -0.000002549 -0.000001642 18 6 -0.000000015 -0.000001406 -0.000000775 19 6 0.000000163 0.000001310 0.000000881 20 6 0.000000014 -0.000000722 -0.000000377 21 6 -0.000000730 -0.000001079 -0.000000683 22 6 -0.000000566 -0.000000522 -0.000000189 23 6 -0.000000062 0.000000669 0.000000434 24 6 0.000000772 0.000001038 0.000000529 25 6 0.000000743 0.000000349 0.000000092 26 6 0.000000558 0.000000207 0.000000118 27 6 0.000001312 0.000001276 0.000000519 28 6 0.000001294 0.000001684 0.000000885 29 6 0.000001190 0.000000922 0.000000353 30 6 0.000000558 -0.000000182 -0.000000226 31 6 0.000000043 -0.000000404 -0.000000368 32 1 -0.000003021 0.000003037 0.000002494 33 1 -0.000002292 0.000000738 0.000000922 34 1 0.000000575 0.000000368 0.000000294 35 1 0.000000337 -0.000001976 -0.000001329 36 1 -0.000000643 -0.000003193 -0.000001914 37 1 -0.000001308 -0.000001930 -0.000000995 38 1 -0.000001245 -0.000000758 -0.000000248 39 1 0.000001354 0.000001873 0.000000961 40 1 0.000001312 0.000000693 0.000000149 41 1 0.000001465 0.000001871 0.000000940 42 1 0.000001374 0.000001221 0.000000552 43 1 0.000000161 -0.000000755 -0.000000505 44 1 -0.000001835 -0.000001019 -0.000000328 45 1 -0.000001702 -0.000000577 -0.000000009 46 1 0.000002728 -0.000000414 -0.000000796 47 1 0.000002726 -0.000001925 -0.000001763 48 1 0.000002610 -0.000000916 -0.000001115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003193 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000053 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= -2.36D-11 DEPred=-1.32D-11 R= 1.80D+00 Trust test= 1.80D+00 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-4.29249536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976477D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86611 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 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0.00000 0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000024 0.000004 NO Predicted change in Energy=-1.379051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983393 6.705351 2 9 0 -2.015820 10.796386 2.824369 3 9 0 2.461922 9.478501 0.052751 4 8 0 1.049063 8.394232 4.505522 5 7 0 1.083581 11.158343 5.096596 6 7 0 2.107079 10.873410 5.928114 7 7 0 2.704419 12.485607 4.456994 8 7 0 -0.529294 7.361546 6.476198 9 7 0 3.815243 4.266424 11.913516 10 6 0 3.051368 11.696196 5.506311 11 6 0 1.457776 12.111898 4.225239 12 6 0 -0.144641 10.403713 5.144058 13 6 0 -0.084434 9.167517 4.203926 14 6 0 -1.387741 8.321467 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201485 7.296354 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738412 11.211702 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089772 6.418183 10.052230 22 6 0 0.857431 5.854169 10.892029 23 6 0 2.034938 5.317649 10.349718 24 6 0 2.252407 5.352669 8.964998 25 6 0 1.295650 5.915979 8.134338 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202558 9.324516 2.032185 28 6 0 1.349020 9.801979 0.737676 29 6 0 0.392157 10.601097 0.127937 30 6 0 -0.751290 10.927087 0.851524 31 6 0 -0.895472 10.448476 2.144773 32 1 0 4.023670 11.731608 5.978896 33 1 0 0.798727 12.498506 3.461024 34 1 0 0.851650 7.943409 5.351502 35 1 0 -2.242823 8.955945 4.124740 36 1 0 -2.739597 7.103868 8.978926 37 1 0 -0.985774 6.852614 10.484251 38 1 0 0.697625 5.833810 11.965116 39 1 0 3.164661 4.936638 8.549746 40 1 0 1.455237 5.938321 7.061680 41 1 0 1.971927 8.707471 2.479592 42 1 0 0.541106 10.957480 -0.885612 43 1 0 -1.532113 11.548535 0.425907 44 1 0 -0.974364 11.057406 4.872955 45 1 0 -0.277738 10.078346 6.177004 46 1 0 -0.497669 6.482883 3.650289 47 1 0 -2.273076 6.493707 3.600655 48 1 0 -1.346258 7.412245 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413712 3.860092 5.492000 2.826812 0.000000 6 N 5.915559 5.161149 6.049097 3.047867 1.349132 7 N 7.603650 5.272532 5.338431 4.413832 2.190396 8 N 2.553814 5.229124 7.395238 2.727859 4.349751 9 N 9.344982 12.619600 13.025934 8.920141 10.071292 10 C 7.196434 5.803349 5.916665 3.989207 2.080706 11 C 6.559592 3.969745 5.035151 3.750553 1.344824 12 C 4.052613 3.006070 5.794099 2.422946 1.442306 13 C 4.016749 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900286 2.441551 3.831519 15 C 3.744745 3.803337 5.649029 2.946297 5.024929 16 C 1.735412 4.199873 7.172932 2.922787 4.249580 17 C 1.715008 6.301592 9.520812 4.941143 5.873333 18 C 2.541795 6.309951 8.755333 4.027016 5.291366 19 C 8.184294 11.505244 12.136646 7.887247 9.074481 20 C 3.980050 7.583434 9.425495 4.684663 5.985500 21 C 4.700578 8.667196 10.764119 5.997306 6.957312 22 C 6.075185 9.887781 11.541236 6.875763 7.859546 23 C 6.759742 10.151654 11.114069 6.677720 7.912906 24 C 6.290350 9.249819 9.823163 5.530467 7.073652 25 C 4.973047 7.935992 8.908636 4.401232 6.062609 26 C 5.254620 2.376096 3.627787 2.357450 2.959180 27 C 6.423534 3.626557 2.351142 2.646958 3.573191 28 C 7.602387 4.082313 1.346221 4.033409 4.572785 29 C 7.848043 3.620391 2.355802 4.946214 5.047391 30 C 6.926012 2.346963 3.614024 4.796700 4.630428 31 C 5.593400 1.355755 4.073021 3.684327 3.624061 32 H 7.990450 6.877581 6.529528 4.707143 3.122693 33 H 6.731194 3.350256 4.847987 4.242489 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233353 35 H 2.858691 2.264888 6.244100 3.361105 4.106096 36 H 2.451175 7.213676 10.600532 6.002527 6.791756 37 H 4.426989 8.676873 11.295932 6.500950 7.200581 38 H 6.776864 10.749102 12.581770 7.894606 8.699206 39 H 7.115727 9.692986 9.660294 5.725946 7.413822 40 H 4.911152 7.321464 7.916525 3.567971 5.590019 41 H 6.561848 4.514926 2.593094 2.248153 3.693865 42 H 8.886863 4.508634 2.599507 5.991042 6.010110 43 H 7.367734 2.559750 4.514045 5.766746 5.367443 44 H 4.110073 2.312891 6.126612 3.364782 2.072521 45 H 3.472011 3.844043 6.735876 2.718546 2.046183 46 H 4.221930 4.646852 5.538518 2.603279 5.143159 47 H 3.518574 4.379709 6.626977 3.932860 5.938334 48 H 4.645936 3.475776 4.927483 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425387 6.386712 0.000000 9 N 9.077177 11.152965 7.617035 0.000000 10 C 1.321581 1.358163 5.705350 9.840595 0.000000 11 C 2.203458 1.321926 5.619707 11.234711 2.086501 12 C 2.430144 3.594924 3.343252 9.958542 3.466441 13 C 3.268888 4.341828 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690470 15 C 5.704050 6.832742 3.156641 10.327851 6.706618 16 C 4.708198 6.396356 1.304223 8.880048 5.965774 17 C 5.992454 7.999201 2.304994 7.760226 7.312934 18 C 5.202796 7.317348 1.376159 6.856218 6.506626 19 C 8.147487 10.283117 6.471359 1.163318 8.997970 20 C 5.569567 7.799480 2.454855 5.389543 6.791123 21 C 6.456279 8.713656 3.724395 4.831521 7.641307 22 C 7.169021 9.423217 4.867727 3.508992 8.243095 23 C 7.100864 9.303334 5.075132 2.592301 8.073264 24 C 6.302569 8.450161 4.238818 3.509436 7.269195 25 C 5.486526 7.659472 2.858236 4.832346 6.587867 26 C 3.959597 4.231499 4.394711 11.254135 4.543496 27 C 4.288997 4.257674 5.157695 11.403996 4.594836 28 C 5.353808 4.782499 6.512634 12.713144 5.406101 29 C 6.054516 5.257249 7.186388 13.811063 6.098979 30 C 5.826227 5.231666 6.663281 13.696179 6.059602 31 C 4.848664 4.738722 5.331459 12.483466 5.332380 32 H 2.100572 2.150609 6.330422 9.538980 1.081648 33 H 3.230984 2.150299 6.102727 12.178307 3.146632 34 H 3.239366 4.986428 1.873636 8.084746 4.352716 35 H 5.084337 6.086388 3.317776 10.925054 6.119328 36 H 6.856178 8.890911 3.348953 7.721971 8.166016 37 H 6.818426 9.037476 4.065942 5.637459 8.033598 38 H 7.989338 10.229639 5.828167 3.489829 9.034591 39 H 6.575462 8.599382 4.881095 3.491045 7.413971 40 H 5.105387 7.156242 2.511319 5.648467 6.174135 41 H 4.074538 4.326774 4.903109 10.588656 4.388473 42 H 6.991866 5.963097 8.262732 14.809047 6.906792 43 H 6.631274 5.922497 7.425803 14.614668 6.844019 44 H 3.262286 3.968152 4.053129 10.891615 4.125010 45 H 2.526149 4.200786 2.744777 9.134468 3.761677 46 H 5.590164 6.851047 2.959529 9.580962 6.574125 47 H 6.616995 7.836558 3.473134 10.541919 7.684212 48 H 6.029468 6.810228 4.157806 11.271595 6.880553 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741923 2.545060 1.562886 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953081 2.505770 1.501871 2.481056 17 C 7.162050 4.732499 4.781467 3.914705 4.691984 18 C 6.617675 4.331328 4.226763 3.662040 4.345549 19 C 10.276603 8.882834 8.851083 8.889262 9.228542 20 C 7.318171 5.298785 5.225766 4.916219 5.464048 21 C 8.292594 6.322785 6.462315 6.129744 6.764066 22 C 9.163279 7.398762 7.523038 7.323995 7.872312 23 C 9.165379 7.597204 7.555394 7.514811 7.903340 24 C 8.293608 6.771889 6.533123 6.569727 6.831546 25 C 7.327807 5.581753 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555858 3.558562 2.529320 3.631784 3.688254 28 C 4.184573 4.691408 3.804238 4.784255 4.697966 29 C 4.495103 5.048621 4.346950 5.135725 5.138535 30 C 4.203059 4.366668 3.844397 4.425734 4.666691 31 C 3.554305 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453659 5.157674 6.595073 7.551891 33 H 1.080665 2.847929 3.525247 4.801867 5.820944 34 H 4.360293 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080585 5.685859 5.840305 4.953290 5.697778 37 H 8.532658 6.468035 6.753790 6.299237 7.052738 38 H 9.994894 8.253500 8.482999 8.258005 8.858137 39 H 8.549806 7.241485 6.880632 7.045291 7.165093 40 H 6.794002 5.116309 4.578761 4.582250 4.736418 41 H 3.860279 3.802167 2.722791 3.875185 3.838271 42 H 5.319188 6.093752 5.431267 6.189513 6.109929 43 H 4.867416 5.049420 4.694513 5.099549 5.380123 44 H 2.728882 1.090528 2.193457 2.811998 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986664 4.210568 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420473 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976995 8.524248 12.810468 9.495459 30 C 5.864678 8.201588 7.933837 12.642358 9.045035 31 C 4.513858 6.829842 6.574512 11.406907 7.713147 32 H 6.755943 7.922147 7.025864 8.792124 7.098740 33 H 5.677229 7.564795 7.155651 11.189753 8.006922 34 H 2.414120 4.133192 3.109912 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611604 2.942187 37 H 4.824490 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648539 6.840813 42 H 7.644920 10.048520 9.604235 13.825678 10.568111 43 H 6.509881 8.765171 8.638859 13.542563 9.826035 44 H 3.360263 5.081026 4.953755 9.799815 6.063664 45 H 2.558338 3.871799 3.485469 8.044568 4.414994 46 H 2.756293 4.798091 4.169255 8.518657 5.050780 47 H 2.703064 4.532842 4.421249 9.433382 5.597160 48 H 3.435157 5.726937 5.397136 10.189866 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850092 6.650123 27 C 8.627746 9.521516 9.269800 8.058638 6.990212 28 C 10.014045 10.905859 10.628784 9.396877 8.355504 29 C 10.780566 11.773508 11.623182 10.445103 9.320358 30 C 10.267464 11.363724 11.377370 10.291977 9.074169 31 C 8.911805 10.034680 10.111073 9.076996 7.824284 32 H 7.857795 8.289044 8.012366 7.262579 6.775660 33 H 9.011313 9.968475 10.027314 9.136187 8.088044 34 H 5.030847 5.921351 5.768617 4.661696 3.471568 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175346 8.952795 8.569349 7.307110 6.342392 42 H 11.859157 12.839652 12.659852 11.461979 10.360770 43 H 11.003043 12.152179 12.248666 11.208364 9.956999 44 H 7.009264 8.164459 8.485024 7.726635 6.497988 45 H 5.333808 6.431466 6.739752 6.042067 4.861276 46 H 6.415248 7.394213 7.256323 6.089863 4.862517 47 H 6.811412 7.960730 8.092709 7.110424 5.798607 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431578 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510008 5.415653 6.192544 6.978514 7.052478 33 H 3.027617 3.504123 3.871784 3.856803 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047874 5.008923 5.062023 4.101708 36 H 7.271858 8.290300 9.587221 10.018907 9.199187 37 H 8.272496 9.073948 10.447284 11.099688 10.461632 38 H 9.975706 10.540545 11.925858 12.764761 12.310676 39 H 8.076084 8.098266 9.380646 10.521394 10.511078 40 H 5.840844 6.068441 7.411623 8.423088 8.265748 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958911 4.029722 45 H 3.453155 4.465317 5.684101 6.108456 5.413441 46 H 3.330104 3.685636 4.786436 5.491670 5.258171 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207546 3.967098 4.283928 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367486 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980541 4.932101 0.000000 35 H 2.821927 7.100080 4.716067 3.479359 0.000000 36 H 7.828975 8.726852 8.489353 5.173016 5.219205 37 H 9.082140 8.318494 9.186200 5.559773 6.815245 38 H 10.966869 9.037778 10.804998 6.943631 8.936747 39 H 9.374897 7.315654 9.416718 4.961799 8.060793 40 H 7.074128 6.428954 7.512108 2.703591 5.604223 41 H 3.371227 5.059662 4.087977 3.175953 4.531265 42 H 3.392061 7.736212 4.618915 6.934166 6.071246 43 H 2.137743 7.857221 3.942993 6.552919 4.572527 44 H 2.796426 5.163139 2.685921 3.641471 2.566116 45 H 4.096031 4.612444 3.793744 2.552436 3.055017 46 H 4.260370 7.308491 6.156638 2.616855 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765516 5.621147 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727036 2.462672 0.000000 39 H 6.304073 4.963808 4.307660 0.000000 40 H 4.757201 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732873 9.992844 7.244899 5.378726 42 H 11.087040 12.184214 13.835378 11.496066 9.443889 43 H 9.714280 11.113976 13.068403 11.479269 9.188702 44 H 5.967035 7.011922 8.965503 8.253128 6.074414 45 H 4.770644 5.427619 7.243595 6.627004 4.574458 46 H 5.814314 6.861341 8.425341 6.309375 3.968372 47 H 5.432839 7.012122 8.900827 7.515779 5.117368 48 H 6.732157 8.111853 9.907823 8.018688 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523951 6.455654 6.093238 4.759035 4.400002 47 H 4.917071 6.926145 6.014927 4.912509 4.844438 48 H 3.562911 5.188882 4.586887 4.420656 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970334381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426299773 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000014 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 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2392 71. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2255 855. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000233 -0.000003008 -0.000001939 2 9 -0.000000490 -0.000001572 -0.000000802 3 9 0.000002048 0.000002708 0.000001367 4 8 0.000000648 0.000000633 0.000000547 5 7 -0.000001940 0.000000534 0.000000977 6 7 -0.000002442 0.000001559 0.000001413 7 7 -0.000002817 0.000002233 0.000002209 8 7 0.000000564 -0.000000867 -0.000000658 9 7 0.000000144 0.000001870 0.000001229 10 6 -0.000002628 0.000002260 0.000001747 11 6 -0.000002304 0.000001158 0.000000988 12 6 -0.000001431 -0.000000202 0.000000089 13 6 0.000000069 -0.000000223 -0.000000102 14 6 0.000000790 -0.000001242 -0.000001002 15 6 0.000002300 -0.000001220 -0.000001266 16 6 0.000000361 -0.000001559 -0.000001044 17 6 -0.000000320 -0.000002598 -0.000001531 18 6 -0.000000032 -0.000001424 -0.000001004 19 6 0.000000002 0.000001329 0.000000786 20 6 0.000000025 -0.000000723 -0.000000525 21 6 -0.000000698 -0.000001154 -0.000000474 22 6 -0.000000827 -0.000000385 -0.000000122 23 6 0.000000172 0.000000597 0.000000344 24 6 0.000000808 0.000001041 0.000000509 25 6 0.000000774 0.000000390 0.000000086 26 6 0.000000462 0.000000224 -0.000000036 27 6 0.000001097 0.000001323 0.000000657 28 6 0.000001680 0.000001605 0.000000627 29 6 0.000001078 0.000000937 0.000000420 30 6 0.000000405 -0.000000141 -0.000000178 31 6 0.000000269 -0.000000553 -0.000000356 32 1 -0.000003027 0.000003021 0.000002568 33 1 -0.000002314 0.000000719 0.000000874 34 1 0.000000516 0.000000544 0.000000085 35 1 0.000000378 -0.000001941 -0.000001333 36 1 -0.000000761 -0.000003177 -0.000001917 37 1 -0.000001314 -0.000001966 -0.000000996 38 1 -0.000001263 -0.000000776 -0.000000246 39 1 0.000001360 0.000001895 0.000000933 40 1 0.000001326 0.000000672 0.000000203 41 1 0.000001466 0.000001888 0.000000908 42 1 0.000001403 0.000001229 0.000000483 43 1 0.000000189 -0.000000746 -0.000000519 44 1 -0.000001823 -0.000000999 -0.000000267 45 1 -0.000001715 -0.000000703 -0.000000121 46 1 0.000002703 -0.000000399 -0.000000782 47 1 0.000002738 -0.000001874 -0.000001743 48 1 0.000002603 -0.000000915 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003177 RMS 0.000001354 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 0.000000048 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= 2.00D-11 DEPred=-1.38D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-2.97885978D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976505D-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 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 -0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 -0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 -0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 -0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 -0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 -0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06120 -0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05364 -0.00000 0.00000 -0.00000 -0.00000 -3.05365 D13 0.09598 -0.00000 0.00000 -0.00000 -0.00000 0.09598 D14 -1.55612 -0.00000 0.00000 -0.00002 -0.00002 -1.55613 D15 2.58756 -0.00000 0.00000 -0.00002 -0.00002 2.58754 D16 0.53857 -0.00000 0.00000 -0.00002 -0.00002 0.53855 D17 1.47769 -0.00000 0.00000 -0.00001 -0.00001 1.47768 D18 -0.66181 -0.00000 0.00000 -0.00002 -0.00002 -0.66183 D19 -2.71080 -0.00000 0.00000 -0.00002 -0.00002 -2.71082 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00877 D27 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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-0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 -0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.772800D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995621 7.983386 6.705346 2 9 0 -2.015821 10.796392 2.824373 3 9 0 2.461904 9.478490 0.052736 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083588 11.158336 5.096602 6 7 0 2.107067 10.873407 5.928144 7 7 0 2.704446 12.485582 4.457016 8 7 0 -0.529292 7.361553 6.476196 9 7 0 3.815248 4.266439 11.913518 10 6 0 3.051370 11.696181 5.506348 11 6 0 1.457806 12.111878 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387742 8.321470 4.371862 15 6 0 -1.376300 7.099208 3.446649 16 6 0 -1.519538 7.873713 5.799363 17 6 0 -2.201485 7.296348 8.061288 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016504 4.738425 11.211703 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089777 6.418174 10.052226 22 6 0 0.857426 5.854163 10.892027 23 6 0 2.034943 5.317659 10.349718 24 6 0 2.252419 5.352692 8.964999 25 6 0 1.295660 5.915999 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202549 9.324513 2.032176 28 6 0 1.349007 9.801973 0.737665 29 6 0 0.392143 10.601093 0.127930 30 6 0 -0.751300 10.927088 0.851522 31 6 0 -0.895477 10.448479 2.144772 32 1 0 4.023663 11.731592 5.978952 33 1 0 0.798773 12.498480 3.461008 34 1 0 0.851649 7.943414 5.351500 35 1 0 -2.242824 8.955949 4.124739 36 1 0 -2.739599 7.103857 8.978920 37 1 0 -0.985786 6.852592 10.484246 38 1 0 0.697614 5.833794 11.965112 39 1 0 3.164679 4.936673 8.549749 40 1 0 1.455253 5.938350 7.061681 41 1 0 1.971918 8.707466 2.479580 42 1 0 0.541088 10.957474 -0.885620 43 1 0 -1.532123 11.548538 0.425907 44 1 0 -0.974358 11.057415 4.872947 45 1 0 -0.277748 10.078349 6.176998 46 1 0 -0.497673 6.482885 3.650285 47 1 0 -2.273080 6.493711 3.600654 48 1 0 -1.346262 7.412248 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622499 4.241475 4.795728 0.000000 5 N 5.413715 3.860099 5.492015 2.826805 0.000000 6 N 5.915547 5.161156 6.049143 3.047873 1.349132 7 N 7.603652 5.272552 5.338456 4.413816 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349738 9 N 9.344982 12.619596 13.025943 8.920143 10.071274 10 C 7.196426 5.803364 5.916714 3.989203 2.080706 11 C 6.559602 3.969762 5.035150 3.750532 1.344824 12 C 4.052619 3.006065 5.794104 2.422946 1.442306 13 C 4.016751 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744740 3.803339 5.649021 2.946299 5.024929 16 C 1.735412 4.199871 7.172930 2.922786 4.249574 17 C 1.715008 6.301592 9.520812 4.941144 5.873331 18 C 2.541795 6.309949 8.755334 4.027016 5.291357 19 C 8.184294 11.505241 12.136653 7.887248 9.074463 20 C 3.980050 7.583431 9.425497 4.684663 5.985486 21 C 4.700577 8.667197 10.764127 5.997311 6.957307 22 C 6.075184 9.887781 11.541245 6.875767 7.859538 23 C 6.759743 10.151651 11.114075 6.677720 7.912888 24 C 6.290351 9.249813 9.823164 5.530463 7.073625 25 C 4.973048 7.935986 8.908635 4.401227 6.062583 26 C 5.254620 2.376095 3.627787 2.357451 2.959188 27 C 6.423533 3.626557 2.351142 2.646960 3.573202 28 C 7.602385 4.082314 1.346221 4.033412 4.572800 29 C 7.848040 3.620392 2.355802 4.946215 5.047407 30 C 6.926010 2.346963 3.614025 4.796701 4.630443 31 C 5.593400 1.355755 4.073021 3.684327 3.624071 32 H 7.990435 6.877596 6.529594 4.707144 3.122692 33 H 6.731213 3.350276 4.847955 4.242461 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233340 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213675 10.600532 6.002528 6.791755 37 H 4.426988 8.676877 11.295943 6.500958 7.200587 38 H 6.776863 10.749103 12.581782 7.894613 8.699204 39 H 7.115728 9.692977 9.660291 5.725938 7.413788 40 H 4.911154 7.321456 7.916518 3.567959 5.589985 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886860 4.508634 2.599507 5.991044 6.010128 43 H 7.367733 2.559751 4.514045 5.766747 5.367457 44 H 4.110090 2.312884 6.126609 3.364782 2.072522 45 H 3.472010 3.844032 6.735883 2.718548 2.046182 46 H 4.221924 4.646854 5.538512 2.603281 5.143157 47 H 3.518566 4.379710 6.626968 3.932861 5.938333 48 H 4.645932 3.475779 4.927473 3.337081 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425367 6.386692 0.000000 9 N 9.077148 11.152919 7.617036 0.000000 10 C 1.321581 1.358163 5.705326 9.840549 0.000000 11 C 2.203459 1.321926 5.619693 11.234681 2.086501 12 C 2.430143 3.594925 3.343250 9.958541 3.466440 13 C 3.268896 4.341827 2.936433 9.933076 4.233641 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704055 6.832741 3.156644 10.327856 6.706622 16 C 4.708186 6.396348 1.304223 8.880048 5.965762 17 C 5.992435 7.999193 2.304994 7.760226 7.312916 18 C 5.202773 7.317329 1.376159 6.856218 6.506600 19 C 8.147458 10.283074 6.471359 1.163318 8.997925 20 C 5.569540 7.799452 2.454855 5.389543 6.791089 21 C 6.456259 8.713639 3.724396 4.831521 7.641281 22 C 7.168999 9.423192 4.867728 3.508992 8.243063 23 C 7.100835 9.303294 5.075133 2.592301 8.073221 24 C 6.302533 8.450110 4.238818 3.509437 7.269143 25 C 5.486490 7.659425 2.858236 4.832347 6.587819 26 C 3.959619 4.231511 4.394710 11.254137 4.543518 27 C 4.289032 4.257688 5.157694 11.404001 4.594869 28 C 5.353849 4.782525 6.512634 12.713150 5.406145 29 C 6.054552 5.257284 7.186386 13.811067 6.099024 30 C 5.826255 5.231700 6.663279 13.696181 6.059638 31 C 4.848684 4.738745 5.331457 12.483467 5.332406 32 H 2.100572 2.150610 6.330395 9.538921 1.081648 33 H 3.230984 2.150300 6.102716 12.178282 3.146632 34 H 3.239359 4.986406 1.873634 8.084748 4.352701 35 H 5.084335 6.086394 3.317776 10.925055 6.119330 36 H 6.856159 8.890905 3.348953 7.721971 8.165997 37 H 6.818414 9.037472 4.065943 5.637458 8.033583 38 H 7.989321 10.229622 5.828168 3.489828 9.034566 39 H 6.575421 8.599319 4.881095 3.491046 7.413910 40 H 5.105346 7.156187 2.511319 5.648468 6.174080 41 H 4.074575 4.326778 4.903109 10.588663 4.388503 42 H 6.991905 5.963136 8.262730 14.809052 6.906841 43 H 6.631298 5.922534 7.425800 14.614669 6.844055 44 H 3.262282 3.968156 4.053133 10.891617 4.125010 45 H 2.526141 4.200785 2.744772 9.134471 3.761672 46 H 5.590170 6.851041 2.959532 9.580968 6.574126 47 H 6.616996 7.836558 3.473138 10.541926 7.684213 48 H 6.029480 6.810233 4.157808 11.271600 6.880564 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810784 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162052 4.732505 4.781469 3.914705 4.691981 18 C 6.617665 4.331329 4.226764 3.662041 4.345549 19 C 10.276575 8.882833 8.851084 8.889264 9.228547 20 C 7.318155 5.298786 5.225766 4.916220 5.464049 21 C 8.292589 6.322793 6.462320 6.129746 6.764066 22 C 9.163268 7.398768 7.523043 7.323997 7.872313 23 C 9.165354 7.597203 7.555395 7.514813 7.903344 24 C 8.293571 6.771881 6.533120 6.569728 6.831552 25 C 7.327772 5.581745 5.284432 5.209910 5.523928 26 C 3.187209 2.502791 1.520213 2.534748 3.001527 27 C 3.555853 3.558565 2.529320 3.631781 3.688249 28 C 4.184576 4.691411 3.804238 4.784252 4.697960 29 C 4.495115 5.048623 4.346950 5.135721 5.138530 30 C 4.203077 4.366668 3.844396 4.425732 4.666688 31 C 3.554319 3.092159 2.557097 3.118721 3.625422 32 H 3.131093 4.453658 5.157681 6.595072 7.551896 33 H 1.080665 2.847931 3.525235 4.801866 5.820936 34 H 4.360272 2.662464 1.921359 2.473356 3.050393 35 H 4.864632 2.745433 2.170177 1.093068 2.158276 36 H 8.080590 5.685866 5.840307 4.953290 5.697773 37 H 8.532665 6.468050 6.753798 6.299239 7.052736 38 H 9.994890 8.253510 8.483006 8.258007 8.858137 39 H 8.549757 7.241472 6.880626 7.045291 7.165101 40 H 6.793957 5.116293 4.578751 4.582249 4.736427 41 H 3.860267 3.802171 2.722792 3.875182 3.838265 42 H 5.319202 6.093754 5.431267 6.189509 6.109923 43 H 4.867439 5.049419 4.694512 5.099547 5.380121 44 H 2.728889 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752676 4.187708 46 H 5.986654 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715872 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420478 7.309295 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577103 8.976993 8.524247 12.810471 9.495459 30 C 5.864676 8.201587 7.933836 12.642359 9.045035 31 C 4.513857 6.829842 6.574511 11.406907 7.713146 32 H 6.755927 7.922120 7.025832 8.792067 7.098697 33 H 5.677230 7.564807 7.155648 11.189730 8.006911 34 H 2.414119 4.133192 3.109912 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163159 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110838 6.237091 9.648545 6.840816 42 H 7.644918 10.048518 9.604235 13.825682 10.568112 43 H 6.509879 8.765170 8.638858 13.542564 9.826034 44 H 3.360271 5.081041 4.953764 9.799818 6.063671 45 H 2.558333 3.871801 3.485469 8.044571 4.414995 46 H 2.756293 4.798087 4.169254 8.518663 5.050781 47 H 2.703064 4.532836 4.421248 9.433387 5.597161 48 H 3.435157 5.726934 5.397136 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968317 9.000098 8.949855 7.850089 6.650119 27 C 8.627753 9.521523 9.269804 8.058637 6.990209 28 C 10.014052 10.905866 10.628788 9.396876 8.355502 29 C 10.780571 11.773513 11.623184 10.445101 9.320355 30 C 10.267467 11.363728 11.377371 10.291975 9.074165 31 C 8.911809 10.034683 10.111073 9.076992 7.824280 32 H 7.857758 8.289001 8.012312 7.262517 6.775604 33 H 9.011315 9.968472 10.027294 9.136153 8.088014 34 H 5.030852 5.921355 5.768618 4.661693 3.471563 35 H 6.797868 8.064044 8.383722 7.524546 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175354 8.952804 8.569354 7.307110 6.342389 42 H 11.859162 12.839658 12.659855 11.461978 10.360767 43 H 11.003046 12.152181 12.248666 11.208361 9.956996 44 H 7.009278 8.164471 8.485028 7.726632 6.497986 45 H 5.333817 6.431474 6.739754 6.042063 4.861270 46 H 6.415248 7.394214 7.256328 6.089871 4.862523 47 H 6.811409 7.960729 8.092714 7.110433 5.798616 48 H 7.818391 8.910810 8.889417 7.764966 6.488755 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510035 5.415695 6.192601 6.978569 7.052520 33 H 3.027601 3.504093 3.871758 3.856791 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271859 8.290301 9.587221 10.018906 9.199186 37 H 8.272504 9.073957 10.447294 11.099695 10.461639 38 H 9.975713 10.540555 11.925868 12.764769 12.310682 39 H 8.076078 8.098262 9.380643 10.521390 10.511073 40 H 5.840836 6.068433 7.411616 8.423081 8.265741 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906599 4.958905 4.029715 45 H 3.453155 4.465322 5.684106 6.108457 5.413438 46 H 3.330104 3.685632 4.786432 5.491666 5.258169 47 H 4.009353 4.749059 5.679860 6.002817 5.434001 48 H 2.665142 3.207540 3.967090 4.283921 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367515 0.000000 33 H 2.967401 4.162700 0.000000 34 H 4.428419 4.980528 4.932077 0.000000 35 H 2.821924 7.100081 4.716077 3.479358 0.000000 36 H 7.828975 8.726824 8.489369 5.173016 5.219205 37 H 9.082146 8.318468 9.186217 5.559780 6.815247 38 H 10.966874 9.037740 10.805002 6.943637 8.936749 39 H 9.374891 7.315584 9.416672 4.961793 8.060792 40 H 7.074121 6.428895 7.512065 2.703580 5.604222 41 H 3.371227 5.059703 4.087941 3.175956 4.531262 42 H 3.392060 7.736274 4.618905 6.934167 6.071241 43 H 2.137743 7.857262 3.943007 6.552919 4.572524 44 H 2.796420 5.163136 2.685933 3.641472 2.566122 45 H 4.096026 4.612437 3.793750 2.552436 3.055008 46 H 4.260370 7.308495 6.156622 2.616859 3.063773 47 H 4.433685 8.528814 6.746335 3.864070 2.517577 48 H 3.080084 7.765531 5.621138 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304076 4.963808 4.307661 0.000000 40 H 4.757205 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732884 9.992855 7.244895 5.378717 42 H 11.087038 12.184222 13.835386 11.496063 9.443882 43 H 9.714279 11.113981 13.068408 11.479264 9.188695 44 H 5.967051 7.011943 8.965518 8.253119 6.074405 45 H 4.770647 5.427634 7.243607 6.626996 4.574445 46 H 5.814309 6.861338 8.425341 6.309385 3.968383 47 H 5.432831 7.012115 8.900824 7.515792 5.117383 48 H 6.732153 8.111852 9.907824 8.018695 5.635105 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955473 4.508710 0.000000 45 H 4.539958 7.164072 6.067122 1.773242 0.000000 46 H 3.523946 6.455650 6.093237 4.759040 4.400001 47 H 4.917065 6.926137 6.014924 4.912515 4.844432 48 H 3.562904 5.188875 4.586885 4.420659 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970034981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426000682 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000009 -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 920. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1277 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 920. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3617 722. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000202 -0.000003040 -0.000001873 2 9 -0.000000512 -0.000001533 -0.000000985 3 9 0.000002185 0.000002693 0.000001283 4 8 0.000000614 0.000000875 0.000000222 5 7 -0.000002061 0.000000846 0.000000726 6 7 -0.000002117 0.000001289 0.000001346 7 7 -0.000002857 0.000002107 0.000001756 8 7 0.000000344 -0.000000937 -0.000000664 9 7 0.000000076 0.000001883 0.000001168 10 6 -0.000002761 0.000002342 0.000002156 11 6 -0.000002432 0.000001184 0.000001334 12 6 -0.000001416 -0.000000465 0.000000027 13 6 0.000000166 -0.000000103 -0.000000139 14 6 0.000000753 -0.000001309 -0.000000945 15 6 0.000002299 -0.000001050 -0.000001097 16 6 0.000000354 -0.000001672 -0.000001170 17 6 -0.000000401 -0.000002570 -0.000001625 18 6 0.000000033 -0.000001408 -0.000000823 19 6 0.000000099 0.000001336 0.000000833 20 6 0.000000010 -0.000000713 -0.000000436 21 6 -0.000000712 -0.000001101 -0.000000645 22 6 -0.000000582 -0.000000508 -0.000000188 23 6 -0.000000014 0.000000651 0.000000433 24 6 0.000000759 0.000001043 0.000000549 25 6 0.000000738 0.000000362 0.000000101 26 6 0.000000576 0.000000199 0.000000094 27 6 0.000001241 0.000001288 0.000000575 28 6 0.000001342 0.000001671 0.000000849 29 6 0.000001190 0.000000921 0.000000352 30 6 0.000000514 -0.000000169 -0.000000205 31 6 0.000000110 -0.000000449 -0.000000359 32 1 -0.000002969 0.000003046 0.000002526 33 1 -0.000002244 0.000000720 0.000000962 34 1 0.000000567 0.000000398 0.000000256 35 1 0.000000351 -0.000001985 -0.000001322 36 1 -0.000000680 -0.000003193 -0.000001897 37 1 -0.000001319 -0.000001935 -0.000000992 38 1 -0.000001252 -0.000000760 -0.000000255 39 1 0.000001353 0.000001879 0.000000951 40 1 0.000001315 0.000000688 0.000000165 41 1 0.000001463 0.000001874 0.000000933 42 1 0.000001377 0.000001222 0.000000540 43 1 0.000000163 -0.000000750 -0.000000513 44 1 -0.000001819 -0.000001027 -0.000000302 45 1 -0.000001697 -0.000000592 -0.000000038 46 1 0.000002720 -0.000000409 -0.000000795 47 1 0.000002726 -0.000001921 -0.000001761 48 1 0.000002608 -0.000000919 -0.000001105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003193 RMS 0.000001352 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 0.000000042 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= -1.86D-11 DEPred=-7.77D-12 R= 2.40D+00 Trust test= 2.40D+00 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.34688430D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976484D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 -0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.664434D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995619 7.983393 6.705350 2 9 0 -2.015820 10.796387 2.824369 3 9 0 2.461921 9.478500 0.052750 4 8 0 1.049063 8.394232 4.505522 5 7 0 1.083581 11.158343 5.096596 6 7 0 2.107078 10.873411 5.928116 7 7 0 2.704420 12.485607 4.456996 8 7 0 -0.529294 7.361546 6.476197 9 7 0 3.815243 4.266424 11.913516 10 6 0 3.051368 11.696196 5.506313 11 6 0 1.457777 12.111897 4.225239 12 6 0 -0.144641 10.403713 5.144057 13 6 0 -0.084434 9.167517 4.203926 14 6 0 -1.387741 8.321467 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201484 7.296354 8.061292 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738412 11.211702 20 6 0 0.111993 6.451373 8.664039 21 6 0 -0.089772 6.418183 10.052229 22 6 0 0.857431 5.854169 10.892029 23 6 0 2.034938 5.317649 10.349718 24 6 0 2.252407 5.352669 8.964998 25 6 0 1.295650 5.915979 8.134338 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202558 9.324516 2.032184 28 6 0 1.349019 9.801978 0.737675 29 6 0 0.392156 10.601097 0.127937 30 6 0 -0.751291 10.927087 0.851524 31 6 0 -0.895472 10.448476 2.144773 32 1 0 4.023669 11.731609 5.978899 33 1 0 0.798729 12.498505 3.461023 34 1 0 0.851650 7.943409 5.351502 35 1 0 -2.242823 8.955945 4.124740 36 1 0 -2.739597 7.103867 8.978926 37 1 0 -0.985774 6.852614 10.484251 38 1 0 0.697625 5.833810 11.965115 39 1 0 3.164661 4.936638 8.549746 40 1 0 1.455237 5.938321 7.061680 41 1 0 1.971926 8.707471 2.479591 42 1 0 0.541105 10.957480 -0.885612 43 1 0 -1.532114 11.548535 0.425907 44 1 0 -0.974364 11.057406 4.872955 45 1 0 -0.277738 10.078346 6.177003 46 1 0 -0.497669 6.482883 3.650289 47 1 0 -2.273076 6.493707 3.600655 48 1 0 -1.346257 7.412245 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892336 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413712 3.860093 5.492001 2.826812 0.000000 6 N 5.915557 5.161149 6.049100 3.047867 1.349132 7 N 7.603649 5.272533 5.338434 4.413831 2.190396 8 N 2.553814 5.229124 7.395237 2.727859 4.349751 9 N 9.344982 12.619600 13.025936 8.920142 10.071292 10 C 7.196433 5.803350 5.916669 3.989207 2.080706 11 C 6.559592 3.969746 5.035152 3.750552 1.344824 12 C 4.052612 3.006070 5.794100 2.422946 1.442306 13 C 4.016749 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744745 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199873 7.172932 2.922787 4.249579 17 C 1.715008 6.301592 9.520812 4.941143 5.873333 18 C 2.541795 6.309951 8.755333 4.027016 5.291365 19 C 8.184294 11.505244 12.136647 7.887248 9.074481 20 C 3.980050 7.583434 9.425495 4.684663 5.985499 21 C 4.700578 8.667196 10.764119 5.997306 6.957311 22 C 6.075184 9.887781 11.541237 6.875763 7.859545 23 C 6.759742 10.151654 11.114070 6.677720 7.912905 24 C 6.290350 9.249819 9.823164 5.530468 7.073651 25 C 4.973047 7.935992 8.908637 4.401233 6.062609 26 C 5.254619 2.376096 3.627787 2.357450 2.959180 27 C 6.423534 3.626557 2.351142 2.646958 3.573191 28 C 7.602387 4.082313 1.346221 4.033410 4.572786 29 C 7.848042 3.620391 2.355802 4.946214 5.047392 30 C 6.926011 2.346963 3.614024 4.796700 4.630429 31 C 5.593399 1.355755 4.073021 3.684327 3.624061 32 H 7.990448 6.877582 6.529533 4.707144 3.122693 33 H 6.731194 3.350257 4.847985 4.242487 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233352 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213676 10.600532 6.002527 6.791756 37 H 4.426989 8.676873 11.295933 6.500950 7.200581 38 H 6.776864 10.749102 12.581771 7.894606 8.699205 39 H 7.115727 9.692986 9.660295 5.725946 7.413821 40 H 4.911152 7.321464 7.916525 3.567972 5.590019 41 H 6.561847 4.514926 2.593094 2.248153 3.693866 42 H 8.886863 4.508634 2.599507 5.991042 6.010112 43 H 7.367734 2.559750 4.514045 5.766746 5.367443 44 H 4.110073 2.312891 6.126612 3.364782 2.072521 45 H 3.472010 3.844043 6.735876 2.718546 2.046183 46 H 4.221930 4.646853 5.538518 2.603279 5.143159 47 H 3.518574 4.379709 6.626976 3.932860 5.938334 48 H 4.645936 3.475777 4.927482 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425386 6.386711 0.000000 9 N 9.077176 11.152963 7.617035 0.000000 10 C 1.321581 1.358163 5.705349 9.840593 0.000000 11 C 2.203459 1.321926 5.619706 11.234710 2.086501 12 C 2.430144 3.594924 3.343252 9.958543 3.466440 13 C 3.268889 4.341828 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704050 6.832742 3.156641 10.327851 6.706619 16 C 4.708197 6.396355 1.304223 8.880048 5.965773 17 C 5.992453 7.999200 2.304994 7.760226 7.312933 18 C 5.202794 7.317346 1.376159 6.856218 6.506624 19 C 8.147486 10.283116 6.471359 1.163318 8.997969 20 C 5.569565 7.799479 2.454855 5.389543 6.791121 21 C 6.456277 8.713655 3.724395 4.831521 7.641305 22 C 7.169020 9.423215 4.867727 3.508992 8.243093 23 C 7.100863 9.303332 5.075132 2.592301 8.073262 24 C 6.302568 8.450160 4.238818 3.509436 7.269194 25 C 5.486525 7.659470 2.858236 4.832346 6.587865 26 C 3.959598 4.231500 4.394711 11.254135 4.543498 27 C 4.289000 4.257675 5.157694 11.403997 4.594838 28 C 5.353811 4.782502 6.512634 12.713145 5.406104 29 C 6.054518 5.257252 7.186388 13.811064 6.098982 30 C 5.826229 5.231669 6.663281 13.696180 6.059605 31 C 4.848666 4.738723 5.331459 12.483467 5.332382 32 H 2.100572 2.150610 6.330420 9.538978 1.081648 33 H 3.230984 2.150299 6.102726 12.178307 3.146632 34 H 3.239366 4.986427 1.873636 8.084747 4.352715 35 H 5.084337 6.086388 3.317776 10.925054 6.119328 36 H 6.856177 8.890910 3.348953 7.721970 8.166014 37 H 6.818424 9.037475 4.065942 5.637459 8.033596 38 H 7.989337 10.229638 5.828167 3.489829 9.034590 39 H 6.575462 8.599381 4.881095 3.491045 7.413970 40 H 5.105387 7.156241 2.511319 5.648467 6.174134 41 H 4.074541 4.326775 4.903109 10.588657 4.388476 42 H 6.991869 5.963100 8.262732 14.809048 6.906796 43 H 6.631276 5.922500 7.425802 14.614669 6.844022 44 H 3.262285 3.968152 4.053129 10.891615 4.125010 45 H 2.526148 4.200786 2.744776 9.134468 3.761677 46 H 5.590165 6.851047 2.959529 9.580962 6.574126 47 H 6.616995 7.836558 3.473134 10.541920 7.684213 48 H 6.029469 6.810229 4.157806 11.271595 6.880554 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323890 1.554237 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732499 4.781467 3.914705 4.691984 18 C 6.617674 4.331327 4.226763 3.662040 4.345549 19 C 10.276603 8.882835 8.851084 8.889262 9.228542 20 C 7.318170 5.298785 5.225766 4.916220 5.464048 21 C 8.292594 6.322785 6.462315 6.129744 6.764066 22 C 9.163278 7.398762 7.523039 7.323995 7.872312 23 C 9.165379 7.597204 7.555394 7.514811 7.903340 24 C 8.293607 6.771889 6.533124 6.569727 6.831546 25 C 7.327806 5.581753 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555858 3.558562 2.529320 3.631784 3.688253 28 C 4.184574 4.691408 3.804238 4.784255 4.697966 29 C 4.495104 5.048621 4.346950 5.135724 5.138535 30 C 4.203060 4.366668 3.844397 4.425734 4.666691 31 C 3.554306 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157675 6.595073 7.551891 33 H 1.080665 2.847929 3.525247 4.801867 5.820943 34 H 4.360292 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745435 2.170178 1.093068 2.158276 36 H 8.080585 5.685859 5.840305 4.953290 5.697777 37 H 8.532657 6.468035 6.753790 6.299237 7.052738 38 H 9.994894 8.253500 8.483000 8.258005 8.858137 39 H 8.549804 7.241485 6.880633 7.045291 7.165093 40 H 6.794001 5.116309 4.578761 4.582250 4.736418 41 H 3.860279 3.802167 2.722791 3.875185 3.838270 42 H 5.319189 6.093753 5.431267 6.189513 6.109928 43 H 4.867417 5.049420 4.694513 5.099548 5.380123 44 H 2.728882 1.090528 2.193458 2.811999 4.226494 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986664 4.210569 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752678 8.693908 29 C 6.577105 8.976994 8.524248 12.810469 9.495459 30 C 5.864678 8.201588 7.933837 12.642359 9.045035 31 C 4.513858 6.829842 6.574512 11.406907 7.713147 32 H 6.755942 7.922145 7.025862 8.792122 7.098738 33 H 5.677229 7.564795 7.155650 11.189753 8.006921 34 H 2.414120 4.133192 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611604 2.942187 37 H 4.824489 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077765 4.648322 2.672958 3.409026 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648540 6.840813 42 H 7.644920 10.048519 9.604235 13.825679 10.568111 43 H 6.509881 8.765171 8.638859 13.542564 9.826035 44 H 3.360263 5.081027 4.953754 9.799815 6.063664 45 H 2.558338 3.871798 3.485469 8.044568 4.414994 46 H 2.756293 4.798091 4.169254 8.518657 5.050779 47 H 2.703064 4.532841 4.421249 9.433382 5.597160 48 H 3.435157 5.726937 5.397136 10.189866 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850092 6.650123 27 C 8.627747 9.521516 9.269801 8.058639 6.990212 28 C 10.014046 10.905859 10.628785 9.396878 8.355505 29 C 10.780566 11.773508 11.623182 10.445103 9.320359 30 C 10.267464 11.363724 11.377371 10.291978 9.074169 31 C 8.911805 10.034680 10.111073 9.076996 7.824284 32 H 7.857793 8.289041 8.012364 7.262577 6.775659 33 H 9.011312 9.968475 10.027314 9.136186 8.088043 34 H 5.030848 5.921351 5.768618 4.661696 3.471568 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175347 8.952796 8.569350 7.307111 6.342392 42 H 11.859157 12.839653 12.659853 11.461980 10.360770 43 H 11.003043 12.152179 12.248667 11.208365 9.957000 44 H 7.009264 8.164459 8.485024 7.726635 6.497988 45 H 5.333807 6.431465 6.739752 6.042067 4.861276 46 H 6.415248 7.394213 7.256323 6.089863 4.862517 47 H 6.811412 7.960729 8.092710 7.110425 5.798607 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510010 5.415656 6.192549 6.978518 7.052481 33 H 3.027616 3.504121 3.871782 3.856803 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008922 5.062022 4.101708 36 H 7.271858 8.290300 9.587221 10.018907 9.199187 37 H 8.272496 9.073948 10.447285 11.099688 10.461632 38 H 9.975706 10.540546 11.925858 12.764762 12.310676 39 H 8.076085 8.098267 9.380647 10.521395 10.511079 40 H 5.840844 6.068442 7.411624 8.423088 8.265748 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906603 4.958911 4.029722 45 H 3.453155 4.465318 5.684102 6.108456 5.413441 46 H 3.330105 3.685636 4.786436 5.491670 5.258171 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207546 3.967098 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367488 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980540 4.932099 0.000000 35 H 2.821926 7.100080 4.716067 3.479359 0.000000 36 H 7.828975 8.726850 8.489353 5.173016 5.219205 37 H 9.082140 8.318492 9.186200 5.559773 6.815245 38 H 10.966869 9.037775 10.804997 6.943631 8.936747 39 H 9.374898 7.315652 9.416717 4.961800 8.060793 40 H 7.074129 6.428953 7.512106 2.703591 5.604223 41 H 3.371227 5.059666 4.087975 3.175954 4.531265 42 H 3.392061 7.736217 4.618914 6.934166 6.071245 43 H 2.137743 7.857224 3.942994 6.552919 4.572526 44 H 2.796426 5.163138 2.685922 3.641471 2.566117 45 H 4.096031 4.612443 3.793745 2.552435 3.055017 46 H 4.260370 7.308492 6.156637 2.616855 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765518 5.621147 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727035 2.462672 0.000000 39 H 6.304073 4.963808 4.307660 0.000000 40 H 4.757202 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732873 9.992845 7.244900 5.378726 42 H 11.087039 12.184214 13.835378 11.496067 9.443889 43 H 9.714279 11.113976 13.068403 11.479270 9.188702 44 H 5.967035 7.011922 8.965503 8.253128 6.074414 45 H 4.770643 5.427619 7.243594 6.627004 4.574458 46 H 5.814313 6.861340 8.425341 6.309375 3.968372 47 H 5.432838 7.012122 8.900827 7.515780 5.117369 48 H 6.732157 8.111853 9.907823 8.018688 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508718 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523950 6.455654 6.093238 4.759035 4.400001 47 H 4.917070 6.926144 6.014927 4.912509 4.844438 48 H 3.562910 5.188881 4.586887 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970123640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426089070 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000009 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 3.11D-15 for 1882. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2089 302. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2785. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2392 71. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000233 -0.000003015 -0.000001936 2 9 -0.000000481 -0.000001570 -0.000000815 3 9 0.000002076 0.000002700 0.000001347 4 8 0.000000647 0.000000656 0.000000520 5 7 -0.000001971 0.000000637 0.000000888 6 7 -0.000002351 0.000001536 0.000001393 7 7 -0.000002874 0.000002273 0.000002020 8 7 0.000000507 -0.000000857 -0.000000670 9 7 0.000000164 0.000001854 0.000001245 10 6 -0.000002678 0.000002183 0.000001939 11 6 -0.000002293 0.000001115 0.000001084 12 6 -0.000001432 -0.000000263 0.000000074 13 6 0.000000083 -0.000000198 -0.000000114 14 6 0.000000784 -0.000001230 -0.000000992 15 6 0.000002303 -0.000001185 -0.000001234 16 6 0.000000375 -0.000001591 -0.000001068 17 6 -0.000000340 -0.000002592 -0.000001539 18 6 -0.000000016 -0.000001429 -0.000000982 19 6 -0.000000159 0.000001436 0.000000639 20 6 0.000000016 -0.000000718 -0.000000521 21 6 -0.000000689 -0.000001159 -0.000000457 22 6 -0.000000668 -0.000000464 -0.000000176 23 6 0.000000200 0.000000573 0.000000415 24 6 0.000000785 0.000001039 0.000000645 25 6 0.000000810 0.000000366 0.000000094 26 6 0.000000460 0.000000225 -0.000000008 27 6 0.000001125 0.000001318 0.000000638 28 6 0.000001614 0.000001619 0.000000668 29 6 0.000001103 0.000000933 0.000000396 30 6 0.000000421 -0.000000142 -0.000000182 31 6 0.000000245 -0.000000543 -0.000000347 32 1 -0.000003006 0.000003042 0.000002556 33 1 -0.000002281 0.000000711 0.000000894 34 1 0.000000540 0.000000517 0.000000112 35 1 0.000000371 -0.000001945 -0.000001335 36 1 -0.000000750 -0.000003181 -0.000001909 37 1 -0.000001329 -0.000001960 -0.000000998 38 1 -0.000001278 -0.000000770 -0.000000272 39 1 0.000001342 0.000001911 0.000000928 40 1 0.000001322 0.000000684 0.000000186 41 1 0.000001466 0.000001886 0.000000908 42 1 0.000001397 0.000001226 0.000000495 43 1 0.000000185 -0.000000746 -0.000000516 44 1 -0.000001839 -0.000000994 -0.000000281 45 1 -0.000001716 -0.000000686 -0.000000115 46 1 0.000002705 -0.000000402 -0.000000786 47 1 0.000002734 -0.000001884 -0.000001746 48 1 0.000002603 -0.000000917 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003181 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000044 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= 7.28D-12 DEPred=-6.66D-12 R=-1.09D+00 Trust test=-1.09D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.84568712D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976503D-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 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 -0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 -0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.740773D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995621 7.983385 6.705346 2 9 0 -2.015820 10.796394 2.824373 3 9 0 2.461902 9.478487 0.052734 4 8 0 1.049062 8.394236 4.505519 5 7 0 1.083588 11.158336 5.096603 6 7 0 2.107066 10.873408 5.928147 7 7 0 2.704449 12.485580 4.457017 8 7 0 -0.529292 7.361554 6.476196 9 7 0 3.815249 4.266440 11.913518 10 6 0 3.051370 11.696181 5.506351 11 6 0 1.457809 12.111876 4.225240 12 6 0 -0.144641 10.403717 5.144054 13 6 0 -0.084436 9.167520 4.203923 14 6 0 -1.387742 8.321471 4.371862 15 6 0 -1.376300 7.099209 3.446650 16 6 0 -1.519538 7.873714 5.799364 17 6 0 -2.201486 7.296347 8.061288 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016504 4.738426 11.211703 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089778 6.418171 10.052226 22 6 0 0.857425 5.854160 10.892026 23 6 0 2.034943 5.317660 10.349718 24 6 0 2.252421 5.352695 8.965000 25 6 0 1.295662 5.916002 8.134338 26 6 0 0.061836 9.644873 2.768030 27 6 0 1.202548 9.324512 2.032175 28 6 0 1.349005 9.801971 0.737664 29 6 0 0.392141 10.601092 0.127929 30 6 0 -0.751301 10.927087 0.851521 31 6 0 -0.895477 10.448479 2.144772 32 1 0 4.023663 11.731592 5.978957 33 1 0 0.798778 12.498477 3.461005 34 1 0 0.851649 7.943416 5.351500 35 1 0 -2.242824 8.955950 4.124740 36 1 0 -2.739600 7.103856 8.978919 37 1 0 -0.985789 6.852586 10.484246 38 1 0 0.697612 5.833788 11.965111 39 1 0 3.164682 4.936680 8.549749 40 1 0 1.455257 5.938356 7.061682 41 1 0 1.971917 8.707465 2.479579 42 1 0 0.541087 10.957472 -0.885621 43 1 0 -1.532123 11.548538 0.425907 44 1 0 -0.974357 11.057417 4.872947 45 1 0 -0.277748 10.078350 6.176998 46 1 0 -0.497674 6.482886 3.650285 47 1 0 -2.273081 6.493713 3.600655 48 1 0 -1.346264 7.412249 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892338 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622499 4.241475 4.795728 0.000000 5 N 5.413716 3.860099 5.492017 2.826804 0.000000 6 N 5.915547 5.161157 6.049148 3.047875 1.349132 7 N 7.603653 5.272553 5.338458 4.413814 2.190396 8 N 2.553814 5.229121 7.395236 2.727857 4.349738 9 N 9.344982 12.619596 13.025942 8.920143 10.071273 10 C 7.196426 5.803365 5.916720 3.989203 2.080706 11 C 6.559603 3.969763 5.035150 3.750530 1.344824 12 C 4.052620 3.006065 5.794105 2.422946 1.442306 13 C 4.016752 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900281 2.441551 3.831518 15 C 3.744739 3.803339 5.649020 2.946299 5.024929 16 C 1.735412 4.199871 7.172929 2.922786 4.249574 17 C 1.715008 6.301593 9.520811 4.941145 5.873332 18 C 2.541795 6.309950 8.755333 4.027016 5.291357 19 C 8.184294 11.505241 12.136653 7.887248 9.074462 20 C 3.980050 7.583432 9.425497 4.684663 5.985486 21 C 4.700577 8.667198 10.764128 5.997312 6.957310 22 C 6.075184 9.887782 11.541246 6.875768 7.859540 23 C 6.759743 10.151651 11.114075 6.677720 7.912888 24 C 6.290351 9.249812 9.823162 5.530462 7.073622 25 C 4.973048 7.935986 8.908633 4.401226 6.062580 26 C 5.254621 2.376095 3.627787 2.357451 2.959189 27 C 6.423533 3.626557 2.351142 2.646960 3.573203 28 C 7.602385 4.082314 1.346221 4.033412 4.572802 29 C 7.848040 3.620392 2.355802 4.946215 5.047409 30 C 6.926011 2.346963 3.614025 4.796701 4.630444 31 C 5.593400 1.355755 4.073021 3.684327 3.624072 32 H 7.990435 6.877598 6.529601 4.707145 3.122692 33 H 6.731216 3.350276 4.847951 4.242457 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233339 35 H 2.858691 2.264888 6.244095 3.361105 4.106098 36 H 2.451174 7.213677 10.600532 6.002528 6.791757 37 H 4.426988 8.676879 11.295945 6.500960 7.200591 38 H 6.776863 10.749105 12.581784 7.894614 8.699207 39 H 7.115728 9.692976 9.660289 5.725936 7.413783 40 H 4.911154 7.321454 7.916515 3.567956 5.589979 41 H 6.561847 4.514926 2.593094 2.248156 3.693874 42 H 8.886860 4.508634 2.599507 5.991044 6.010130 43 H 7.367734 2.559751 4.514045 5.766747 5.367458 44 H 4.110093 2.312884 6.126610 3.364782 2.072522 45 H 3.472012 3.844031 6.735883 2.718548 2.046182 46 H 4.221923 4.646854 5.538510 2.603282 5.143157 47 H 3.518564 4.379710 6.626967 3.932861 5.938333 48 H 4.645931 3.475779 4.927472 3.337082 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425366 6.386690 0.000000 9 N 9.077146 11.152916 7.617035 0.000000 10 C 1.321581 1.358163 5.705325 9.840546 0.000000 11 C 2.203459 1.321926 5.619692 11.234679 2.086501 12 C 2.430143 3.594925 3.343250 9.958541 3.466440 13 C 3.268897 4.341826 2.936433 9.933076 4.233642 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704056 6.832741 3.156644 10.327856 6.706623 16 C 4.708185 6.396348 1.304223 8.880048 5.965761 17 C 5.992435 7.999194 2.304994 7.760226 7.312915 18 C 5.202773 7.317329 1.376160 6.856218 6.506599 19 C 8.147457 10.283071 6.471359 1.163318 8.997922 20 C 5.569539 7.799451 2.454855 5.389542 6.791088 21 C 6.456260 8.713640 3.724397 4.831520 7.641281 22 C 7.168999 9.423193 4.867728 3.508991 8.243063 23 C 7.100833 9.303292 5.075133 2.592300 8.073218 24 C 6.302529 8.450105 4.238818 3.509436 7.269139 25 C 5.486486 7.659420 2.858236 4.832346 6.587814 26 C 3.959622 4.231512 4.394710 11.254137 4.543521 27 C 4.289036 4.257689 5.157693 11.404001 4.594873 28 C 5.353853 4.782527 6.512633 12.713149 5.406149 29 C 6.054556 5.257287 7.186386 13.811067 6.099028 30 C 5.826257 5.231702 6.663279 13.696181 6.059642 31 C 4.848686 4.738747 5.331457 12.483466 5.332408 32 H 2.100572 2.150610 6.330393 9.538918 1.081648 33 H 3.230984 2.150299 6.102715 12.178280 3.146632 34 H 3.239360 4.986404 1.873634 8.084748 4.352700 35 H 5.084336 6.086395 3.317776 10.925054 6.119330 36 H 6.856159 8.890907 3.348953 7.721971 8.165997 37 H 6.818417 9.037476 4.065944 5.637458 8.033586 38 H 7.989322 10.229624 5.828168 3.489828 9.034567 39 H 6.575416 8.599312 4.881094 3.491046 7.413903 40 H 5.105341 7.156179 2.511318 5.648467 6.174073 41 H 4.074579 4.326779 4.903108 10.588662 4.388506 42 H 6.991909 5.963139 8.262730 14.809052 6.906846 43 H 6.631301 5.922537 7.425801 14.614669 6.844058 44 H 3.262281 3.968156 4.053134 10.891618 4.125010 45 H 2.526140 4.200784 2.744772 9.134472 3.761671 46 H 5.590171 6.851040 2.959532 9.580968 6.574127 47 H 6.616997 7.836557 3.473138 10.541925 7.684213 48 H 6.029482 6.810233 4.157809 11.271600 6.880565 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162054 4.732506 4.781470 3.914705 4.691980 18 C 6.617665 4.331330 4.226764 3.662041 4.345549 19 C 10.276573 8.882833 8.851084 8.889264 9.228547 20 C 7.318154 5.298786 5.225767 4.916220 5.464049 21 C 8.292591 6.322796 6.462322 6.129746 6.764066 22 C 9.163269 7.398770 7.523044 7.323997 7.872313 23 C 9.165352 7.597204 7.555395 7.514813 7.903344 24 C 8.293567 6.771880 6.533119 6.569728 6.831553 25 C 7.327768 5.581744 5.284431 5.209910 5.523929 26 C 3.187209 2.502791 1.520213 2.534748 3.001527 27 C 3.555853 3.558566 2.529320 3.631781 3.688248 28 C 4.184576 4.691412 3.804238 4.784252 4.697959 29 C 4.495116 5.048623 4.346950 5.135721 5.138529 30 C 4.203078 4.366668 3.844396 4.425731 4.666687 31 C 3.554319 3.092159 2.557097 3.118721 3.625422 32 H 3.131093 4.453658 5.157682 6.595072 7.551897 33 H 1.080665 2.847931 3.525233 4.801865 5.820934 34 H 4.360269 2.662464 1.921359 2.473356 3.050393 35 H 4.864632 2.745433 2.170177 1.093068 2.158276 36 H 8.080592 5.685868 5.840308 4.953290 5.697772 37 H 8.532670 6.468054 6.753800 6.299240 7.052736 38 H 9.994893 8.253513 8.483008 8.258008 8.858137 39 H 8.549751 7.241470 6.880624 7.045290 7.165102 40 H 6.793950 5.116290 4.578749 4.582249 4.736428 41 H 3.860265 3.802172 2.722792 3.875182 3.838264 42 H 5.319203 6.093755 5.431267 6.189509 6.109922 43 H 4.867440 5.049419 4.694512 5.099547 5.380121 44 H 2.728890 1.090528 2.193459 2.812005 4.226498 45 H 3.310097 1.091126 2.181744 2.752676 4.187708 46 H 5.986653 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716842 1.403169 22 C 5.971915 4.410206 3.771789 2.451260 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451290 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202886 6.705507 27 C 4.868909 7.214645 6.516518 10.420477 7.309295 28 C 6.129234 8.515844 7.875813 11.752682 8.693909 29 C 6.577102 8.976994 8.524247 12.810471 9.495459 30 C 5.864676 8.201588 7.933836 12.642359 9.045035 31 C 4.513857 6.829843 6.574512 11.406907 7.713147 32 H 6.755927 7.922119 7.025830 8.792063 7.098695 33 H 5.677230 7.564809 7.155649 11.189728 8.006911 34 H 2.414119 4.133192 3.109912 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026800 2.681295 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648545 6.840816 42 H 7.644917 10.048518 9.604235 13.825682 10.568112 43 H 6.509879 8.765171 8.638858 13.542564 9.826035 44 H 3.360272 5.081044 4.953765 9.799819 6.063672 45 H 2.558333 3.871802 3.485470 8.044572 4.414996 46 H 2.756293 4.798087 4.169254 8.518663 5.050782 47 H 2.703063 4.532835 4.421248 9.433387 5.597161 48 H 3.435157 5.726934 5.397136 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968318 9.000099 8.949855 7.850088 6.650118 27 C 8.627754 9.521524 9.269804 8.058636 6.990208 28 C 10.014053 10.905867 10.628788 9.396875 8.355501 29 C 10.780572 11.773514 11.623184 10.445100 9.320354 30 C 10.267469 11.363729 11.377371 10.291974 9.074164 31 C 8.911810 10.034684 10.111073 9.076991 7.824279 32 H 7.857758 8.289000 8.012308 7.262512 6.775599 33 H 9.011318 9.968473 10.027293 9.136149 8.088010 34 H 5.030853 5.921356 5.768618 4.661692 3.471562 35 H 6.797869 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290414 37 H 1.085446 2.135551 3.391005 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175355 8.952804 8.569354 7.307109 6.342388 42 H 11.859163 12.839659 12.659855 11.461977 10.360766 43 H 11.003047 12.152183 12.248666 11.208360 9.956995 44 H 7.009281 8.164473 8.485029 7.726632 6.497985 45 H 5.333820 6.431476 6.739755 6.042062 4.861269 46 H 6.415248 7.394214 7.256328 6.089872 4.862524 47 H 6.811408 7.960728 8.092714 7.110435 5.798617 48 H 7.818391 8.910810 8.889418 7.764967 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510038 5.415700 6.192607 6.978575 7.052524 33 H 3.027599 3.504089 3.871754 3.856789 3.417809 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271860 8.290301 9.587221 10.018907 9.199187 37 H 8.272507 9.073959 10.447296 11.099698 10.461641 38 H 9.975714 10.540556 11.925869 12.764771 12.310684 39 H 8.076077 8.098260 9.380640 10.521388 10.511071 40 H 5.840833 6.068431 7.411613 8.423078 8.265739 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906600 4.958906 4.029715 45 H 3.453155 4.465323 5.684106 6.108457 5.413438 46 H 3.330103 3.685631 4.786430 5.491665 5.258169 47 H 4.009353 4.749058 5.679859 6.002816 5.434001 48 H 2.665141 3.207539 3.967089 4.283920 3.886528 31 32 33 34 35 31 C 0.000000 32 H 6.367518 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980527 4.932074 0.000000 35 H 2.821925 7.100082 4.716077 3.479358 0.000000 36 H 7.828976 8.726823 8.489372 5.173017 5.219205 37 H 9.082149 8.318470 9.186222 5.559782 6.815248 38 H 10.966876 9.037740 10.805005 6.943638 8.936749 39 H 9.374889 7.315576 9.416666 4.961792 8.060792 40 H 7.074119 6.428888 7.512059 2.703577 5.604222 41 H 3.371227 5.059708 4.087936 3.175956 4.531262 42 H 3.392060 7.736280 4.618903 6.934167 6.071241 43 H 2.137743 7.857266 3.943007 6.552919 4.572524 44 H 2.796420 5.163136 2.685934 3.641472 2.566122 45 H 4.096026 4.612436 3.793750 2.552436 3.055007 46 H 4.260369 7.308496 6.156619 2.616859 3.063773 47 H 4.433685 8.528815 6.746333 3.864070 2.517577 48 H 3.080084 7.765533 5.621136 3.718299 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324865 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304077 4.963808 4.307660 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732886 9.992857 7.244893 5.378714 42 H 11.087039 12.184224 13.835388 11.496060 9.443879 43 H 9.714279 11.113984 13.068409 11.479262 9.188694 44 H 5.967054 7.011948 8.965521 8.253117 6.074403 45 H 4.770649 5.427638 7.243610 6.626994 4.574442 46 H 5.814308 6.861338 8.425341 6.309386 3.968384 47 H 5.432830 7.012114 8.900823 7.515794 5.117385 48 H 6.732152 8.111851 9.907824 8.018696 5.635106 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955474 4.508710 0.000000 45 H 4.539958 7.164073 6.067122 1.773242 0.000000 46 H 3.523944 6.455648 6.093237 4.759040 4.400001 47 H 4.917064 6.926136 6.014923 4.912515 4.844432 48 H 3.562903 5.188873 4.586885 4.420659 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969676034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425641781 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2400 613. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2754 383. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000191 -0.000003049 -0.000001853 2 9 -0.000000502 -0.000001541 -0.000000989 3 9 0.000002194 0.000002692 0.000001278 4 8 0.000000620 0.000000875 0.000000200 5 7 -0.000002179 0.000000763 0.000000765 6 7 -0.000002067 0.000001304 0.000001327 7 7 -0.000002755 0.000002057 0.000001849 8 7 0.000000366 -0.000000939 -0.000000677 9 7 0.000000051 0.000001898 0.000001145 10 6 -0.000002762 0.000002418 0.000002087 11 6 -0.000002388 0.000001207 0.000001356 12 6 -0.000001422 -0.000000478 0.000000016 13 6 0.000000200 -0.000000085 -0.000000122 14 6 0.000000745 -0.000001328 -0.000000940 15 6 0.000002299 -0.000001038 -0.000001086 16 6 0.000000337 -0.000001669 -0.000001170 17 6 -0.000000428 -0.000002558 -0.000001642 18 6 0.000000012 -0.000001411 -0.000000806 19 6 0.000000234 0.000001259 0.000000948 20 6 0.000000010 -0.000000714 -0.000000405 21 6 -0.000000746 -0.000001078 -0.000000677 22 6 -0.000000655 -0.000000475 -0.000000166 23 6 -0.000000039 0.000000662 0.000000426 24 6 0.000000768 0.000001050 0.000000448 25 6 0.000000733 0.000000363 0.000000074 26 6 0.000000561 0.000000203 0.000000091 27 6 0.000001268 0.000001283 0.000000553 28 6 0.000001330 0.000001670 0.000000872 29 6 0.000001182 0.000000926 0.000000351 30 6 0.000000530 -0.000000176 -0.000000208 31 6 0.000000080 -0.000000432 -0.000000358 32 1 -0.000003007 0.000003040 0.000002507 33 1 -0.000002290 0.000000739 0.000000918 34 1 0.000000563 0.000000385 0.000000271 35 1 0.000000346 -0.000001978 -0.000001327 36 1 -0.000000661 -0.000003193 -0.000001904 37 1 -0.000001306 -0.000001938 -0.000000997 38 1 -0.000001250 -0.000000761 -0.000000233 39 1 0.000001366 0.000001871 0.000000953 40 1 0.000001312 0.000000690 0.000000169 41 1 0.000001462 0.000001874 0.000000936 42 1 0.000001377 0.000001223 0.000000539 43 1 0.000000162 -0.000000752 -0.000000509 44 1 -0.000001825 -0.000001023 -0.000000311 45 1 -0.000001695 -0.000000584 -0.000000030 46 1 0.000002723 -0.000000411 -0.000000795 47 1 0.000002727 -0.000001923 -0.000001763 48 1 0.000002608 -0.000000918 -0.000001110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003193 RMS 0.000001352 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 0.000000044 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= -1.41D-11 DEPred=-8.74D-12 R= 1.61D+00 Trust test= 1.61D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-2.84276992D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976481D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 -0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 -0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 -0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 0.00000 0.00000 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2.11957 -0.00000 0.00000 0.00000 0.00000 2.11957 A78 2.08230 0.00000 0.00000 0.00000 0.00000 2.08230 A79 2.11936 -0.00000 0.00000 0.00000 0.00000 2.11936 A80 2.08153 -0.00000 0.00000 -0.00000 -0.00000 2.08153 A81 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A82 2.05433 -0.00000 0.00000 -0.00000 -0.00000 2.05433 A83 2.14549 -0.00000 0.00000 -0.00000 -0.00000 2.14549 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D2 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D3 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D4 -3.10973 -0.00000 0.00000 0.00000 0.00000 -3.10973 D5 1.28137 -0.00000 0.00000 0.00000 0.00000 1.28137 D6 -0.82922 0.00000 0.00000 0.00000 0.00000 -0.82922 D7 -2.93627 -0.00000 0.00000 0.00000 0.00000 -2.93627 D8 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D9 3.06121 -0.00000 0.00000 -0.00000 -0.00000 3.06120 D10 -0.01017 0.00000 0.00000 0.00000 0.00000 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0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.619154D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995619 7.983393 6.705351 2 9 0 -2.015820 10.796387 2.824369 3 9 0 2.461921 9.478500 0.052750 4 8 0 1.049063 8.394232 4.505522 5 7 0 1.083581 11.158343 5.096596 6 7 0 2.107078 10.873411 5.928116 7 7 0 2.704420 12.485606 4.456996 8 7 0 -0.529294 7.361546 6.476198 9 7 0 3.815243 4.266424 11.913516 10 6 0 3.051368 11.696196 5.506313 11 6 0 1.457778 12.111897 4.225239 12 6 0 -0.144641 10.403713 5.144057 13 6 0 -0.084434 9.167517 4.203926 14 6 0 -1.387741 8.321467 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201484 7.296354 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738412 11.211702 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089772 6.418182 10.052229 22 6 0 0.857430 5.854169 10.892029 23 6 0 2.034938 5.317650 10.349718 24 6 0 2.252408 5.352669 8.964998 25 6 0 1.295650 5.915980 8.134338 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202558 9.324515 2.032184 28 6 0 1.349019 9.801978 0.737675 29 6 0 0.392156 10.601096 0.127937 30 6 0 -0.751291 10.927087 0.851524 31 6 0 -0.895472 10.448476 2.144773 32 1 0 4.023669 11.731608 5.978899 33 1 0 0.798729 12.498504 3.461023 34 1 0 0.851650 7.943410 5.351502 35 1 0 -2.242823 8.955945 4.124740 36 1 0 -2.739597 7.103867 8.978926 37 1 0 -0.985775 6.852613 10.484251 38 1 0 0.697624 5.833809 11.965115 39 1 0 3.164662 4.936639 8.549746 40 1 0 1.455238 5.938322 7.061680 41 1 0 1.971926 8.707471 2.479591 42 1 0 0.541105 10.957479 -0.885612 43 1 0 -1.532113 11.548535 0.425907 44 1 0 -0.974364 11.057406 4.872955 45 1 0 -0.277739 10.078346 6.177003 46 1 0 -0.497669 6.482883 3.650289 47 1 0 -2.273076 6.493707 3.600656 48 1 0 -1.346258 7.412245 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413712 3.860093 5.492001 2.826812 0.000000 6 N 5.915558 5.161150 6.049100 3.047867 1.349132 7 N 7.603649 5.272533 5.338434 4.413831 2.190396 8 N 2.553814 5.229124 7.395237 2.727859 4.349751 9 N 9.344982 12.619600 13.025935 8.920142 10.071292 10 C 7.196433 5.803350 5.916669 3.989207 2.080706 11 C 6.559592 3.969746 5.035151 3.750552 1.344824 12 C 4.052613 3.006070 5.794100 2.422946 1.442306 13 C 4.016749 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744745 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199873 7.172932 2.922787 4.249579 17 C 1.715008 6.301592 9.520812 4.941143 5.873333 18 C 2.541795 6.309951 8.755333 4.027016 5.291365 19 C 8.184294 11.505244 12.136647 7.887247 9.074480 20 C 3.980050 7.583434 9.425495 4.684663 5.985499 21 C 4.700578 8.667197 10.764119 5.997306 6.957311 22 C 6.075185 9.887782 11.541236 6.875763 7.859545 23 C 6.759742 10.151654 11.114070 6.677720 7.912905 24 C 6.290350 9.249819 9.823163 5.530467 7.073651 25 C 4.973047 7.935992 8.908636 4.401232 6.062608 26 C 5.254620 2.376096 3.627787 2.357450 2.959180 27 C 6.423534 3.626557 2.351142 2.646958 3.573191 28 C 7.602387 4.082313 1.346221 4.033409 4.572786 29 C 7.848042 3.620391 2.355802 4.946214 5.047392 30 C 6.926011 2.346963 3.614024 4.796700 4.630429 31 C 5.593400 1.355755 4.073021 3.684327 3.624061 32 H 7.990448 6.877582 6.529533 4.707144 3.122693 33 H 6.731195 3.350257 4.847985 4.242487 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233352 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213676 10.600532 6.002527 6.791756 37 H 4.426989 8.676874 11.295933 6.500950 7.200581 38 H 6.776864 10.749102 12.581771 7.894606 8.699206 39 H 7.115727 9.692985 9.660294 5.725946 7.413820 40 H 4.911152 7.321464 7.916525 3.567971 5.590018 41 H 6.561847 4.514926 2.593094 2.248153 3.693866 42 H 8.886863 4.508634 2.599507 5.991042 6.010112 43 H 7.367734 2.559750 4.514045 5.766746 5.367443 44 H 4.110074 2.312891 6.126612 3.364782 2.072521 45 H 3.472010 3.844043 6.735876 2.718546 2.046183 46 H 4.221930 4.646853 5.538518 2.603279 5.143159 47 H 3.518574 4.379709 6.626976 3.932860 5.938334 48 H 4.645936 3.475777 4.927482 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425386 6.386711 0.000000 9 N 9.077175 11.152963 7.617035 0.000000 10 C 1.321581 1.358163 5.705349 9.840593 0.000000 11 C 2.203459 1.321926 5.619706 11.234709 2.086501 12 C 2.430144 3.594924 3.343252 9.958543 3.466441 13 C 3.268889 4.341828 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704050 6.832742 3.156641 10.327851 6.706619 16 C 4.708197 6.396355 1.304223 8.880048 5.965773 17 C 5.992453 7.999200 2.304994 7.760226 7.312933 18 C 5.202795 7.317346 1.376159 6.856218 6.506624 19 C 8.147486 10.283115 6.471358 1.163318 8.997968 20 C 5.569565 7.799479 2.454855 5.389542 6.791121 21 C 6.456278 8.713655 3.724395 4.831521 7.641305 22 C 7.169020 9.423216 4.867727 3.508992 8.243093 23 C 7.100863 9.303332 5.075132 2.592301 8.073262 24 C 6.302568 8.450159 4.238818 3.509436 7.269193 25 C 5.486525 7.659469 2.858236 4.832346 6.587865 26 C 3.959598 4.231500 4.394711 11.254135 4.543498 27 C 4.289000 4.257675 5.157694 11.403996 4.594838 28 C 5.353811 4.782501 6.512634 12.713144 5.406104 29 C 6.054518 5.257252 7.186388 13.811064 6.098982 30 C 5.826229 5.231668 6.663281 13.696180 6.059605 31 C 4.848666 4.738723 5.331459 12.483466 5.332382 32 H 2.100572 2.150609 6.330420 9.538978 1.081648 33 H 3.230984 2.150299 6.102726 12.178306 3.146632 34 H 3.239366 4.986427 1.873636 8.084747 4.352715 35 H 5.084337 6.086388 3.317776 10.925054 6.119328 36 H 6.856177 8.890911 3.348953 7.721970 8.166015 37 H 6.818425 9.037476 4.065942 5.637459 8.033597 38 H 7.989337 10.229638 5.828167 3.489829 9.034590 39 H 6.575461 8.599379 4.881095 3.491045 7.413968 40 H 5.105386 7.156240 2.511319 5.648467 6.174133 41 H 4.074541 4.326775 4.903109 10.588657 4.388476 42 H 6.991869 5.963100 8.262732 14.809047 6.906796 43 H 6.631276 5.922499 7.425802 14.614668 6.844022 44 H 3.262285 3.968152 4.053129 10.891615 4.125010 45 H 2.526148 4.200786 2.744777 9.134469 3.761677 46 H 5.590165 6.851047 2.959529 9.580961 6.574125 47 H 6.616995 7.836558 3.473134 10.541919 7.684213 48 H 6.029469 6.810228 4.157806 11.271595 6.880554 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323890 1.554237 0.000000 14 C 4.741923 2.545060 1.562886 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953081 2.505770 1.501871 2.481056 17 C 7.162050 4.732499 4.781467 3.914705 4.691984 18 C 6.617674 4.331328 4.226763 3.662040 4.345549 19 C 10.276602 8.882834 8.851083 8.889262 9.228542 20 C 7.318170 5.298785 5.225766 4.916220 5.464048 21 C 8.292594 6.322786 6.462316 6.129744 6.764066 22 C 9.163279 7.398762 7.523039 7.323995 7.872312 23 C 9.165378 7.597204 7.555394 7.514811 7.903340 24 C 8.293607 6.771888 6.533123 6.569727 6.831546 25 C 7.327805 5.581753 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555857 3.558562 2.529320 3.631784 3.688253 28 C 4.184573 4.691408 3.804238 4.784255 4.697966 29 C 4.495103 5.048621 4.346950 5.135724 5.138535 30 C 4.203060 4.366668 3.844397 4.425734 4.666691 31 C 3.554306 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157675 6.595073 7.551891 33 H 1.080665 2.847929 3.525246 4.801867 5.820943 34 H 4.360292 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080585 5.685860 5.840305 4.953290 5.697777 37 H 8.532658 6.468036 6.753790 6.299237 7.052738 38 H 9.994894 8.253500 8.483000 8.258005 8.858137 39 H 8.549803 7.241484 6.880632 7.045290 7.165093 40 H 6.794000 5.116308 4.578760 4.582250 4.736418 41 H 3.860279 3.802167 2.722791 3.875185 3.838270 42 H 5.319189 6.093752 5.431267 6.189513 6.109928 43 H 4.867417 5.049420 4.694513 5.099549 5.380123 44 H 2.728883 1.090528 2.193458 2.811999 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986664 4.210569 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420473 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201588 7.933837 12.642358 9.045036 31 C 4.513858 6.829842 6.574512 11.406907 7.713147 32 H 6.755942 7.922145 7.025863 8.792122 7.098737 33 H 5.677229 7.564796 7.155651 11.189752 8.006921 34 H 2.414120 4.133192 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611604 2.942187 37 H 4.824490 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077765 4.648322 2.672958 3.409025 39 H 6.175169 5.882378 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648539 6.840813 42 H 7.644920 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765171 8.638859 13.542563 9.826035 44 H 3.360263 5.081027 4.953755 9.799815 6.063665 45 H 2.558338 3.871799 3.485469 8.044569 4.414994 46 H 2.756293 4.798091 4.169255 8.518657 5.050779 47 H 2.703064 4.532841 4.421249 9.433382 5.597160 48 H 3.435157 5.726937 5.397136 10.189866 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850092 6.650123 27 C 8.627747 9.521516 9.269801 8.058638 6.990212 28 C 10.014046 10.905859 10.628784 9.396877 8.355504 29 C 10.780566 11.773508 11.623182 10.445103 9.320358 30 C 10.267464 11.363725 11.377371 10.291977 9.074169 31 C 8.911806 10.034680 10.111073 9.076996 7.824284 32 H 7.857793 8.289042 8.012364 7.262576 6.775658 33 H 9.011313 9.968475 10.027313 9.136185 8.088043 34 H 5.030848 5.921351 5.768618 4.661696 3.471568 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175347 8.952796 8.569350 7.307111 6.342392 42 H 11.859157 12.839653 12.659853 11.461979 10.360770 43 H 11.003043 12.152179 12.248666 11.208364 9.956999 44 H 7.009264 8.164460 8.485025 7.726635 6.497988 45 H 5.333808 6.431466 6.739752 6.042067 4.861276 46 H 6.415248 7.394213 7.256323 6.089864 4.862517 47 H 6.811411 7.960729 8.092710 7.110425 5.798608 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510010 5.415656 6.192549 6.978518 7.052481 33 H 3.027616 3.504121 3.871782 3.856802 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062022 4.101708 36 H 7.271858 8.290300 9.587221 10.018907 9.199187 37 H 8.272497 9.073948 10.447285 11.099688 10.461633 38 H 9.975706 10.540546 11.925858 12.764762 12.310676 39 H 8.076084 8.098266 9.380646 10.521394 10.511078 40 H 5.840844 6.068441 7.411623 8.423087 8.265747 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906603 4.958911 4.029722 45 H 3.453155 4.465318 5.684102 6.108456 5.413441 46 H 3.330105 3.685636 4.786436 5.491670 5.258171 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207546 3.967098 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367488 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980540 4.932099 0.000000 35 H 2.821927 7.100080 4.716067 3.479359 0.000000 36 H 7.828975 8.726850 8.489353 5.173016 5.219205 37 H 9.082140 8.318493 9.186201 5.559773 6.815245 38 H 10.966869 9.037776 10.804998 6.943631 8.936747 39 H 9.374897 7.315651 9.416716 4.961799 8.060793 40 H 7.074128 6.428952 7.512105 2.703590 5.604223 41 H 3.371227 5.059665 4.087974 3.175954 4.531265 42 H 3.392061 7.736217 4.618914 6.934166 6.071245 43 H 2.137743 7.857224 3.942994 6.552919 4.572526 44 H 2.796426 5.163138 2.685922 3.641471 2.566116 45 H 4.096031 4.612443 3.793745 2.552435 3.055016 46 H 4.260370 7.308492 6.156637 2.616855 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765518 5.621146 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727035 2.462672 0.000000 39 H 6.304074 4.963808 4.307660 0.000000 40 H 4.757202 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732873 9.992845 7.244899 5.378725 42 H 11.087040 12.184215 13.835378 11.496066 9.443888 43 H 9.714280 11.113976 13.068403 11.479269 9.188702 44 H 5.967036 7.011923 8.965503 8.253127 6.074414 45 H 4.770644 5.427620 7.243595 6.627004 4.574457 46 H 5.814313 6.861340 8.425341 6.309375 3.968372 47 H 5.432838 7.012121 8.900827 7.515780 5.117369 48 H 6.732157 8.111853 9.907823 8.018688 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523950 6.455654 6.093238 4.759035 4.400002 47 H 4.917070 6.926144 6.014927 4.912509 4.844438 48 H 3.562910 5.188881 4.586887 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970216350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426181773 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3497 3327. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3117 1520. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000278 -0.000002998 -0.000001956 2 9 -0.000000469 -0.000001573 -0.000000824 3 9 0.000002082 0.000002699 0.000001340 4 8 0.000000623 0.000000657 0.000000538 5 7 -0.000001842 0.000000619 0.000000951 6 7 -0.000002468 0.000001584 0.000001314 7 7 -0.000002815 0.000002344 0.000002003 8 7 0.000000458 -0.000000856 -0.000000623 9 7 0.000000108 0.000001888 0.000001197 10 6 -0.000002678 0.000002108 0.000001983 11 6 -0.000002436 0.000001043 0.000001078 12 6 -0.000001390 -0.000000204 0.000000090 13 6 0.000000080 -0.000000191 -0.000000134 14 6 0.000000775 -0.000001231 -0.000001002 15 6 0.000002306 -0.000001193 -0.000001246 16 6 0.000000444 -0.000001606 -0.000001035 17 6 -0.000000305 -0.000002608 -0.000001515 18 6 0.000000051 -0.000001424 -0.000001058 19 6 0.000000132 0.000001261 0.000000896 20 6 0.000000011 -0.000000722 -0.000000520 21 6 -0.000000698 -0.000001146 -0.000000533 22 6 -0.000000846 -0.000000381 -0.000000107 23 6 0.000000096 0.000000636 0.000000312 24 6 0.000000796 0.000001056 0.000000441 25 6 0.000000736 0.000000402 0.000000100 26 6 0.000000467 0.000000226 -0.000000031 27 6 0.000001075 0.000001326 0.000000679 28 6 0.000001644 0.000001600 0.000000673 29 6 0.000001093 0.000000945 0.000000382 30 6 0.000000392 -0.000000137 -0.000000160 31 6 0.000000276 -0.000000574 -0.000000320 32 1 -0.000002978 0.000003050 0.000002566 33 1 -0.000002271 0.000000719 0.000000890 34 1 0.000000542 0.000000525 0.000000095 35 1 0.000000374 -0.000001951 -0.000001333 36 1 -0.000000764 -0.000003183 -0.000001901 37 1 -0.000001316 -0.000001970 -0.000000989 38 1 -0.000001257 -0.000000785 -0.000000234 39 1 0.000001379 0.000001891 0.000000943 40 1 0.000001331 0.000000677 0.000000214 41 1 0.000001466 0.000001889 0.000000901 42 1 0.000001401 0.000001229 0.000000483 43 1 0.000000185 -0.000000743 -0.000000523 44 1 -0.000001827 -0.000001009 -0.000000269 45 1 -0.000001718 -0.000000685 -0.000000137 46 1 0.000002700 -0.000000399 -0.000000786 47 1 0.000002734 -0.000001884 -0.000001746 48 1 0.000002603 -0.000000920 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003183 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000048 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= 5.73D-11 DEPred=-8.62D-12 R=-6.65D+00 Trust test=-6.65D+00 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-3.30668354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -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 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.026782D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983384 6.705345 2 9 0 -2.015821 10.796395 2.824374 3 9 0 2.461900 9.478486 0.052733 4 8 0 1.049061 8.394236 4.505518 5 7 0 1.083589 11.158335 5.096604 6 7 0 2.107065 10.873407 5.928150 7 7 0 2.704453 12.485576 4.457019 8 7 0 -0.529292 7.361554 6.476196 9 7 0 3.815250 4.266443 11.913519 10 6 0 3.051371 11.696178 5.506355 11 6 0 1.457812 12.111873 4.225240 12 6 0 -0.144641 10.403718 5.144053 13 6 0 -0.084436 9.167521 4.203922 14 6 0 -1.387742 8.321471 4.371862 15 6 0 -1.376301 7.099210 3.446649 16 6 0 -1.519538 7.873714 5.799363 17 6 0 -2.201486 7.296346 8.061287 18 6 0 -0.888085 7.035865 7.764221 19 6 0 3.016505 4.738428 11.211703 20 6 0 0.111995 6.451378 8.664036 21 6 0 -0.089779 6.418170 10.052225 22 6 0 0.857425 5.854160 10.892026 23 6 0 2.034944 5.317662 10.349718 24 6 0 2.252422 5.352699 8.965000 25 6 0 1.295663 5.916005 8.134338 26 6 0 0.061835 9.644873 2.768030 27 6 0 1.202547 9.324511 2.032174 28 6 0 1.349004 9.801971 0.737663 29 6 0 0.392140 10.601091 0.127928 30 6 0 -0.751302 10.927088 0.851521 31 6 0 -0.895477 10.448480 2.144772 32 1 0 4.023662 11.731589 5.978963 33 1 0 0.798783 12.498475 3.461004 34 1 0 0.851649 7.943416 5.351499 35 1 0 -2.242824 8.955951 4.124740 36 1 0 -2.739600 7.103854 8.978918 37 1 0 -0.985791 6.852583 10.484245 38 1 0 0.697611 5.833787 11.965111 39 1 0 3.164685 4.936685 8.549749 40 1 0 1.455259 5.938359 7.061682 41 1 0 1.971916 8.707465 2.479578 42 1 0 0.541085 10.957472 -0.885622 43 1 0 -1.532124 11.548538 0.425907 44 1 0 -0.974357 11.057418 4.872946 45 1 0 -0.277749 10.078350 6.176998 46 1 0 -0.497675 6.482886 3.650284 47 1 0 -2.273082 6.493713 3.600655 48 1 0 -1.346265 7.412250 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892339 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622499 4.241475 4.795728 0.000000 5 N 5.413717 3.860100 5.492019 2.826803 0.000000 6 N 5.915546 5.161158 6.049152 3.047875 1.349132 7 N 7.603654 5.272556 5.338461 4.413812 2.190396 8 N 2.553814 5.229121 7.395236 2.727857 4.349736 9 N 9.344982 12.619597 13.025943 8.920143 10.071270 10 C 7.196425 5.803367 5.916725 3.989202 2.080706 11 C 6.559605 3.969765 5.035150 3.750527 1.344824 12 C 4.052622 3.006064 5.794105 2.422946 1.442306 13 C 4.016752 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900281 2.441551 3.831517 15 C 3.744738 3.803339 5.649019 2.946299 5.024929 16 C 1.735412 4.199872 7.172929 2.922786 4.249573 17 C 1.715008 6.301593 9.520811 4.941145 5.873332 18 C 2.541795 6.309950 8.755333 4.027016 5.291355 19 C 8.184294 11.505241 12.136654 7.887248 9.074459 20 C 3.980050 7.583432 9.425497 4.684663 5.985484 21 C 4.700577 8.667199 10.764128 5.997312 6.957309 22 C 6.075184 9.887782 11.541246 6.875769 7.859538 23 C 6.759743 10.151651 11.114075 6.677720 7.912885 24 C 6.290351 9.249812 9.823162 5.530462 7.073618 25 C 4.973048 7.935985 8.908633 4.401225 6.062576 26 C 5.254621 2.376095 3.627787 2.357451 2.959190 27 C 6.423533 3.626557 2.351142 2.646960 3.573204 28 C 7.602385 4.082314 1.346221 4.033412 4.572804 29 C 7.848040 3.620392 2.355802 4.946215 5.047411 30 C 6.926011 2.346963 3.614025 4.796701 4.630446 31 C 5.593401 1.355755 4.073021 3.684327 3.624074 32 H 7.990433 6.877600 6.529608 4.707145 3.122692 33 H 6.731219 3.350279 4.847948 4.242454 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233338 35 H 2.858691 2.264888 6.244094 3.361105 4.106098 36 H 2.451174 7.213677 10.600532 6.002529 6.791757 37 H 4.426987 8.676880 11.295946 6.500961 7.200591 38 H 6.776863 10.749105 12.581785 7.894615 8.699206 39 H 7.115728 9.692975 9.660288 5.725935 7.413778 40 H 4.911155 7.321454 7.916514 3.567955 5.589975 41 H 6.561847 4.514926 2.593094 2.248156 3.693875 42 H 8.886860 4.508634 2.599507 5.991044 6.010132 43 H 7.367734 2.559751 4.514045 5.766747 5.367460 44 H 4.110095 2.312883 6.126609 3.364782 2.072522 45 H 3.472012 3.844030 6.735884 2.718549 2.046182 46 H 4.221923 4.646854 5.538509 2.603282 5.143156 47 H 3.518563 4.379710 6.626966 3.932862 5.938333 48 H 4.645931 3.475779 4.927471 3.337082 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425364 6.386687 0.000000 9 N 9.077142 11.152910 7.617036 0.000000 10 C 1.321581 1.358163 5.705322 9.840539 0.000000 11 C 2.203459 1.321926 5.619690 11.234675 2.086501 12 C 2.430143 3.594925 3.343250 9.958541 3.466440 13 C 3.268898 4.341826 2.936433 9.933076 4.233642 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704056 6.832741 3.156644 10.327858 6.706623 16 C 4.708183 6.396347 1.304223 8.880049 5.965760 17 C 5.992433 7.999193 2.304994 7.760226 7.312913 18 C 5.202770 7.317326 1.376159 6.856218 6.506596 19 C 8.147453 10.283065 6.471360 1.163318 8.997916 20 C 5.569535 7.799447 2.454855 5.389543 6.791083 21 C 6.456257 8.713637 3.724397 4.831521 7.641278 22 C 7.168996 9.423190 4.867728 3.508992 8.243059 23 C 7.100829 9.303286 5.075133 2.592301 8.073212 24 C 6.302524 8.450098 4.238818 3.509437 7.269131 25 C 5.486481 7.659414 2.858236 4.832347 6.587807 26 C 3.959624 4.231513 4.394710 11.254137 4.543523 27 C 4.289040 4.257690 5.157693 11.404001 4.594876 28 C 5.353858 4.782530 6.512633 12.713150 5.406154 29 C 6.054560 5.257290 7.186386 13.811068 6.099033 30 C 5.826260 5.231706 6.663279 13.696181 6.059646 31 C 4.848688 4.738749 5.331457 12.483467 5.332411 32 H 2.100572 2.150610 6.330390 9.538910 1.081648 33 H 3.230983 2.150299 6.102714 12.178276 3.146632 34 H 3.239358 4.986401 1.873634 8.084748 4.352698 35 H 5.084335 6.086396 3.317776 10.925055 6.119331 36 H 6.856156 8.890906 3.348953 7.721971 8.165995 37 H 6.818415 9.037475 4.065944 5.637458 8.033584 38 H 7.989320 10.229621 5.828169 3.489828 9.034564 39 H 6.575410 8.599303 4.881094 3.491046 7.413895 40 H 5.105335 7.156172 2.511318 5.648467 6.174066 41 H 4.074582 4.326778 4.903108 10.588663 4.388509 42 H 6.991913 5.963144 8.262730 14.809052 6.906851 43 H 6.631303 5.922541 7.425800 14.614669 6.844062 44 H 3.262281 3.968157 4.053135 10.891618 4.125010 45 H 2.526139 4.200784 2.744772 9.134472 3.761671 46 H 5.590172 6.851039 2.959533 9.580970 6.574126 47 H 6.616996 7.836557 3.473138 10.541927 7.684213 48 H 6.029483 6.810234 4.157809 11.271602 6.880567 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323883 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162054 4.732507 4.781470 3.914705 4.691979 18 C 6.617664 4.331330 4.226764 3.662041 4.345549 19 C 10.276570 8.882833 8.851084 8.889264 9.228548 20 C 7.318152 5.298786 5.225767 4.916220 5.464050 21 C 8.292590 6.322796 6.462322 6.129746 6.764066 22 C 9.163268 7.398770 7.523044 7.323997 7.872313 23 C 9.165349 7.597203 7.555395 7.514813 7.903345 24 C 8.293562 6.771878 6.533118 6.569728 6.831554 25 C 7.327764 5.581742 5.284430 5.209910 5.523930 26 C 3.187209 2.502791 1.520213 2.534748 3.001527 27 C 3.555852 3.558566 2.529320 3.631780 3.688247 28 C 4.184577 4.691412 3.804238 4.784251 4.697958 29 C 4.495118 5.048624 4.346950 5.135720 5.138528 30 C 4.203080 4.366668 3.844396 4.425731 4.666687 31 C 3.554321 3.092159 2.557096 3.118721 3.625422 32 H 3.131094 4.453658 5.157683 6.595072 7.551898 33 H 1.080665 2.847931 3.525232 4.801866 5.820933 34 H 4.360267 2.662463 1.921359 2.473356 3.050394 35 H 4.864633 2.745433 2.170177 1.093068 2.158276 36 H 8.080593 5.685869 5.840308 4.953289 5.697772 37 H 8.532670 6.468055 6.753801 6.299240 7.052736 38 H 9.994892 8.253513 8.483008 8.258008 8.858137 39 H 8.549744 7.241468 6.880623 7.045290 7.165103 40 H 6.793944 5.116288 4.578748 4.582249 4.736429 41 H 3.860264 3.802172 2.722792 3.875182 3.838264 42 H 5.319205 6.093755 5.431267 6.189509 6.109921 43 H 4.867443 5.049419 4.694512 5.099546 5.380120 44 H 2.728890 1.090528 2.193459 2.812006 4.226499 45 H 3.310097 1.091126 2.181744 2.752675 4.187708 46 H 5.986652 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716843 1.403169 22 C 5.971915 4.410206 3.771789 2.451261 2.424102 23 C 6.314545 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202887 6.705507 27 C 4.868909 7.214645 6.516518 10.420478 7.309295 28 C 6.129234 8.515844 7.875813 11.752682 8.693909 29 C 6.577102 8.976994 8.524247 12.810472 9.495459 30 C 5.864676 8.201588 7.933836 12.642360 9.045035 31 C 4.513857 6.829843 6.574512 11.406907 7.713147 32 H 6.755925 7.922116 7.025826 8.792055 7.098690 33 H 5.677230 7.564811 7.155649 11.189725 8.006910 34 H 2.414118 4.133192 3.109912 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163160 38 H 6.862470 5.077763 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026800 2.681295 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648545 6.840816 42 H 7.644917 10.048518 9.604235 13.825682 10.568112 43 H 6.509879 8.765171 8.638858 13.542564 9.826035 44 H 3.360274 5.081046 4.953766 9.799819 6.063673 45 H 2.558333 3.871803 3.485470 8.044572 4.414996 46 H 2.756292 4.798086 4.169254 8.518665 5.050782 47 H 2.703063 4.532834 4.421248 9.433388 5.597162 48 H 3.435157 5.726933 5.397136 10.189872 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968319 9.000099 8.949855 7.850087 6.650117 27 C 8.627755 9.521524 9.269804 8.058635 6.990207 28 C 10.014054 10.905868 10.628788 9.396875 8.355500 29 C 10.780573 11.773515 11.623185 10.445100 9.320354 30 C 10.267469 11.363729 11.377371 10.291973 9.074164 31 C 8.911810 10.034685 10.111073 9.076991 7.824278 32 H 7.857754 8.288994 8.012301 7.262503 6.775592 33 H 9.011318 9.968472 10.027290 9.136145 8.088006 34 H 5.030853 5.921356 5.768619 4.661691 3.471561 35 H 6.797869 8.064044 8.383722 7.524545 6.151345 36 H 2.940017 4.261491 5.278811 5.290276 4.290414 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175356 8.952805 8.569355 7.307108 6.342387 42 H 11.859163 12.839660 12.659855 11.461977 10.360766 43 H 11.003047 12.152183 12.248667 11.208360 9.956994 44 H 7.009282 8.164474 8.485029 7.726631 6.497984 45 H 5.333821 6.431477 6.739755 6.042061 4.861268 46 H 6.415248 7.394215 7.256329 6.089873 4.862526 47 H 6.811408 7.960728 8.092715 7.110436 5.798619 48 H 7.818391 8.910810 8.889419 7.764968 6.488757 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510041 5.415704 6.192612 6.978580 7.052529 33 H 3.027597 3.504087 3.871752 3.856788 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271860 8.290301 9.587221 10.018907 9.199187 37 H 8.272508 9.073960 10.447297 11.099699 10.461642 38 H 9.975715 10.540557 11.925870 12.764772 12.310684 39 H 8.076076 8.098259 9.380640 10.521387 10.511071 40 H 5.840832 6.068429 7.411612 8.423077 8.265738 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906599 4.958905 4.029715 45 H 3.453155 4.465323 5.684107 6.108457 5.413438 46 H 3.330103 3.685630 4.786429 5.491664 5.258168 47 H 4.009353 4.749057 5.679858 6.002815 5.434000 48 H 2.665141 3.207538 3.967088 4.283919 3.886528 31 32 33 34 35 31 C 0.000000 32 H 6.367521 0.000000 33 H 2.967401 4.162700 0.000000 34 H 4.428419 4.980525 4.932071 0.000000 35 H 2.821925 7.100082 4.716079 3.479358 0.000000 36 H 7.828976 8.726820 8.489374 5.173017 5.219205 37 H 9.082150 8.318467 9.186224 5.559782 6.815247 38 H 10.966876 9.037735 10.805005 6.943639 8.936749 39 H 9.374889 7.315566 9.416660 4.961791 8.060792 40 H 7.074118 6.428879 7.512054 2.703576 5.604222 41 H 3.371227 5.059712 4.087933 3.175956 4.531262 42 H 3.392060 7.736286 4.618902 6.934167 6.071241 43 H 2.137743 7.857271 3.943010 6.552919 4.572524 44 H 2.796419 5.163136 2.685936 3.641472 2.566123 45 H 4.096026 4.612435 3.793751 2.552436 3.055006 46 H 4.260369 7.308496 6.156617 2.616860 3.063773 47 H 4.433685 8.528815 6.746334 3.864070 2.517577 48 H 3.080084 7.765535 5.621135 3.718299 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324864 0.000000 38 H 4.727032 2.462671 0.000000 39 H 6.304077 4.963808 4.307661 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732887 9.992858 7.244892 5.378713 42 H 11.087039 12.184225 13.835389 11.496060 9.443879 43 H 9.714280 11.113985 13.068410 11.479262 9.188693 44 H 5.967056 7.011950 8.965523 8.253116 6.074402 45 H 4.770650 5.427640 7.243611 6.626992 4.574440 46 H 5.814307 6.861338 8.425341 6.309388 3.968386 47 H 5.432829 7.012113 8.900823 7.515796 5.117387 48 H 6.732151 8.111851 9.907824 8.018697 5.635107 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955473 4.508710 0.000000 45 H 4.539959 7.164073 6.067121 1.773242 0.000000 46 H 3.523944 6.455648 6.093237 4.759041 4.400001 47 H 4.917063 6.926136 6.014923 4.912516 4.844431 48 H 3.562902 5.188873 4.586885 4.420660 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969588528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425554311 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.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 3.44D-15 for 3483. 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 3.22D-15 for 3483. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2429 95. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000179 -0.000003055 -0.000001845 2 9 -0.000000508 -0.000001540 -0.000000988 3 9 0.000002192 0.000002693 0.000001281 4 8 0.000000625 0.000000873 0.000000188 5 7 -0.000002198 0.000000764 0.000000757 6 7 -0.000002046 0.000001279 0.000001339 7 7 -0.000002766 0.000002031 0.000001850 8 7 0.000000369 -0.000000942 -0.000000682 9 7 0.000000056 0.000001892 0.000001151 10 6 -0.000002760 0.000002455 0.000002072 11 6 -0.000002357 0.000001236 0.000001361 12 6 -0.000001438 -0.000000495 0.000000012 13 6 0.000000210 -0.000000093 -0.000000115 14 6 0.000000738 -0.000001331 -0.000000942 15 6 0.000002302 -0.000001026 -0.000001077 16 6 0.000000325 -0.000001661 -0.000001199 17 6 -0.000000443 -0.000002553 -0.000001636 18 6 -0.000000007 -0.000001408 -0.000000792 19 6 0.000000151 0.000001313 0.000000872 20 6 0.000000014 -0.000000721 -0.000000389 21 6 -0.000000727 -0.000001083 -0.000000673 22 6 -0.000000580 -0.000000514 -0.000000185 23 6 -0.000000047 0.000000664 0.000000431 24 6 0.000000772 0.000001040 0.000000526 25 6 0.000000743 0.000000352 0.000000093 26 6 0.000000559 0.000000205 0.000000108 27 6 0.000001293 0.000001279 0.000000532 28 6 0.000001313 0.000001679 0.000000873 29 6 0.000001185 0.000000922 0.000000357 30 6 0.000000546 -0.000000179 -0.000000220 31 6 0.000000062 -0.000000416 -0.000000369 32 1 -0.000003016 0.000003038 0.000002501 33 1 -0.000002287 0.000000735 0.000000925 34 1 0.000000570 0.000000379 0.000000280 35 1 0.000000341 -0.000001977 -0.000001328 36 1 -0.000000653 -0.000003194 -0.000001911 37 1 -0.000001310 -0.000001933 -0.000000995 38 1 -0.000001247 -0.000000760 -0.000000248 39 1 0.000001355 0.000001874 0.000000959 40 1 0.000001313 0.000000692 0.000000154 41 1 0.000001465 0.000001872 0.000000939 42 1 0.000001375 0.000001221 0.000000547 43 1 0.000000163 -0.000000754 -0.000000507 44 1 -0.000001830 -0.000001019 -0.000000319 45 1 -0.000001701 -0.000000582 -0.000000016 46 1 0.000002727 -0.000000413 -0.000000795 47 1 0.000002727 -0.000001923 -0.000001763 48 1 0.000002609 -0.000000916 -0.000001113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003194 RMS 0.000001352 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 0.000000047 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= -6.55D-11 DEPred=-1.03D-11 R= 6.38D+00 Trust test= 6.38D+00 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-3.37270792D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976479D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 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2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 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0.00000 0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000021 0.000004 NO Predicted change in Energy=-1.068585D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983393 6.705351 2 9 0 -2.015820 10.796386 2.824369 3 9 0 2.461921 9.478500 0.052751 4 8 0 1.049063 8.394232 4.505522 5 7 0 1.083581 11.158343 5.096596 6 7 0 2.107078 10.873410 5.928115 7 7 0 2.704420 12.485606 4.456995 8 7 0 -0.529294 7.361546 6.476198 9 7 0 3.815243 4.266424 11.913516 10 6 0 3.051368 11.696196 5.506312 11 6 0 1.457777 12.111897 4.225239 12 6 0 -0.144641 10.403713 5.144057 13 6 0 -0.084434 9.167517 4.203926 14 6 0 -1.387741 8.321467 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201485 7.296354 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738412 11.211702 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089772 6.418182 10.052229 22 6 0 0.857431 5.854169 10.892029 23 6 0 2.034938 5.317650 10.349718 24 6 0 2.252407 5.352669 8.964998 25 6 0 1.295650 5.915979 8.134338 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202558 9.324516 2.032184 28 6 0 1.349019 9.801978 0.737675 29 6 0 0.392156 10.601097 0.127937 30 6 0 -0.751291 10.927087 0.851524 31 6 0 -0.895472 10.448476 2.144773 32 1 0 4.023670 11.731608 5.978898 33 1 0 0.798728 12.498505 3.461023 34 1 0 0.851650 7.943409 5.351502 35 1 0 -2.242823 8.955945 4.124740 36 1 0 -2.739597 7.103867 8.978926 37 1 0 -0.985774 6.852613 10.484251 38 1 0 0.697624 5.833809 11.965115 39 1 0 3.164662 4.936639 8.549746 40 1 0 1.455237 5.938321 7.061680 41 1 0 1.971926 8.707471 2.479591 42 1 0 0.541106 10.957480 -0.885612 43 1 0 -1.532113 11.548535 0.425907 44 1 0 -0.974364 11.057406 4.872955 45 1 0 -0.277739 10.078346 6.177003 46 1 0 -0.497669 6.482883 3.650289 47 1 0 -2.273076 6.493707 3.600655 48 1 0 -1.346258 7.412245 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413712 3.860093 5.492000 2.826812 0.000000 6 N 5.915558 5.161149 6.049099 3.047867 1.349132 7 N 7.603649 5.272532 5.338433 4.413831 2.190396 8 N 2.553814 5.229124 7.395237 2.727859 4.349751 9 N 9.344982 12.619600 13.025935 8.920142 10.071292 10 C 7.196434 5.803350 5.916668 3.989207 2.080706 11 C 6.559592 3.969746 5.035151 3.750552 1.344824 12 C 4.052613 3.006070 5.794100 2.422946 1.442306 13 C 4.016749 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744745 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199873 7.172932 2.922787 4.249579 17 C 1.715008 6.301592 9.520812 4.941143 5.873333 18 C 2.541795 6.309951 8.755333 4.027016 5.291366 19 C 8.184294 11.505244 12.136647 7.887247 9.074481 20 C 3.980050 7.583434 9.425495 4.684663 5.985499 21 C 4.700578 8.667196 10.764119 5.997306 6.957311 22 C 6.075185 9.887781 11.541236 6.875763 7.859545 23 C 6.759742 10.151654 11.114069 6.677720 7.912905 24 C 6.290350 9.249819 9.823163 5.530467 7.073651 25 C 4.973047 7.935992 8.908636 4.401232 6.062609 26 C 5.254620 2.376096 3.627787 2.357450 2.959180 27 C 6.423534 3.626557 2.351142 2.646958 3.573191 28 C 7.602387 4.082313 1.346221 4.033409 4.572786 29 C 7.848043 3.620391 2.355802 4.946214 5.047392 30 C 6.926012 2.346963 3.614024 4.796700 4.630429 31 C 5.593400 1.355755 4.073021 3.684327 3.624061 32 H 7.990449 6.877581 6.529531 4.707144 3.122693 33 H 6.731194 3.350257 4.847985 4.242488 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233352 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213676 10.600532 6.002527 6.791756 37 H 4.426989 8.676874 11.295933 6.500950 7.200581 38 H 6.776864 10.749102 12.581771 7.894606 8.699206 39 H 7.115727 9.692985 9.660294 5.725946 7.413821 40 H 4.911152 7.321464 7.916525 3.567971 5.590018 41 H 6.561848 4.514926 2.593094 2.248153 3.693865 42 H 8.886863 4.508634 2.599507 5.991042 6.010111 43 H 7.367734 2.559750 4.514045 5.766746 5.367443 44 H 4.110074 2.312891 6.126612 3.364782 2.072521 45 H 3.472011 3.844043 6.735876 2.718546 2.046183 46 H 4.221930 4.646853 5.538518 2.603279 5.143159 47 H 3.518574 4.379709 6.626977 3.932860 5.938334 48 H 4.645936 3.475776 4.927483 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425386 6.386711 0.000000 9 N 9.077176 11.152963 7.617035 0.000000 10 C 1.321581 1.358163 5.705349 9.840593 0.000000 11 C 2.203459 1.321926 5.619707 11.234710 2.086501 12 C 2.430144 3.594924 3.343252 9.958543 3.466441 13 C 3.268888 4.341828 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690470 15 C 5.704050 6.832742 3.156641 10.327851 6.706619 16 C 4.708198 6.396356 1.304223 8.880048 5.965774 17 C 5.992453 7.999200 2.304994 7.760226 7.312933 18 C 5.202795 7.317347 1.376159 6.856218 6.506625 19 C 8.147487 10.283116 6.471359 1.163318 8.997969 20 C 5.569566 7.799479 2.454855 5.389543 6.791122 21 C 6.456278 8.713655 3.724395 4.831521 7.641305 22 C 7.169020 9.423216 4.867727 3.508992 8.243093 23 C 7.100863 9.303333 5.075132 2.592301 8.073262 24 C 6.302568 8.450160 4.238818 3.509436 7.269194 25 C 5.486525 7.659470 2.858236 4.832346 6.587865 26 C 3.959598 4.231500 4.394711 11.254135 4.543497 27 C 4.288999 4.257675 5.157694 11.403996 4.594837 28 C 5.353810 4.782500 6.512634 12.713144 5.406103 29 C 6.054518 5.257251 7.186388 13.811064 6.098981 30 C 5.826228 5.231668 6.663281 13.696179 6.059604 31 C 4.848665 4.738723 5.331459 12.483466 5.332381 32 H 2.100572 2.150609 6.330421 9.538978 1.081648 33 H 3.230984 2.150299 6.102726 12.178307 3.146632 34 H 3.239365 4.986427 1.873636 8.084747 4.352715 35 H 5.084337 6.086388 3.317776 10.925054 6.119328 36 H 6.856177 8.890911 3.348953 7.721971 8.166015 37 H 6.818425 9.037476 4.065942 5.637459 8.033597 38 H 7.989337 10.229638 5.828167 3.489829 9.034590 39 H 6.575461 8.599380 4.881095 3.491045 7.413969 40 H 5.105386 7.156241 2.511319 5.648467 6.174133 41 H 4.074540 4.326775 4.903109 10.588656 4.388475 42 H 6.991868 5.963099 8.262732 14.809047 6.906795 43 H 6.631275 5.922499 7.425802 14.614668 6.844021 44 H 3.262285 3.968152 4.053129 10.891615 4.125010 45 H 2.526148 4.200786 2.744777 9.134469 3.761677 46 H 5.590164 6.851047 2.959529 9.580962 6.574125 47 H 6.616995 7.836558 3.473134 10.541920 7.684212 48 H 6.029469 6.810228 4.157806 11.271595 6.880554 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741923 2.545060 1.562886 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953081 2.505770 1.501871 2.481056 17 C 7.162050 4.732499 4.781467 3.914705 4.691984 18 C 6.617674 4.331328 4.226763 3.662040 4.345549 19 C 10.276603 8.882835 8.851083 8.889262 9.228542 20 C 7.318170 5.298785 5.225766 4.916220 5.464048 21 C 8.292594 6.322786 6.462315 6.129744 6.764066 22 C 9.163279 7.398762 7.523039 7.323995 7.872312 23 C 9.165379 7.597204 7.555394 7.514811 7.903340 24 C 8.293607 6.771888 6.533123 6.569727 6.831546 25 C 7.327806 5.581753 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555858 3.558562 2.529320 3.631784 3.688253 28 C 4.184573 4.691408 3.804238 4.784255 4.697966 29 C 4.495103 5.048621 4.346950 5.135724 5.138535 30 C 4.203060 4.366668 3.844397 4.425734 4.666690 31 C 3.554306 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157675 6.595073 7.551891 33 H 1.080665 2.847929 3.525247 4.801867 5.820943 34 H 4.360293 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080585 5.685860 5.840305 4.953290 5.697777 37 H 8.532658 6.468036 6.753790 6.299237 7.052738 38 H 9.994894 8.253500 8.483000 8.258005 8.858137 39 H 8.549804 7.241485 6.880632 7.045291 7.165093 40 H 6.794000 5.116308 4.578761 4.582250 4.736418 41 H 3.860279 3.802167 2.722791 3.875185 3.838270 42 H 5.319188 6.093752 5.431267 6.189513 6.109928 43 H 4.867417 5.049420 4.694513 5.099549 5.380123 44 H 2.728882 1.090528 2.193458 2.811999 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986664 4.210568 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420473 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976995 8.524248 12.810468 9.495459 30 C 5.864678 8.201588 7.933837 12.642358 9.045035 31 C 4.513858 6.829842 6.574512 11.406907 7.713147 32 H 6.755942 7.922146 7.025863 8.792122 7.098738 33 H 5.677229 7.564796 7.155651 11.189753 8.006921 34 H 2.414120 4.133192 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611604 2.942187 37 H 4.824490 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648539 6.840813 42 H 7.644920 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765171 8.638859 13.542563 9.826035 44 H 3.360263 5.081027 4.953755 9.799815 6.063665 45 H 2.558338 3.871799 3.485469 8.044569 4.414994 46 H 2.756293 4.798091 4.169255 8.518657 5.050779 47 H 2.703064 4.532841 4.421249 9.433382 5.597160 48 H 3.435157 5.726937 5.397136 10.189866 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850092 6.650123 27 C 8.627746 9.521516 9.269800 8.058638 6.990212 28 C 10.014046 10.905859 10.628784 9.396877 8.355504 29 C 10.780566 11.773508 11.623182 10.445103 9.320358 30 C 10.267464 11.363724 11.377370 10.291977 9.074169 31 C 8.911805 10.034680 10.111073 9.076996 7.824284 32 H 7.857794 8.289042 8.012364 7.262577 6.775658 33 H 9.011313 9.968475 10.027314 9.136186 8.088043 34 H 5.030848 5.921351 5.768618 4.661696 3.471568 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175346 8.952795 8.569350 7.307110 6.342392 42 H 11.859157 12.839653 12.659853 11.461979 10.360770 43 H 11.003043 12.152179 12.248666 11.208364 9.956999 44 H 7.009264 8.164460 8.485025 7.726635 6.497988 45 H 5.333808 6.431466 6.739752 6.042067 4.861276 46 H 6.415248 7.394213 7.256323 6.089864 4.862517 47 H 6.811411 7.960729 8.092710 7.110425 5.798608 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510009 5.415655 6.192547 6.978517 7.052480 33 H 3.027617 3.504122 3.871783 3.856803 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062022 4.101708 36 H 7.271858 8.290300 9.587221 10.018907 9.199187 37 H 8.272496 9.073948 10.447285 11.099688 10.461633 38 H 9.975706 10.540546 11.925858 12.764762 12.310676 39 H 8.076084 8.098266 9.380646 10.521394 10.511078 40 H 5.840844 6.068441 7.411623 8.423087 8.265747 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958911 4.029722 45 H 3.453155 4.465318 5.684101 6.108456 5.413441 46 H 3.330104 3.685636 4.786436 5.491670 5.258171 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207546 3.967098 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367487 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980540 4.932100 0.000000 35 H 2.821927 7.100080 4.716067 3.479359 0.000000 36 H 7.828975 8.726851 8.489353 5.173016 5.219205 37 H 9.082140 8.318493 9.186200 5.559773 6.815245 38 H 10.966869 9.037776 10.804998 6.943631 8.936747 39 H 9.374897 7.315652 9.416717 4.961799 8.060793 40 H 7.074128 6.428952 7.512106 2.703590 5.604223 41 H 3.371227 5.059664 4.087975 3.175953 4.531265 42 H 3.392061 7.736215 4.618914 6.934166 6.071246 43 H 2.137743 7.857223 3.942994 6.552919 4.572526 44 H 2.796426 5.163138 2.685922 3.641471 2.566116 45 H 4.096031 4.612443 3.793745 2.552435 3.055017 46 H 4.260370 7.308491 6.156637 2.616855 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765517 5.621147 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727035 2.462672 0.000000 39 H 6.304073 4.963808 4.307660 0.000000 40 H 4.757202 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732873 9.992845 7.244899 5.378726 42 H 11.087040 12.184214 13.835378 11.496067 9.443888 43 H 9.714280 11.113976 13.068403 11.479269 9.188702 44 H 5.967036 7.011923 8.965503 8.253128 6.074414 45 H 4.770644 5.427619 7.243595 6.627004 4.574458 46 H 5.814313 6.861340 8.425341 6.309375 3.968372 47 H 5.432838 7.012122 8.900827 7.515780 5.117369 48 H 6.732157 8.111853 9.907823 8.018688 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523950 6.455654 6.093238 4.759035 4.400002 47 H 4.917070 6.926145 6.014927 4.912509 4.844438 48 H 3.562910 5.188881 4.586887 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970237542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426202954 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000012 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 4.66D-15 for 2391. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2391. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2837 2430. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000231 -0.000003010 -0.000001934 2 9 -0.000000485 -0.000001573 -0.000000811 3 9 0.000002059 0.000002706 0.000001359 4 8 0.000000649 0.000000647 0.000000534 5 7 -0.000001964 0.000000550 0.000000964 6 7 -0.000002416 0.000001544 0.000001399 7 7 -0.000002809 0.000002228 0.000002179 8 7 0.000000548 -0.000000870 -0.000000659 9 7 0.000000138 0.000001872 0.000001224 10 6 -0.000002638 0.000002269 0.000001777 11 6 -0.000002304 0.000001153 0.000001019 12 6 -0.000001431 -0.000000224 0.000000081 13 6 0.000000078 -0.000000213 -0.000000105 14 6 0.000000786 -0.000001242 -0.000000998 15 6 0.000002300 -0.000001208 -0.000001254 16 6 0.000000359 -0.000001568 -0.000001055 17 6 -0.000000327 -0.000002596 -0.000001538 18 6 -0.000000029 -0.000001424 -0.000000991 19 6 0.000000013 0.000001327 0.000000794 20 6 0.000000023 -0.000000722 -0.000000517 21 6 -0.000000701 -0.000001150 -0.000000486 22 6 -0.000000810 -0.000000394 -0.000000126 23 6 0.000000157 0.000000602 0.000000350 24 6 0.000000805 0.000001041 0.000000509 25 6 0.000000773 0.000000387 0.000000086 26 6 0.000000462 0.000000226 -0.000000028 27 6 0.000001112 0.000001320 0.000000648 28 6 0.000001655 0.000001610 0.000000644 29 6 0.000001086 0.000000936 0.000000413 30 6 0.000000414 -0.000000143 -0.000000180 31 6 0.000000253 -0.000000545 -0.000000352 32 1 -0.000003024 0.000003024 0.000002563 33 1 -0.000002311 0.000000720 0.000000877 34 1 0.000000523 0.000000532 0.000000098 35 1 0.000000374 -0.000001942 -0.000001334 36 1 -0.000000754 -0.000003177 -0.000001917 37 1 -0.000001314 -0.000001964 -0.000000996 38 1 -0.000001262 -0.000000775 -0.000000246 39 1 0.000001361 0.000001894 0.000000935 40 1 0.000001325 0.000000674 0.000000200 41 1 0.000001466 0.000001887 0.000000908 42 1 0.000001401 0.000001228 0.000000487 43 1 0.000000187 -0.000000747 -0.000000518 44 1 -0.000001828 -0.000001000 -0.000000273 45 1 -0.000001715 -0.000000697 -0.000000116 46 1 0.000002705 -0.000000400 -0.000000783 47 1 0.000002737 -0.000001877 -0.000001744 48 1 0.000002603 -0.000000916 -0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003177 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000044 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= -7.73D-12 DEPred=-1.07D-11 R= 7.23D-01 Trust test= 7.23D-01 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-2.41403762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 -0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 -0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 -0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 -0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 -0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D3 0.00750 0.00000 0.00000 -0.00000 -0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 -0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06120 0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05364 -0.00000 0.00000 -0.00000 -0.00000 -3.05365 D13 0.09598 -0.00000 0.00000 -0.00000 -0.00000 0.09598 D14 -1.55612 -0.00000 0.00000 -0.00002 -0.00002 -1.55613 D15 2.58756 -0.00000 0.00000 -0.00002 -0.00002 2.58755 D16 0.53857 -0.00000 0.00000 -0.00002 -0.00002 0.53855 D17 1.47769 -0.00000 0.00000 -0.00001 -0.00001 1.47768 D18 -0.66181 -0.00000 0.00000 -0.00002 -0.00002 -0.66183 D19 -2.71080 -0.00000 0.00000 -0.00002 -0.00002 -2.71082 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00877 D27 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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-0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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=-6.225958D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995621 7.983387 6.705346 2 9 0 -2.015821 10.796392 2.824373 3 9 0 2.461905 9.478491 0.052736 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083587 11.158336 5.096602 6 7 0 2.107068 10.873407 5.928142 7 7 0 2.704445 12.485583 4.457015 8 7 0 -0.529292 7.361552 6.476196 9 7 0 3.815248 4.266438 11.913518 10 6 0 3.051370 11.696182 5.506346 11 6 0 1.457804 12.111879 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387742 8.321470 4.371862 15 6 0 -1.376299 7.099208 3.446650 16 6 0 -1.519538 7.873713 5.799363 17 6 0 -2.201485 7.296349 8.061288 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016503 4.738424 11.211703 20 6 0 0.111994 6.451377 8.664037 21 6 0 -0.089776 6.418175 10.052226 22 6 0 0.857427 5.854164 10.892027 23 6 0 2.034942 5.317659 10.349718 24 6 0 2.252418 5.352690 8.964999 25 6 0 1.295659 5.915997 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202550 9.324513 2.032176 28 6 0 1.349007 9.801973 0.737666 29 6 0 0.392143 10.601094 0.127930 30 6 0 -0.751300 10.927088 0.851522 31 6 0 -0.895476 10.448478 2.144772 32 1 0 4.023664 11.731593 5.978949 33 1 0 0.798771 12.498482 3.461009 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955948 4.124739 36 1 0 -2.739599 7.103858 8.978920 37 1 0 -0.985785 6.852594 10.484247 38 1 0 0.697615 5.833795 11.965112 39 1 0 3.164678 4.936671 8.549748 40 1 0 1.455252 5.938347 7.061681 41 1 0 1.971919 8.707467 2.479581 42 1 0 0.541089 10.957475 -0.885620 43 1 0 -1.532122 11.548538 0.425907 44 1 0 -0.974359 11.057414 4.872948 45 1 0 -0.277747 10.078348 6.176999 46 1 0 -0.497673 6.482885 3.650285 47 1 0 -2.273080 6.493711 3.600654 48 1 0 -1.346262 7.412248 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622499 4.241475 4.795728 0.000000 5 N 5.413714 3.860098 5.492014 2.826805 0.000000 6 N 5.915547 5.161155 6.049140 3.047873 1.349132 7 N 7.603652 5.272551 5.338455 4.413817 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349739 9 N 9.344982 12.619596 13.025943 8.920143 10.071275 10 C 7.196426 5.803363 5.916712 3.989204 2.080706 11 C 6.559601 3.969761 5.035151 3.750533 1.344824 12 C 4.052618 3.006065 5.794104 2.422946 1.442306 13 C 4.016751 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744740 3.803339 5.649022 2.946299 5.024929 16 C 1.735412 4.199871 7.172930 2.922786 4.249574 17 C 1.715008 6.301591 9.520812 4.941144 5.873331 18 C 2.541795 6.309949 8.755334 4.027016 5.291357 19 C 8.184294 11.505241 12.136653 7.887248 9.074464 20 C 3.980050 7.583431 9.425497 4.684663 5.985487 21 C 4.700577 8.667196 10.764126 5.997310 6.957307 22 C 6.075184 9.887781 11.541244 6.875767 7.859538 23 C 6.759743 10.151651 11.114075 6.677720 7.912889 24 C 6.290350 9.249813 9.823164 5.530464 7.073627 25 C 4.973048 7.935987 8.908635 4.401227 6.062585 26 C 5.254620 2.376095 3.627787 2.357451 2.959187 27 C 6.423533 3.626557 2.351142 2.646960 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848040 3.620392 2.355802 4.946215 5.047407 30 C 6.926010 2.346963 3.614025 4.796701 4.630442 31 C 5.593399 1.355755 4.073021 3.684327 3.624071 32 H 7.990435 6.877595 6.529590 4.707144 3.122692 33 H 6.731212 3.350275 4.847957 4.242463 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233341 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213675 10.600532 6.002528 6.791755 37 H 4.426988 8.676876 11.295942 6.500957 7.200586 38 H 6.776863 10.749103 12.581781 7.894612 8.699203 39 H 7.115728 9.692978 9.660292 5.725939 7.413790 40 H 4.911154 7.321456 7.916519 3.567960 5.589987 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886860 4.508634 2.599507 5.991044 6.010127 43 H 7.367733 2.559751 4.514045 5.766747 5.367456 44 H 4.110089 2.312884 6.126609 3.364782 2.072522 45 H 3.472010 3.844032 6.735882 2.718548 2.046182 46 H 4.221925 4.646854 5.538512 2.603281 5.143157 47 H 3.518567 4.379710 6.626969 3.932861 5.938333 48 H 4.645933 3.475779 4.927474 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425368 6.386693 0.000000 9 N 9.077149 11.152922 7.617036 0.000000 10 C 1.321581 1.358163 5.705328 9.840551 0.000000 11 C 2.203459 1.321926 5.619694 11.234682 2.086501 12 C 2.430143 3.594925 3.343250 9.958541 3.466440 13 C 3.268895 4.341827 2.936433 9.933076 4.233641 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704054 6.832741 3.156643 10.327856 6.706622 16 C 4.708186 6.396348 1.304223 8.880048 5.965762 17 C 5.992436 7.999193 2.304994 7.760226 7.312916 18 C 5.202775 7.317330 1.376159 6.856218 6.506602 19 C 8.147460 10.283077 6.471359 1.163318 8.997928 20 C 5.569541 7.799454 2.454855 5.389543 6.791091 21 C 6.456260 8.713639 3.724396 4.831521 7.641282 22 C 7.169000 9.423194 4.867727 3.508992 8.243065 23 C 7.100836 9.303296 5.075133 2.592301 8.073223 24 C 6.302535 8.450114 4.238818 3.509437 7.269147 25 C 5.486492 7.659428 2.858236 4.832347 6.587822 26 C 3.959618 4.231511 4.394710 11.254137 4.543517 27 C 4.289030 4.257687 5.157694 11.404001 4.594867 28 C 5.353847 4.782524 6.512634 12.713150 5.406142 29 C 6.054550 5.257282 7.186386 13.811067 6.099021 30 C 5.826253 5.231698 6.663279 13.696181 6.059636 31 C 4.848683 4.738744 5.331457 12.483466 5.332404 32 H 2.100572 2.150610 6.330396 9.538925 1.081648 33 H 3.230984 2.150300 6.102717 12.178283 3.146632 34 H 3.239360 4.986407 1.873634 8.084748 4.352702 35 H 5.084335 6.086394 3.317776 10.925055 6.119330 36 H 6.856160 8.890905 3.348953 7.721971 8.165998 37 H 6.818414 9.037471 4.065943 5.637458 8.033583 38 H 7.989321 10.229622 5.828168 3.489828 9.034567 39 H 6.575424 8.599324 4.881095 3.491046 7.413915 40 H 5.105349 7.156191 2.511319 5.648468 6.174084 41 H 4.074573 4.326778 4.903109 10.588663 4.388501 42 H 6.991903 5.963134 8.262730 14.809052 6.906839 43 H 6.631297 5.922532 7.425801 14.614669 6.844053 44 H 3.262282 3.968156 4.053133 10.891617 4.125010 45 H 2.526141 4.200785 2.744773 9.134471 3.761672 46 H 5.590170 6.851041 2.959532 9.580967 6.574126 47 H 6.616996 7.836558 3.473137 10.541925 7.684213 48 H 6.029479 6.810233 4.157808 11.271600 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810784 3.913814 2.553485 1.532995 0.000000 16 C 5.413361 2.953081 2.505770 1.501871 2.481056 17 C 7.162052 4.732504 4.781469 3.914705 4.691981 18 C 6.617666 4.331329 4.226764 3.662040 4.345549 19 C 10.276577 8.882833 8.851084 8.889264 9.228546 20 C 7.318155 5.298786 5.225766 4.916220 5.464049 21 C 8.292589 6.322793 6.462320 6.129746 6.764066 22 C 9.163268 7.398767 7.523042 7.323997 7.872313 23 C 9.165355 7.597203 7.555395 7.514812 7.903344 24 C 8.293573 6.771882 6.533120 6.569728 6.831552 25 C 7.327775 5.581746 5.284432 5.209910 5.523927 26 C 3.187209 2.502791 1.520213 2.534748 3.001528 27 C 3.555854 3.558565 2.529320 3.631781 3.688249 28 C 4.184576 4.691411 3.804238 4.784252 4.697960 29 C 4.495115 5.048623 4.346950 5.135721 5.138530 30 C 4.203076 4.366668 3.844396 4.425732 4.666688 31 C 3.554318 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551896 33 H 1.080665 2.847931 3.525236 4.801866 5.820936 34 H 4.360273 2.662464 1.921360 2.473356 3.050393 35 H 4.864631 2.745433 2.170177 1.093068 2.158276 36 H 8.080589 5.685865 5.840307 4.953290 5.697774 37 H 8.532664 6.468048 6.753797 6.299239 7.052737 38 H 9.994890 8.253509 8.483005 8.258007 8.858137 39 H 8.549760 7.241473 6.880626 7.045291 7.165100 40 H 6.793960 5.116295 4.578752 4.582250 4.736426 41 H 3.860268 3.802171 2.722792 3.875183 3.838266 42 H 5.319202 6.093754 5.431267 6.189509 6.109923 43 H 4.867437 5.049419 4.694512 5.099547 5.380121 44 H 2.728889 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986655 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715872 10.202886 6.705507 27 C 4.868909 7.214644 6.516518 10.420477 7.309295 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577103 8.976993 8.524247 12.810471 9.495459 30 C 5.864676 8.201587 7.933836 12.642359 9.045035 31 C 4.513857 6.829842 6.574511 11.406907 7.713146 32 H 6.755928 7.922121 7.025834 8.792070 7.098700 33 H 5.677230 7.564806 7.155649 11.189731 8.006912 34 H 2.414119 4.133192 3.109912 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110838 6.237091 9.648545 6.840816 42 H 7.644918 10.048518 9.604235 13.825682 10.568112 43 H 6.509879 8.765170 8.638858 13.542564 9.826034 44 H 3.360271 5.081040 4.953763 9.799818 6.063671 45 H 2.558333 3.871800 3.485469 8.044571 4.414995 46 H 2.756293 4.798088 4.169254 8.518662 5.050781 47 H 2.703064 4.532837 4.421248 9.433387 5.597161 48 H 3.435157 5.726935 5.397136 10.189870 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968316 9.000097 8.949855 7.850089 6.650119 27 C 8.627752 9.521522 9.269804 8.058637 6.990209 28 C 10.014052 10.905866 10.628788 9.396877 8.355502 29 C 10.780571 11.773513 11.623184 10.445102 9.320356 30 C 10.267467 11.363727 11.377371 10.291975 9.074166 31 C 8.911808 10.034683 10.111073 9.076992 7.824280 32 H 7.857760 8.289003 8.012315 7.262521 6.775608 33 H 9.011315 9.968471 10.027295 9.136156 8.088016 34 H 5.030851 5.921355 5.768618 4.661693 3.471563 35 H 6.797868 8.064044 8.383722 7.524546 6.151345 36 H 2.940018 4.261491 5.278810 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175354 8.952803 8.569354 7.307110 6.342390 42 H 11.859161 12.839658 12.659855 11.461978 10.360768 43 H 11.003045 12.152181 12.248666 11.208361 9.956996 44 H 7.009276 8.164470 8.485028 7.726633 6.497986 45 H 5.333816 6.431473 6.739754 6.042063 4.861271 46 H 6.415248 7.394214 7.256327 6.089870 4.862523 47 H 6.811410 7.960729 8.092714 7.110433 5.798616 48 H 7.818391 8.910810 8.889417 7.764965 6.488755 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510034 5.415693 6.192598 6.978566 7.052518 33 H 3.027602 3.504095 3.871759 3.856792 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271859 8.290301 9.587221 10.018906 9.199186 37 H 8.272504 9.073957 10.447293 11.099695 10.461638 38 H 9.975712 10.540554 11.925867 12.764769 12.310681 39 H 8.076079 8.098262 9.380643 10.521390 10.511074 40 H 5.840836 6.068434 7.411617 8.423081 8.265741 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906599 4.958906 4.029716 45 H 3.453155 4.465322 5.684106 6.108457 5.413438 46 H 3.330104 3.685632 4.786432 5.491667 5.258169 47 H 4.009353 4.749059 5.679861 6.002817 5.434001 48 H 2.665142 3.207540 3.967091 4.283921 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367513 0.000000 33 H 2.967401 4.162700 0.000000 34 H 4.428419 4.980528 4.932078 0.000000 35 H 2.821924 7.100081 4.716076 3.479358 0.000000 36 H 7.828975 8.726825 8.489368 5.173016 5.219205 37 H 9.082146 8.318468 9.186215 5.559779 6.815246 38 H 10.966873 9.037741 10.805001 6.943636 8.936748 39 H 9.374892 7.315589 9.416675 4.961794 8.060792 40 H 7.074122 6.428899 7.512068 2.703581 5.604222 41 H 3.371227 5.059701 4.087943 3.175956 4.531262 42 H 3.392060 7.736270 4.618905 6.934167 6.071241 43 H 2.137743 7.857260 3.943006 6.552919 4.572524 44 H 2.796420 5.163137 2.685932 3.641472 2.566121 45 H 4.096027 4.612437 3.793749 2.552436 3.055009 46 H 4.260370 7.308495 6.156623 2.616858 3.063773 47 H 4.433686 8.528814 6.746335 3.864069 2.517577 48 H 3.080085 7.765530 5.621139 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324867 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304076 4.963808 4.307661 0.000000 40 H 4.757205 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732883 9.992855 7.244896 5.378718 42 H 11.087038 12.184221 13.835386 11.496063 9.443883 43 H 9.714278 11.113981 13.068407 11.479265 9.188696 44 H 5.967050 7.011941 8.965517 8.253120 6.074406 45 H 4.770647 5.427633 7.243605 6.626996 4.574446 46 H 5.814309 6.861338 8.425341 6.309384 3.968382 47 H 5.432832 7.012116 8.900824 7.515791 5.117382 48 H 6.732153 8.111852 9.907824 8.018694 5.635105 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955474 4.508711 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523946 6.455650 6.093238 4.759039 4.400001 47 H 4.917065 6.926138 6.014924 4.912514 4.844433 48 H 3.562904 5.188875 4.586886 4.420659 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970092860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426058543 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000008 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3270. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2579 2505. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3270. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3335 927. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000181 -0.000003043 -0.000001866 2 9 -0.000000505 -0.000001539 -0.000000986 3 9 0.000002181 0.000002696 0.000001287 4 8 0.000000619 0.000000858 0.000000231 5 7 -0.000002103 0.000000736 0.000000820 6 7 -0.000002163 0.000001314 0.000001305 7 7 -0.000002734 0.000002076 0.000001891 8 7 0.000000374 -0.000000927 -0.000000709 9 7 0.000000109 0.000001865 0.000001197 10 6 -0.000002739 0.000002427 0.000002035 11 6 -0.000002437 0.000001190 0.000001319 12 6 -0.000001407 -0.000000433 0.000000027 13 6 0.000000163 -0.000000101 -0.000000132 14 6 0.000000752 -0.000001317 -0.000000942 15 6 0.000002297 -0.000001059 -0.000001105 16 6 0.000000340 -0.000001664 -0.000001164 17 6 -0.000000434 -0.000002560 -0.000001622 18 6 -0.000000001 -0.000001403 -0.000000820 19 6 -0.000000080 0.000001439 0.000000679 20 6 0.000000018 -0.000000717 -0.000000432 21 6 -0.000000710 -0.000001108 -0.000000584 22 6 -0.000000492 -0.000000548 -0.000000223 23 6 0.000000066 0.000000607 0.000000480 24 6 0.000000755 0.000001031 0.000000671 25 6 0.000000792 0.000000337 0.000000092 26 6 0.000000577 0.000000197 0.000000077 27 6 0.000001237 0.000001288 0.000000580 28 6 0.000001365 0.000001662 0.000000846 29 6 0.000001176 0.000000928 0.000000356 30 6 0.000000508 -0.000000171 -0.000000199 31 6 0.000000099 -0.000000445 -0.000000356 32 1 -0.000002999 0.000003034 0.000002518 33 1 -0.000002283 0.000000741 0.000000926 34 1 0.000000562 0.000000404 0.000000248 35 1 0.000000353 -0.000001981 -0.000001323 36 1 -0.000000678 -0.000003192 -0.000001899 37 1 -0.000001323 -0.000001928 -0.000000997 38 1 -0.000001263 -0.000000749 -0.000000273 39 1 0.000001327 0.000001888 0.000000943 40 1 0.000001307 0.000000689 0.000000153 41 1 0.000001464 0.000001876 0.000000932 42 1 0.000001380 0.000001224 0.000000533 43 1 0.000000165 -0.000000751 -0.000000514 44 1 -0.000001815 -0.000001029 -0.000000300 45 1 -0.000001698 -0.000000598 -0.000000041 46 1 0.000002721 -0.000000409 -0.000000794 47 1 0.000002729 -0.000001917 -0.000001761 48 1 0.000002608 -0.000000918 -0.000001105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003192 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000045 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 2.14D-11 DEPred=-6.23D-12 R=-3.43D+00 Trust test=-3.43D+00 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.93237743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976485D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 -0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 -0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 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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 0.000019 0.000004 NO Predicted change in Energy=-8.974771D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995619 7.983394 6.705351 2 9 0 -2.015820 10.796384 2.824369 3 9 0 2.461924 9.478504 0.052752 4 8 0 1.049063 8.394231 4.505522 5 7 0 1.083580 11.158343 5.096596 6 7 0 2.107080 10.873409 5.928111 7 7 0 2.704415 12.485611 4.456995 8 7 0 -0.529294 7.361544 6.476197 9 7 0 3.815242 4.266422 11.913516 10 6 0 3.051367 11.696197 5.506308 11 6 0 1.457772 12.111901 4.225241 12 6 0 -0.144641 10.403712 5.144058 13 6 0 -0.084434 9.167516 4.203926 14 6 0 -1.387740 8.321465 4.371864 15 6 0 -1.376295 7.099203 3.446652 16 6 0 -1.519538 7.873710 5.799365 17 6 0 -2.201484 7.296356 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016498 4.738411 11.211702 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089770 6.418187 10.052230 22 6 0 0.857433 5.854173 10.892030 23 6 0 2.034938 5.317648 10.349718 24 6 0 2.252404 5.352663 8.964998 25 6 0 1.295647 5.915974 8.134337 26 6 0 0.061841 9.644871 2.768035 27 6 0 1.202559 9.324517 2.032185 28 6 0 1.349021 9.801981 0.737677 29 6 0 0.392158 10.601098 0.127938 30 6 0 -0.751290 10.927087 0.851524 31 6 0 -0.895471 10.448475 2.144774 32 1 0 4.023670 11.731609 5.978892 33 1 0 0.798721 12.498510 3.461028 34 1 0 0.851651 7.943408 5.351502 35 1 0 -2.242822 8.955943 4.124739 36 1 0 -2.739596 7.103871 8.978927 37 1 0 -0.985770 6.852622 10.484252 38 1 0 0.697628 5.833818 11.965116 39 1 0 3.164656 4.936628 8.549745 40 1 0 1.455233 5.938312 7.061679 41 1 0 1.971928 8.707473 2.479593 42 1 0 0.541107 10.957482 -0.885610 43 1 0 -1.532113 11.548535 0.425907 44 1 0 -0.974365 11.057404 4.872956 45 1 0 -0.277738 10.078344 6.177004 46 1 0 -0.497668 6.482881 3.650289 47 1 0 -2.273074 6.493705 3.600654 48 1 0 -1.346255 7.412243 2.399758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413710 3.860092 5.491998 2.826813 0.000000 6 N 5.915558 5.161148 6.049092 3.047865 1.349132 7 N 7.603647 5.272530 5.338431 4.413834 2.190396 8 N 2.553814 5.229123 7.395238 2.727859 4.349752 9 N 9.344982 12.619599 13.025935 8.920141 10.071293 10 C 7.196433 5.803348 5.916661 3.989207 2.080706 11 C 6.559589 3.969744 5.035152 3.750556 1.344824 12 C 4.052610 3.006070 5.794099 2.422946 1.442306 13 C 4.016748 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985708 5.900286 2.441551 3.831519 15 C 3.744746 3.803338 5.649031 2.946297 5.024929 16 C 1.735412 4.199872 7.172933 2.922787 4.249579 17 C 1.715008 6.301591 9.520812 4.941143 5.873331 18 C 2.541795 6.309950 8.755334 4.027015 5.291365 19 C 8.184294 11.505243 12.136647 7.887247 9.074482 20 C 3.980050 7.583433 9.425495 4.684663 5.985500 21 C 4.700578 8.667194 10.764118 5.997304 6.957308 22 C 6.075185 9.887779 11.541235 6.875762 7.859543 23 C 6.759742 10.151653 11.114070 6.677720 7.912907 24 C 6.290350 9.249820 9.823166 5.530469 7.073656 25 C 4.973047 7.935993 8.908639 4.401234 6.062614 26 C 5.254619 2.376096 3.627787 2.357450 2.959179 27 C 6.423534 3.626557 2.351142 2.646958 3.573190 28 C 7.602387 4.082313 1.346221 4.033409 4.572784 29 C 7.848042 3.620391 2.355802 4.946214 5.047390 30 C 6.926010 2.346963 3.614024 4.796700 4.630427 31 C 5.593398 1.355755 4.073021 3.684327 3.624060 32 H 7.990449 6.877579 6.529522 4.707143 3.122693 33 H 6.731190 3.350255 4.847991 4.242493 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233354 35 H 2.858691 2.264888 6.244100 3.361105 4.106096 36 H 2.451175 7.213674 10.600532 6.002526 6.791754 37 H 4.426989 8.676870 11.295930 6.500947 7.200575 38 H 6.776864 10.749099 12.581768 7.894604 8.699201 39 H 7.115726 9.692988 9.660298 5.725949 7.413828 40 H 4.911152 7.321466 7.916529 3.567976 5.590027 41 H 6.561848 4.514926 2.593094 2.248153 3.693864 42 H 8.886862 4.508634 2.599507 5.991042 6.010109 43 H 7.367733 2.559750 4.514045 5.766746 5.367441 44 H 4.110069 2.312892 6.126612 3.364782 2.072521 45 H 3.472008 3.844044 6.735875 2.718545 2.046183 46 H 4.221931 4.646853 5.538520 2.603278 5.143159 47 H 3.518577 4.379709 6.626978 3.932859 5.938334 48 H 4.645938 3.475777 4.927484 3.337078 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425388 6.386714 0.000000 9 N 9.077178 11.152968 7.617034 0.000000 10 C 1.321581 1.358163 5.705351 9.840598 0.000000 11 C 2.203458 1.321926 5.619708 11.234713 2.086501 12 C 2.430144 3.594924 3.343252 9.958542 3.466441 13 C 3.268887 4.341829 2.936435 9.933074 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690470 15 C 5.704049 6.832743 3.156640 10.327850 6.706618 16 C 4.708198 6.396356 1.304223 8.880047 5.965775 17 C 5.992453 7.999199 2.304994 7.760226 7.312933 18 C 5.202796 7.317348 1.376159 6.856217 6.506626 19 C 8.147489 10.283120 6.471358 1.163318 8.997973 20 C 5.569568 7.799481 2.454855 5.389542 6.791125 21 C 6.456277 8.713653 3.724395 4.831521 7.641305 22 C 7.169019 9.423215 4.867726 3.508992 8.243094 23 C 7.100866 9.303337 5.075132 2.592301 8.073267 24 C 6.302574 8.450169 4.238818 3.509436 7.269202 25 C 5.486531 7.659478 2.858237 4.832346 6.587873 26 C 3.959594 4.231499 4.394711 11.254135 4.543495 27 C 4.288993 4.257674 5.157695 11.403996 4.594833 28 C 5.353804 4.782498 6.512635 12.713144 5.406097 29 C 6.054512 5.257248 7.186388 13.811063 6.098975 30 C 5.826225 5.231664 6.663281 13.696179 6.059599 31 C 4.848662 4.738721 5.331459 12.483466 5.332378 32 H 2.100572 2.150609 6.330423 9.538984 1.081648 33 H 3.230984 2.150299 6.102728 12.178309 3.146632 34 H 3.239366 4.986430 1.873636 8.084746 4.352717 35 H 5.084337 6.086387 3.317777 10.925054 6.119327 36 H 6.856177 8.890909 3.348953 7.721970 8.166015 37 H 6.818421 9.037469 4.065941 5.637459 8.033593 38 H 7.989335 10.229635 5.828166 3.489829 9.034588 39 H 6.575470 8.599393 4.881095 3.491045 7.413981 40 H 5.105396 7.156253 2.511320 5.648467 6.174145 41 H 4.074534 4.326775 4.903110 10.588656 4.388470 42 H 6.991862 5.963095 8.262732 14.809047 6.906788 43 H 6.631272 5.922495 7.425802 14.614668 6.844017 44 H 3.262286 3.968152 4.053128 10.891613 4.125010 45 H 2.526150 4.200786 2.744776 9.134467 3.761678 46 H 5.590163 6.851049 2.959528 9.580960 6.574125 47 H 6.616994 7.836559 3.473134 10.541919 7.684212 48 H 6.029467 6.810229 4.157806 11.271594 6.880552 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323892 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810789 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953080 2.505770 1.501871 2.481056 17 C 7.162048 4.732497 4.781466 3.914705 4.691985 18 C 6.617674 4.331326 4.226763 3.662040 4.345549 19 C 10.276605 8.882834 8.851083 8.889262 9.228541 20 C 7.318171 5.298784 5.225765 4.916219 5.464047 21 C 8.292591 6.322782 6.462313 6.129743 6.764066 22 C 9.163277 7.398759 7.523037 7.323995 7.872312 23 C 9.165381 7.597204 7.555394 7.514811 7.903339 24 C 8.293614 6.771891 6.533125 6.569727 6.831545 25 C 7.327812 5.581756 5.284438 5.209910 5.523921 26 C 3.187210 2.502790 1.520213 2.534749 3.001529 27 C 3.555859 3.558562 2.529320 3.631784 3.688255 28 C 4.184574 4.691407 3.804238 4.784256 4.697967 29 C 4.495103 5.048621 4.346950 5.135725 5.138536 30 C 4.203059 4.366668 3.844397 4.425734 4.666691 31 C 3.554305 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157674 6.595072 7.551890 33 H 1.080665 2.847929 3.525250 4.801868 5.820946 34 H 4.360296 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745435 2.170178 1.093068 2.158276 36 H 8.080582 5.685857 5.840304 4.953290 5.697779 37 H 8.532651 6.468030 6.753786 6.299236 7.052739 38 H 9.994890 8.253495 8.482997 8.258004 8.858137 39 H 8.549814 7.241489 6.880635 7.045291 7.165091 40 H 6.794011 5.116313 4.578764 4.582251 4.736416 41 H 3.860282 3.802166 2.722791 3.875186 3.838272 42 H 5.319187 6.093752 5.431267 6.189513 6.109930 43 H 4.867415 5.049420 4.694513 5.099549 5.380123 44 H 2.728881 1.090528 2.193458 2.811998 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986666 4.210568 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410208 3.771789 2.451260 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451290 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420473 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201587 7.933836 12.642358 9.045035 31 C 4.513858 6.829841 6.574511 11.406907 7.713147 32 H 6.755943 7.922147 7.025865 8.792128 7.098742 33 H 5.677229 7.564792 7.155650 11.189755 8.006922 34 H 2.414120 4.133192 3.109912 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746924 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766757 4.026796 2.681294 4.593474 2.152925 41 H 4.889416 7.110837 6.237090 9.648539 6.840813 42 H 7.644920 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765170 8.638858 13.542563 9.826035 44 H 3.360261 5.081023 4.953752 9.799814 6.063663 45 H 2.558338 3.871796 3.485467 8.044567 4.414992 46 H 2.756293 4.798092 4.169255 8.518656 5.050779 47 H 2.703064 4.532844 4.421249 9.433381 5.597160 48 H 3.435157 5.726938 5.397136 10.189865 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968310 9.000091 8.949854 7.850093 6.650124 27 C 8.627745 9.521515 9.269801 8.058640 6.990214 28 C 10.014044 10.905858 10.628784 9.396879 8.355506 29 C 10.780564 11.773506 11.623182 10.445105 9.320360 30 C 10.267462 11.363723 11.377370 10.291979 9.074171 31 C 8.911803 10.034678 10.111073 9.076997 7.824285 32 H 7.857794 8.289043 8.012370 7.262587 6.775668 33 H 9.011309 9.968473 10.027316 9.136192 8.088049 34 H 5.030846 5.921350 5.768617 4.661697 3.471570 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261493 5.278809 5.290273 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175345 8.952794 8.569350 7.307113 6.342394 42 H 11.859155 12.839651 12.659853 11.461981 10.360772 43 H 11.003041 12.152177 12.248666 11.208366 9.957001 44 H 7.009259 8.164456 8.485023 7.726637 6.497989 45 H 5.333803 6.431462 6.739751 6.042069 4.861278 46 H 6.415249 7.394213 7.256322 6.089862 4.862515 47 H 6.811413 7.960731 8.092709 7.110423 5.798606 48 H 7.818390 8.910808 8.889413 7.764959 6.488749 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510006 5.415648 6.192539 6.978509 7.052474 33 H 3.027620 3.504127 3.871788 3.856806 3.417808 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062022 4.101708 36 H 7.271857 8.290300 9.587220 10.018907 9.199186 37 H 8.272493 9.073945 10.447281 11.099684 10.461629 38 H 9.975703 10.540543 11.925855 12.764759 12.310673 39 H 8.076087 8.098270 9.380650 10.521397 10.511081 40 H 5.840847 6.068446 7.411627 8.423091 8.265751 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906603 4.958911 4.029722 45 H 3.453155 4.465317 5.684101 6.108456 5.413441 46 H 3.330105 3.685637 4.786438 5.491672 5.258172 47 H 4.009356 4.749065 5.679868 6.002824 5.434006 48 H 2.665144 3.207547 3.967099 4.283929 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367483 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428420 4.980541 4.932104 0.000000 35 H 2.821926 7.100080 4.716066 3.479359 0.000000 36 H 7.828974 8.726852 8.489348 5.173015 5.219205 37 H 9.082137 8.318490 9.186192 5.559771 6.815244 38 H 10.966866 9.037775 10.804992 6.943629 8.936746 39 H 9.374900 7.315665 9.416727 4.961802 8.060794 40 H 7.074132 6.428965 7.512117 2.703595 5.604224 41 H 3.371227 5.059658 4.087982 3.175954 4.531265 42 H 3.392061 7.736207 4.618917 6.934166 6.071246 43 H 2.137743 7.857218 3.942993 6.552919 4.572526 44 H 2.796426 5.163139 2.685920 3.641471 2.566116 45 H 4.096031 4.612444 3.793744 2.552435 3.055018 46 H 4.260371 7.308490 6.156641 2.616854 3.063772 47 H 4.433687 8.528812 6.746340 3.864067 2.517577 48 H 3.080086 7.765514 5.621150 3.718295 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324873 0.000000 38 H 4.727036 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757200 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732870 9.992842 7.244903 5.378730 42 H 11.087039 12.184211 13.835375 11.496070 9.443892 43 H 9.714278 11.113972 13.068400 11.479272 9.188705 44 H 5.967031 7.011915 8.965497 8.253131 6.074418 45 H 4.770640 5.427612 7.243589 6.627007 4.574462 46 H 5.814315 6.861341 8.425341 6.309373 3.968369 47 H 5.432841 7.012124 8.900829 7.515777 5.117365 48 H 6.732158 8.111853 9.907823 8.018686 5.635096 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508718 0.000000 45 H 4.539949 7.164071 6.067127 1.773242 0.000000 46 H 3.523952 6.455656 6.093239 4.759035 4.400001 47 H 4.917072 6.926146 6.014927 4.912509 4.844438 48 H 3.562911 5.188883 4.586888 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8971029346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426994712 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 474. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2037 968. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 474. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2960 2759. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000252 -0.000003003 -0.000001945 2 9 -0.000000490 -0.000001565 -0.000000810 3 9 0.000002063 0.000002703 0.000001355 4 8 0.000000647 0.000000649 0.000000535 5 7 -0.000001881 0.000000669 0.000000892 6 7 -0.000002407 0.000001520 0.000001415 7 7 -0.000002917 0.000002283 0.000002034 8 7 0.000000509 -0.000000872 -0.000000625 9 7 0.000000131 0.000001876 0.000001216 10 6 -0.000002656 0.000002172 0.000001911 11 6 -0.000002338 0.000001114 0.000001032 12 6 -0.000001432 -0.000000240 0.000000082 13 6 0.000000059 -0.000000215 -0.000000123 14 6 0.000000795 -0.000001227 -0.000001000 15 6 0.000002301 -0.000001200 -0.000001250 16 6 0.000000388 -0.000001585 -0.000001056 17 6 -0.000000289 -0.000002608 -0.000001529 18 6 0.000000009 -0.000001433 -0.000000988 19 6 0.000000101 0.000001275 0.000000872 20 6 0.000000010 -0.000000716 -0.000000540 21 6 -0.000000701 -0.000001147 -0.000000518 22 6 -0.000000869 -0.000000365 -0.000000114 23 6 0.000000138 0.000000612 0.000000340 24 6 0.000000796 0.000001053 0.000000439 25 6 0.000000731 0.000000408 0.000000089 26 6 0.000000473 0.000000221 -0.000000015 27 6 0.000001106 0.000001323 0.000000650 28 6 0.000001628 0.000001620 0.000000647 29 6 0.000001105 0.000000929 0.000000406 30 6 0.000000412 -0.000000140 -0.000000181 31 6 0.000000263 -0.000000553 -0.000000353 32 1 -0.000002992 0.000003037 0.000002570 33 1 -0.000002262 0.000000703 0.000000918 34 1 0.000000527 0.000000533 0.000000097 35 1 0.000000374 -0.000001945 -0.000001332 36 1 -0.000000760 -0.000003177 -0.000001916 37 1 -0.000001311 -0.000001969 -0.000000993 38 1 -0.000001261 -0.000000779 -0.000000236 39 1 0.000001377 0.000001888 0.000000932 40 1 0.000001330 0.000000673 0.000000209 41 1 0.000001467 0.000001887 0.000000906 42 1 0.000001398 0.000001226 0.000000494 43 1 0.000000186 -0.000000745 -0.000000520 44 1 -0.000001829 -0.000000999 -0.000000272 45 1 -0.000001716 -0.000000697 -0.000000115 46 1 0.000002703 -0.000000399 -0.000000783 47 1 0.000002734 -0.000001880 -0.000001743 48 1 0.000002603 -0.000000917 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003177 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000044 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= -1.68D-11 DEPred=-8.97D-12 R= 1.87D+00 Trust test= 1.87D+00 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-2.71142740D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976507D-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 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 -0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.778660D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983388 6.705346 2 9 0 -2.015821 10.796391 2.824373 3 9 0 2.461906 9.478492 0.052737 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107068 10.873408 5.928141 7 7 0 2.704442 12.485587 4.457014 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815247 4.266436 11.913518 10 6 0 3.051369 11.696184 5.506344 11 6 0 1.457801 12.111881 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084435 9.167519 4.203923 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446650 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201485 7.296350 8.061288 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211703 20 6 0 0.111994 6.451376 8.664037 21 6 0 -0.089775 6.418177 10.052227 22 6 0 0.857428 5.854166 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252416 5.352686 8.964999 25 6 0 1.295658 5.915994 8.134338 26 6 0 0.061837 9.644873 2.768031 27 6 0 1.202550 9.324513 2.032176 28 6 0 1.349008 9.801974 0.737666 29 6 0 0.392144 10.601094 0.127931 30 6 0 -0.751299 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144773 32 1 0 4.023663 11.731596 5.978946 33 1 0 0.798767 12.498484 3.461011 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955948 4.124738 36 1 0 -2.739598 7.103860 8.978921 37 1 0 -0.985783 6.852599 10.484247 38 1 0 0.697617 5.833799 11.965113 39 1 0 3.164675 4.936664 8.549748 40 1 0 1.455250 5.938342 7.061680 41 1 0 1.971919 8.707467 2.479581 42 1 0 0.541090 10.957475 -0.885619 43 1 0 -1.532122 11.548537 0.425907 44 1 0 -0.974359 11.057413 4.872948 45 1 0 -0.277746 10.078348 6.176999 46 1 0 -0.497672 6.482884 3.650286 47 1 0 -2.273079 6.493710 3.600654 48 1 0 -1.346260 7.412247 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892336 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622499 4.241475 4.795728 0.000000 5 N 5.413713 3.860097 5.492014 2.826806 0.000000 6 N 5.915547 5.161155 6.049138 3.047873 1.349132 7 N 7.603650 5.272549 5.338455 4.413818 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349740 9 N 9.344982 12.619597 13.025943 8.920143 10.071277 10 C 7.196425 5.803362 5.916710 3.989204 2.080706 11 C 6.559599 3.969760 5.035151 3.750535 1.344824 12 C 4.052617 3.006065 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744741 3.803339 5.649022 2.946299 5.024929 16 C 1.735412 4.199871 7.172930 2.922786 4.249574 17 C 1.715008 6.301591 9.520812 4.941144 5.873330 18 C 2.541795 6.309949 8.755334 4.027015 5.291357 19 C 8.184294 11.505241 12.136654 7.887248 9.074466 20 C 3.980050 7.583431 9.425498 4.684663 5.985488 21 C 4.700577 8.667195 10.764126 5.997309 6.957306 22 C 6.075184 9.887780 11.541244 6.875766 7.859538 23 C 6.759742 10.151651 11.114075 6.677720 7.912891 24 C 6.290350 9.249814 9.823165 5.530465 7.073630 25 C 4.973048 7.935987 8.908636 4.401229 6.062588 26 C 5.254620 2.376095 3.627787 2.357451 2.959187 27 C 6.423533 3.626557 2.351142 2.646960 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848040 3.620392 2.355802 4.946215 5.047406 30 C 6.926009 2.346963 3.614025 4.796701 4.630441 31 C 5.593399 1.355755 4.073021 3.684327 3.624070 32 H 7.990435 6.877594 6.529587 4.707145 3.122692 33 H 6.731209 3.350273 4.847959 4.242465 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233342 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213674 10.600532 6.002528 6.791754 37 H 4.426988 8.676874 11.295941 6.500956 7.200583 38 H 6.776863 10.749102 12.581780 7.894611 8.699202 39 H 7.115727 9.692979 9.660294 5.725941 7.413795 40 H 4.911154 7.321458 7.916521 3.567963 5.589993 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886860 4.508634 2.599507 5.991044 6.010126 43 H 7.367732 2.559751 4.514045 5.766747 5.367455 44 H 4.110086 2.312885 6.126610 3.364782 2.072522 45 H 3.472009 3.844033 6.735882 2.718548 2.046182 46 H 4.221925 4.646854 5.538513 2.603281 5.143157 47 H 3.518568 4.379710 6.626969 3.932861 5.938333 48 H 4.645933 3.475780 4.927474 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425370 6.386694 0.000000 9 N 9.077153 11.152926 7.617035 0.000000 10 C 1.321581 1.358163 5.705330 9.840556 0.000000 11 C 2.203459 1.321926 5.619695 11.234686 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268895 4.341827 2.936433 9.933076 4.233641 14 C 4.598705 5.838929 2.467103 10.019528 5.690470 15 C 5.704054 6.832742 3.156643 10.327855 6.706622 16 C 4.708187 6.396349 1.304223 8.880048 5.965763 17 C 5.992436 7.999193 2.304994 7.760226 7.312917 18 C 5.202776 7.317331 1.376159 6.856218 6.506603 19 C 8.147463 10.283081 6.471359 1.163318 8.997932 20 C 5.569543 7.799456 2.454855 5.389543 6.791094 21 C 6.456260 8.713639 3.724396 4.831521 7.641282 22 C 7.169000 9.423194 4.867727 3.508992 8.243066 23 C 7.100839 9.303300 5.075133 2.592301 8.073227 24 C 6.302540 8.450120 4.238818 3.509436 7.269153 25 C 5.486497 7.659434 2.858236 4.832346 6.587827 26 C 3.959617 4.231511 4.394710 11.254137 4.543516 27 C 4.289028 4.257687 5.157694 11.404001 4.594866 28 C 5.353845 4.782523 6.512634 12.713150 5.406140 29 C 6.054548 5.257281 7.186387 13.811068 6.099019 30 C 5.826251 5.231696 6.663280 13.696181 6.059634 31 C 4.848681 4.738743 5.331457 12.483467 5.332403 32 H 2.100572 2.150610 6.330399 9.538931 1.081648 33 H 3.230984 2.150300 6.102717 12.178286 3.146632 34 H 3.239361 4.986409 1.873634 8.084748 4.352703 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856160 8.890905 3.348953 7.721971 8.165998 37 H 6.818412 9.037469 4.065943 5.637458 8.033582 38 H 7.989321 10.229622 5.828168 3.489828 9.034567 39 H 6.575430 8.599332 4.881095 3.491046 7.413923 40 H 5.105356 7.156198 2.511319 5.648467 6.174092 41 H 4.074571 4.326779 4.903109 10.588663 4.388500 42 H 6.991901 5.963132 8.262730 14.809052 6.906836 43 H 6.631295 5.922530 7.425801 14.614669 6.844050 44 H 3.262282 3.968155 4.053133 10.891617 4.125010 45 H 2.526142 4.200785 2.744773 9.134471 3.761673 46 H 5.590170 6.851042 2.959531 9.580966 6.574127 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029479 6.810233 4.157808 11.271599 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953080 2.505770 1.501871 2.481056 17 C 7.162051 4.732503 4.781468 3.914705 4.691981 18 C 6.617666 4.331328 4.226764 3.662040 4.345549 19 C 10.276580 8.882834 8.851084 8.889263 9.228546 20 C 7.318157 5.298785 5.225766 4.916220 5.464049 21 C 8.292588 6.322791 6.462319 6.129745 6.764066 22 C 9.163268 7.398766 7.523042 7.323996 7.872313 23 C 9.165358 7.597204 7.555395 7.514812 7.903343 24 C 8.293578 6.771883 6.533121 6.569728 6.831551 25 C 7.327779 5.581747 5.284433 5.209910 5.523926 26 C 3.187210 2.502791 1.520213 2.534748 3.001528 27 C 3.555855 3.558565 2.529320 3.631781 3.688249 28 C 4.184577 4.691411 3.804238 4.784252 4.697961 29 C 4.495114 5.048623 4.346950 5.135721 5.138530 30 C 4.203075 4.366668 3.844396 4.425732 4.666688 31 C 3.554317 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551896 33 H 1.080665 2.847930 3.525237 4.801866 5.820937 34 H 4.360275 2.662464 1.921360 2.473356 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080588 5.685864 5.840307 4.953290 5.697774 37 H 8.532661 6.468045 6.753796 6.299238 7.052737 38 H 9.994889 8.253507 8.483004 8.258007 8.858137 39 H 8.549767 7.241476 6.880628 7.045291 7.165099 40 H 6.793966 5.116298 4.578754 4.582250 4.736425 41 H 3.860269 3.802171 2.722792 3.875183 3.838266 42 H 5.319201 6.093754 5.431267 6.189509 6.109924 43 H 4.867436 5.049419 4.694512 5.099547 5.380121 44 H 2.728888 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187709 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715872 10.202887 6.705507 27 C 4.868910 7.214644 6.516518 10.420478 7.309296 28 C 6.129235 8.515844 7.875813 11.752682 8.693910 29 C 6.577103 8.976993 8.524247 12.810471 9.495459 30 C 5.864676 8.201587 7.933835 12.642360 9.045035 31 C 4.513857 6.829841 6.574511 11.406907 7.713146 32 H 6.755929 7.922122 7.025836 8.792076 7.098703 33 H 5.677229 7.564804 7.155648 11.189734 8.006913 34 H 2.414119 4.133192 3.109912 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862469 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110838 6.237091 9.648545 6.840816 42 H 7.644918 10.048518 9.604234 13.825682 10.568112 43 H 6.509879 8.765169 8.638857 13.542564 9.826034 44 H 3.360270 5.081038 4.953762 9.799818 6.063670 45 H 2.558333 3.871799 3.485469 8.044571 4.414994 46 H 2.756293 4.798088 4.169254 8.518661 5.050781 47 H 2.703064 4.532838 4.421248 9.433386 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968316 9.000097 8.949855 7.850090 6.650120 27 C 8.627752 9.521522 9.269804 8.058639 6.990211 28 C 10.014051 10.905865 10.628788 9.396878 8.355504 29 C 10.780570 11.773512 11.623185 10.445103 9.320357 30 C 10.267466 11.363727 11.377371 10.291976 9.074167 31 C 8.911807 10.034682 10.111073 9.076993 7.824281 32 H 7.857761 8.289005 8.012320 7.262529 6.775615 33 H 9.011313 9.968471 10.027297 9.136160 8.088020 34 H 5.030851 5.921354 5.768619 4.661694 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261491 5.278810 5.290275 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175353 8.952803 8.569355 7.307112 6.342391 42 H 11.859161 12.839657 12.659855 11.461980 10.360769 43 H 11.003044 12.152180 12.248666 11.208363 9.956997 44 H 7.009274 8.164468 8.485028 7.726634 6.497987 45 H 5.333814 6.431471 6.739754 6.042065 4.861272 46 H 6.415248 7.394214 7.256326 6.089869 4.862522 47 H 6.811410 7.960729 8.092713 7.110432 5.798614 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510032 5.415691 6.192595 6.978563 7.052516 33 H 3.027604 3.504097 3.871761 3.856793 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271859 8.290301 9.587220 10.018906 9.199185 37 H 8.272502 9.073955 10.447292 11.099693 10.461636 38 H 9.975711 10.540553 11.925866 12.764767 12.310680 39 H 8.076081 8.098264 9.380645 10.521392 10.511075 40 H 5.840839 6.068437 7.411619 8.423083 8.265743 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958906 4.029716 45 H 3.453155 4.465322 5.684105 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491667 5.258170 47 H 4.009353 4.749059 5.679861 6.002818 5.434002 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367512 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980530 4.932080 0.000000 35 H 2.821924 7.100081 4.716075 3.479358 0.000000 36 H 7.828974 8.726826 8.489365 5.173016 5.219205 37 H 9.082144 8.318467 9.186212 5.559778 6.815246 38 H 10.966872 9.037742 10.804999 6.943635 8.936748 39 H 9.374893 7.315598 9.416681 4.961796 8.060793 40 H 7.074123 6.428908 7.512074 2.703583 5.604223 41 H 3.371227 5.059700 4.087946 3.175956 4.531262 42 H 3.392060 7.736267 4.618906 6.934167 6.071241 43 H 2.137743 7.857258 3.943005 6.552919 4.572523 44 H 2.796421 5.163136 2.685931 3.641472 2.566121 45 H 4.096027 4.612437 3.793749 2.552436 3.055009 46 H 4.260370 7.308495 6.156624 2.616858 3.063773 47 H 4.433686 8.528814 6.746335 3.864069 2.517577 48 H 3.080085 7.765530 5.621139 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324867 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304075 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732882 9.992854 7.244898 5.378721 42 H 11.087038 12.184220 13.835385 11.496065 9.443885 43 H 9.714278 11.113979 13.068406 11.479266 9.188698 44 H 5.967048 7.011938 8.965514 8.253122 6.074409 45 H 4.770645 5.427629 7.243603 6.626998 4.574449 46 H 5.814309 6.861339 8.425341 6.309382 3.968380 47 H 5.432833 7.012117 8.900825 7.515789 5.117379 48 H 6.732154 8.111852 9.907824 8.018693 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955474 4.508711 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523947 6.455651 6.093238 4.759039 4.400001 47 H 4.917066 6.926138 6.014924 4.912514 4.844433 48 H 3.562904 5.188876 4.586886 4.420659 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970085863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426051540 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000011 -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 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2771 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1610 1394. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000168 -0.000003054 -0.000001840 2 9 -0.000000520 -0.000001536 -0.000000975 3 9 0.000002176 0.000002695 0.000001293 4 8 0.000000643 0.000000865 0.000000215 5 7 -0.000002242 0.000000760 0.000000737 6 7 -0.000002027 0.000001274 0.000001400 7 7 -0.000002807 0.000002009 0.000001891 8 7 0.000000408 -0.000000944 -0.000000698 9 7 0.000000045 0.000001902 0.000001140 10 6 -0.000002743 0.000002482 0.000002006 11 6 -0.000002282 0.000001268 0.000001331 12 6 -0.000001449 -0.000000498 0.000000010 13 6 0.000000174 -0.000000107 -0.000000105 14 6 0.000000755 -0.000001313 -0.000000947 15 6 0.000002293 -0.000001050 -0.000001093 16 6 0.000000292 -0.000001652 -0.000001196 17 6 -0.000000427 -0.000002557 -0.000001647 18 6 -0.000000038 -0.000001409 -0.000000760 19 6 0.000000220 0.000001265 0.000000938 20 6 0.000000014 -0.000000713 -0.000000416 21 6 -0.000000723 -0.000001094 -0.000000654 22 6 -0.000000643 -0.000000480 -0.000000171 23 6 -0.000000056 0.000000674 0.000000396 24 6 0.000000776 0.000001039 0.000000488 25 6 0.000000741 0.000000361 0.000000090 26 6 0.000000563 0.000000198 0.000000103 27 6 0.000001290 0.000001277 0.000000535 28 6 0.000001332 0.000001685 0.000000840 29 6 0.000001185 0.000000914 0.000000371 30 6 0.000000541 -0.000000177 -0.000000222 31 6 0.000000073 -0.000000412 -0.000000388 32 1 -0.000003023 0.000003028 0.000002508 33 1 -0.000002293 0.000000731 0.000000929 34 1 0.000000561 0.000000392 0.000000264 35 1 0.000000346 -0.000001975 -0.000001325 36 1 -0.000000661 -0.000003187 -0.000001917 37 1 -0.000001305 -0.000001936 -0.000000993 38 1 -0.000001242 -0.000000762 -0.000000240 39 1 0.000001363 0.000001870 0.000000957 40 1 0.000001317 0.000000686 0.000000159 41 1 0.000001465 0.000001871 0.000000941 42 1 0.000001376 0.000001222 0.000000546 43 1 0.000000164 -0.000000754 -0.000000505 44 1 -0.000001830 -0.000001016 -0.000000310 45 1 -0.000001695 -0.000000598 -0.000000019 46 1 0.000002728 -0.000000412 -0.000000793 47 1 0.000002729 -0.000001917 -0.000001760 48 1 0.000002608 -0.000000915 -0.000001110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003187 RMS 0.000001352 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 0.000000047 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= 3.77D-11 DEPred=-7.78D-12 R=-4.85D+00 Trust test=-4.85D+00 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-3.07407752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976486D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 -0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 -0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 -0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 -0.00000 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D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.332564D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983396 6.705351 2 9 0 -2.015820 10.796384 2.824369 3 9 0 2.461926 9.478506 0.052754 4 8 0 1.049064 8.394231 4.505523 5 7 0 1.083579 11.158344 5.096595 6 7 0 2.107081 10.873411 5.928108 7 7 0 2.704411 12.485615 4.456992 8 7 0 -0.529294 7.361544 6.476197 9 7 0 3.815241 4.266419 11.913516 10 6 0 3.051366 11.696201 5.506304 11 6 0 1.457768 12.111903 4.225240 12 6 0 -0.144641 10.403711 5.144058 13 6 0 -0.084434 9.167515 4.203926 14 6 0 -1.387740 8.321464 4.371864 15 6 0 -1.376293 7.099203 3.446652 16 6 0 -1.519538 7.873709 5.799365 17 6 0 -2.201483 7.296358 8.061294 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016497 4.738408 11.211702 20 6 0 0.111992 6.451372 8.664039 21 6 0 -0.089769 6.418189 10.052230 22 6 0 0.857433 5.854174 10.892030 23 6 0 2.034937 5.317646 10.349718 24 6 0 2.252402 5.352658 8.964997 25 6 0 1.295645 5.915970 8.134337 26 6 0 0.061841 9.644871 2.768036 27 6 0 1.202560 9.324517 2.032186 28 6 0 1.349023 9.801981 0.737678 29 6 0 0.392159 10.601099 0.127939 30 6 0 -0.751289 10.927087 0.851525 31 6 0 -0.895471 10.448475 2.144774 32 1 0 4.023670 11.731614 5.978886 33 1 0 0.798715 12.498512 3.461029 34 1 0 0.851651 7.943407 5.351502 35 1 0 -2.242822 8.955942 4.124738 36 1 0 -2.739595 7.103873 8.978928 37 1 0 -0.985768 6.852627 10.484253 38 1 0 0.697630 5.833821 11.965117 39 1 0 3.164653 4.936621 8.549744 40 1 0 1.455230 5.938306 7.061678 41 1 0 1.971929 8.707473 2.479593 42 1 0 0.541109 10.957483 -0.885610 43 1 0 -1.532112 11.548535 0.425907 44 1 0 -0.974366 11.057402 4.872957 45 1 0 -0.277737 10.078344 6.177004 46 1 0 -0.497666 6.482881 3.650290 47 1 0 -2.273073 6.493704 3.600655 48 1 0 -1.346254 7.412242 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892334 0.000000 3 F 8.733682 5.428523 0.000000 4 O 4.622497 4.241477 4.795725 0.000000 5 N 5.413709 3.860090 5.491997 2.826814 0.000000 6 N 5.915558 5.161147 6.049088 3.047866 1.349132 7 N 7.603646 5.272527 5.338429 4.413836 2.190396 8 N 2.553814 5.229124 7.395238 2.727859 4.349754 9 N 9.344982 12.619600 13.025935 8.920142 10.071297 10 C 7.196433 5.803345 5.916657 3.989208 2.080706 11 C 6.559587 3.969741 5.035152 3.750558 1.344824 12 C 4.052608 3.006071 5.794099 2.422947 1.442306 13 C 4.016747 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985708 5.900286 2.441551 3.831519 15 C 3.744747 3.803338 5.649031 2.946296 5.024929 16 C 1.735412 4.199872 7.172933 2.922787 4.249580 17 C 1.715008 6.301590 9.520812 4.941143 5.873331 18 C 2.541795 6.309950 8.755334 4.027015 5.291366 19 C 8.184294 11.505244 12.136647 7.887248 9.074486 20 C 3.980050 7.583433 9.425496 4.684663 5.985502 21 C 4.700578 8.667193 10.764117 5.997303 6.957309 22 C 6.075185 9.887779 11.541234 6.875761 7.859544 23 C 6.759742 10.151654 11.114070 6.677720 7.912910 24 C 6.290349 9.249820 9.823167 5.530470 7.073661 25 C 4.973047 7.935994 8.908640 4.401236 6.062618 26 C 5.254618 2.376096 3.627787 2.357450 2.959178 27 C 6.423533 3.626557 2.351142 2.646958 3.573189 28 C 7.602387 4.082313 1.346221 4.033409 4.572782 29 C 7.848042 3.620391 2.355802 4.946214 5.047388 30 C 6.926010 2.346963 3.614024 4.796700 4.630425 31 C 5.593398 1.355755 4.073021 3.684327 3.624058 32 H 7.990450 6.877577 6.529516 4.707144 3.122693 33 H 6.731186 3.350252 4.847994 4.242495 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233355 35 H 2.858691 2.264888 6.244100 3.361105 4.106096 36 H 2.451175 7.213673 10.600532 6.002526 6.791753 37 H 4.426989 8.676868 11.295928 6.500946 7.200573 38 H 6.776864 10.749098 12.581767 7.894603 8.699201 39 H 7.115726 9.692989 9.660300 5.725951 7.413835 40 H 4.911151 7.321468 7.916532 3.567978 5.590033 41 H 6.561848 4.514926 2.593094 2.248153 3.693864 42 H 8.886862 4.508634 2.599507 5.991042 6.010107 43 H 7.367732 2.559750 4.514045 5.766746 5.367439 44 H 4.110066 2.312892 6.126613 3.364782 2.072521 45 H 3.472007 3.844045 6.735874 2.718545 2.046183 46 H 4.221932 4.646853 5.538522 2.603278 5.143160 47 H 3.518579 4.379709 6.626979 3.932859 5.938334 48 H 4.645939 3.475777 4.927485 3.337078 5.216348 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425391 6.386716 0.000000 9 N 9.077184 11.152976 7.617035 0.000000 10 C 1.321581 1.358163 5.705355 9.840606 0.000000 11 C 2.203459 1.321926 5.619710 11.234718 2.086501 12 C 2.430145 3.594924 3.343253 9.958543 3.466441 13 C 3.268886 4.341829 2.936435 9.933075 4.233636 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704049 6.832743 3.156640 10.327849 6.706618 16 C 4.708200 6.396357 1.304223 8.880047 5.965776 17 C 5.992455 7.999199 2.304994 7.760226 7.312935 18 C 5.202799 7.317350 1.376159 6.856218 6.506630 19 C 8.147495 10.283128 6.471358 1.163318 8.997981 20 C 5.569572 7.799485 2.454855 5.389542 6.791130 21 C 6.456279 8.713655 3.724395 4.831521 7.641308 22 C 7.169022 9.423219 4.867726 3.508992 8.243098 23 C 7.100871 9.303343 5.075132 2.592301 8.073274 24 C 6.302581 8.450177 4.238818 3.509436 7.269211 25 C 5.486538 7.659486 2.858236 4.832346 6.587882 26 C 3.959592 4.231498 4.394711 11.254135 4.543493 27 C 4.288990 4.257673 5.157695 11.403996 4.594830 28 C 5.353801 4.782496 6.512635 12.713144 5.406093 29 C 6.054509 5.257244 7.186388 13.811064 6.098971 30 C 5.826222 5.231660 6.663281 13.696180 6.059595 31 C 4.848660 4.738718 5.331459 12.483466 5.332375 32 H 2.100572 2.150609 6.330427 9.538994 1.081648 33 H 3.230984 2.150299 6.102729 12.178314 3.146631 34 H 3.239367 4.986433 1.873636 8.084747 4.352720 35 H 5.084337 6.086386 3.317777 10.925054 6.119327 36 H 6.856179 8.890909 3.348953 7.721970 8.166016 37 H 6.818421 9.037469 4.065941 5.637459 8.033594 38 H 7.989337 10.229637 5.828166 3.489829 9.034591 39 H 6.575478 8.599404 4.881095 3.491045 7.413992 40 H 5.105404 7.156262 2.511320 5.648468 6.174155 41 H 4.074531 4.326776 4.903110 10.588657 4.388468 42 H 6.991858 5.963091 8.262732 14.809048 6.906783 43 H 6.631269 5.922490 7.425802 14.614669 6.844012 44 H 3.262286 3.968151 4.053127 10.891614 4.125010 45 H 2.526150 4.200786 2.744777 9.134468 3.761678 46 H 5.590163 6.851050 2.959527 9.580959 6.574126 47 H 6.616995 7.836559 3.473133 10.541918 7.684213 48 H 6.029466 6.810228 4.157805 11.271593 6.880551 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323893 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810790 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953079 2.505770 1.501871 2.481056 17 C 7.162047 4.732495 4.781466 3.914705 4.691985 18 C 6.617675 4.331326 4.226763 3.662040 4.345549 19 C 10.276610 8.882835 8.851083 8.889262 9.228540 20 C 7.318174 5.298784 5.225765 4.916219 5.464047 21 C 8.292592 6.322781 6.462313 6.129743 6.764066 22 C 9.163278 7.398758 7.523036 7.323994 7.872311 23 C 9.165385 7.597204 7.555394 7.514811 7.903338 24 C 8.293620 6.771892 6.533126 6.569727 6.831543 25 C 7.327818 5.581757 5.284439 5.209910 5.523920 26 C 3.187209 2.502790 1.520213 2.534749 3.001530 27 C 3.555860 3.558561 2.529320 3.631785 3.688255 28 C 4.184573 4.691407 3.804238 4.784256 4.697968 29 C 4.495101 5.048621 4.346950 5.135725 5.138537 30 C 4.203056 4.366668 3.844397 4.425734 4.666692 31 C 3.554303 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453659 5.157673 6.595073 7.551890 33 H 1.080665 2.847929 3.525250 4.801868 5.820946 34 H 4.360299 2.662466 1.921360 2.473356 3.050389 35 H 4.864623 2.745435 2.170178 1.093068 2.158276 36 H 8.080580 5.685855 5.840303 4.953290 5.697780 37 H 8.532649 6.468027 6.753785 6.299235 7.052739 38 H 9.994890 8.253494 8.482996 8.258004 8.858137 39 H 8.549823 7.241491 6.880637 7.045291 7.165089 40 H 6.794019 5.116317 4.578766 4.582251 4.736414 41 H 3.860283 3.802166 2.722791 3.875186 3.838272 42 H 5.319185 6.093752 5.431267 6.189513 6.109930 43 H 4.867412 5.049420 4.694513 5.099549 5.380124 44 H 2.728881 1.090528 2.193457 2.811997 4.226492 45 H 3.310095 1.091126 2.181745 2.752683 4.187712 46 H 5.986668 4.210568 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850550 6.217454 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201587 7.933836 12.642358 9.045035 31 C 4.513858 6.829840 6.574511 11.406907 7.713147 32 H 6.755945 7.922149 7.025870 8.792138 7.098748 33 H 5.677228 7.564790 7.155650 11.189759 8.006923 34 H 2.414120 4.133192 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746924 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766757 4.026796 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648540 6.840814 42 H 7.644921 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765169 8.638858 13.542564 9.826035 44 H 3.360260 5.081020 4.953751 9.799814 6.063662 45 H 2.558338 3.871795 3.485467 8.044567 4.414992 46 H 2.756293 4.798093 4.169254 8.518655 5.050778 47 H 2.703065 4.532845 4.421249 9.433380 5.597160 48 H 3.435157 5.726939 5.397136 10.189864 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968310 9.000091 8.949854 7.850094 6.650125 27 C 8.627744 9.521514 9.269801 8.058641 6.990215 28 C 10.014043 10.905857 10.628785 9.396880 8.355507 29 C 10.780564 11.773506 11.623182 10.445106 9.320361 30 C 10.267461 11.363722 11.377370 10.291980 9.074172 31 C 8.911803 10.034678 10.111073 9.076998 7.824286 32 H 7.857798 8.289049 8.012379 7.262597 6.775677 33 H 9.011308 9.968473 10.027319 9.136198 8.088054 34 H 5.030845 5.921349 5.768618 4.661698 3.471571 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940021 4.261493 5.278809 5.290273 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175344 8.952793 8.569350 7.307114 6.342395 42 H 11.859154 12.839650 12.659853 11.461982 10.360773 43 H 11.003040 12.152176 12.248666 11.208367 9.957002 44 H 7.009257 8.164454 8.485023 7.726638 6.497990 45 H 5.333802 6.431461 6.739751 6.042070 4.861279 46 H 6.415248 7.394212 7.256321 6.089860 4.862513 47 H 6.811413 7.960731 8.092708 7.110421 5.798604 48 H 7.818390 8.910807 8.889412 7.764958 6.488748 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382791 2.726834 2.397688 1.386489 32 H 5.510003 5.415645 6.192534 6.978504 7.052470 33 H 3.027621 3.504130 3.871790 3.856806 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047874 5.008923 5.062022 4.101708 36 H 7.271857 8.290300 9.587220 10.018906 9.199185 37 H 8.272492 9.073944 10.447280 11.099683 10.461628 38 H 9.975702 10.540542 11.925854 12.764758 12.310673 39 H 8.076089 8.098272 9.380652 10.521399 10.511083 40 H 5.840849 6.068448 7.411629 8.423093 8.265752 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906603 4.958912 4.029723 45 H 3.453155 4.465316 5.684100 6.108455 5.413442 46 H 3.330106 3.685638 4.786439 5.491673 5.258173 47 H 4.009356 4.749066 5.679869 6.002825 5.434006 48 H 2.665144 3.207547 3.967100 4.283929 3.886534 31 32 33 34 35 31 C 0.000000 32 H 6.367480 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980544 4.932107 0.000000 35 H 2.821926 7.100080 4.716064 3.479359 0.000000 36 H 7.828973 8.726854 8.489346 5.173015 5.219205 37 H 9.082135 8.318492 9.186190 5.559769 6.815243 38 H 10.966866 9.037780 10.804992 6.943628 8.936746 39 H 9.374901 7.315678 9.416734 4.961803 8.060794 40 H 7.074133 6.428976 7.512123 2.703597 5.604224 41 H 3.371227 5.059655 4.087985 3.175954 4.531265 42 H 3.392061 7.736201 4.618917 6.934166 6.071246 43 H 2.137743 7.857213 3.942990 6.552919 4.572526 44 H 2.796427 5.163139 2.685919 3.641471 2.566115 45 H 4.096032 4.612445 3.793744 2.552435 3.055019 46 H 4.260371 7.308491 6.156643 2.616853 3.063772 47 H 4.433687 8.528813 6.746340 3.864066 2.517577 48 H 3.080086 7.765513 5.621150 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757200 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732869 9.992841 7.244905 5.378733 42 H 11.087039 12.184210 13.835374 11.496072 9.443894 43 H 9.714278 11.113971 13.068399 11.479274 9.188706 44 H 5.967028 7.011912 8.965495 8.253133 6.074420 45 H 4.770639 5.427610 7.243588 6.627009 4.574465 46 H 5.814315 6.861341 8.425340 6.309370 3.968367 47 H 5.432842 7.012126 8.900829 7.515774 5.117362 48 H 6.732159 8.111853 9.907823 8.018684 5.635095 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955480 4.508719 0.000000 45 H 4.539948 7.164071 6.067127 1.773242 0.000000 46 H 3.523953 6.455657 6.093240 4.759034 4.400001 47 H 4.917072 6.926147 6.014927 4.912508 4.844439 48 H 3.562911 5.188884 4.586889 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970618080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426583414 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2392 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2770 367. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000265 -0.000002998 -0.000001951 2 9 -0.000000477 -0.000001571 -0.000000816 3 9 0.000002073 0.000002700 0.000001347 4 8 0.000000638 0.000000652 0.000000540 5 7 -0.000001890 0.000000643 0.000000919 6 7 -0.000002420 0.000001554 0.000001378 7 7 -0.000002866 0.000002302 0.000002039 8 7 0.000000494 -0.000000861 -0.000000635 9 7 0.000000140 0.000001869 0.000001225 10 6 -0.000002667 0.000002146 0.000001930 11 6 -0.000002372 0.000001084 0.000001044 12 6 -0.000001408 -0.000000218 0.000000085 13 6 0.000000061 -0.000000199 -0.000000127 14 6 0.000000789 -0.000001226 -0.000001002 15 6 0.000002299 -0.000001203 -0.000001252 16 6 0.000000406 -0.000001596 -0.000001039 17 6 -0.000000295 -0.000002607 -0.000001531 18 6 0.000000025 -0.000001431 -0.000001017 19 6 0.000000017 0.000001327 0.000000797 20 6 0.000000019 -0.000000718 -0.000000531 21 6 -0.000000690 -0.000001154 -0.000000518 22 6 -0.000000807 -0.000000396 -0.000000122 23 6 0.000000143 0.000000610 0.000000342 24 6 0.000000796 0.000001047 0.000000502 25 6 0.000000743 0.000000401 0.000000104 26 6 0.000000470 0.000000222 -0.000000032 27 6 0.000001083 0.000001324 0.000000673 28 6 0.000001645 0.000001607 0.000000657 29 6 0.000001096 0.000000938 0.000000394 30 6 0.000000396 -0.000000137 -0.000000165 31 6 0.000000274 -0.000000567 -0.000000335 32 1 -0.000002986 0.000003040 0.000002572 33 1 -0.000002276 0.000000714 0.000000898 34 1 0.000000534 0.000000528 0.000000094 35 1 0.000000378 -0.000001948 -0.000001332 36 1 -0.000000767 -0.000003179 -0.000001904 37 1 -0.000001318 -0.000001968 -0.000000991 38 1 -0.000001261 -0.000000780 -0.000000246 39 1 0.000001366 0.000001895 0.000000938 40 1 0.000001330 0.000000674 0.000000210 41 1 0.000001464 0.000001889 0.000000904 42 1 0.000001400 0.000001229 0.000000484 43 1 0.000000185 -0.000000743 -0.000000521 44 1 -0.000001825 -0.000001004 -0.000000266 45 1 -0.000001712 -0.000000691 -0.000000131 46 1 0.000002702 -0.000000399 -0.000000785 47 1 0.000002735 -0.000001881 -0.000001744 48 1 0.000002602 -0.000000918 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003179 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000045 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= -1.09D-11 DEPred=-9.33D-12 R= 1.17D+00 Trust test= 1.17D+00 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-3.01127730D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -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=-9.259082D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983389 6.705347 2 9 0 -2.015821 10.796391 2.824373 3 9 0 2.461906 9.478493 0.052737 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107068 10.873409 5.928141 7 7 0 2.704441 12.485587 4.457015 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815246 4.266435 11.913518 10 6 0 3.051368 11.696185 5.506344 11 6 0 1.457801 12.111881 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084435 9.167519 4.203923 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446650 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201484 7.296351 8.061289 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211703 20 6 0 0.111995 6.451376 8.664037 21 6 0 -0.089775 6.418178 10.052227 22 6 0 0.857428 5.854166 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252416 5.352685 8.964999 25 6 0 1.295658 5.915993 8.134338 26 6 0 0.061837 9.644873 2.768031 27 6 0 1.202551 9.324513 2.032176 28 6 0 1.349008 9.801974 0.737666 29 6 0 0.392144 10.601094 0.127931 30 6 0 -0.751299 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144773 32 1 0 4.023662 11.731597 5.978947 33 1 0 0.798766 12.498484 3.461010 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955947 4.124738 36 1 0 -2.739598 7.103861 8.978921 37 1 0 -0.985782 6.852600 10.484247 38 1 0 0.697618 5.833800 11.965113 39 1 0 3.164674 4.936662 8.549748 40 1 0 1.455249 5.938341 7.061680 41 1 0 1.971920 8.707467 2.479581 42 1 0 0.541090 10.957475 -0.885619 43 1 0 -1.532122 11.548537 0.425907 44 1 0 -0.974359 11.057413 4.872949 45 1 0 -0.277746 10.078347 6.176999 46 1 0 -0.497671 6.482884 3.650286 47 1 0 -2.273078 6.493710 3.600654 48 1 0 -1.346260 7.412246 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622498 4.241475 4.795728 0.000000 5 N 5.413712 3.860097 5.492014 2.826806 0.000000 6 N 5.915546 5.161155 6.049138 3.047873 1.349132 7 N 7.603649 5.272549 5.338455 4.413818 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349740 9 N 9.344982 12.619597 13.025943 8.920143 10.071278 10 C 7.196425 5.803361 5.916710 3.989205 2.080706 11 C 6.559598 3.969759 5.035151 3.750535 1.344824 12 C 4.052616 3.006065 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744741 3.803339 5.649022 2.946299 5.024929 16 C 1.735412 4.199870 7.172930 2.922786 4.249574 17 C 1.715008 6.301590 9.520812 4.941144 5.873329 18 C 2.541795 6.309949 8.755334 4.027015 5.291357 19 C 8.184294 11.505241 12.136654 7.887249 9.074466 20 C 3.980050 7.583431 9.425498 4.684663 5.985488 21 C 4.700577 8.667195 10.764125 5.997309 6.957306 22 C 6.075184 9.887780 11.541244 6.875766 7.859538 23 C 6.759742 10.151651 11.114075 6.677720 7.912892 24 C 6.290350 9.249814 9.823166 5.530465 7.073631 25 C 4.973048 7.935988 8.908637 4.401229 6.062589 26 C 5.254619 2.376095 3.627787 2.357451 2.959187 27 C 6.423532 3.626557 2.351142 2.646960 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848039 3.620392 2.355802 4.946215 5.047406 30 C 6.926009 2.346963 3.614025 4.796701 4.630441 31 C 5.593398 1.355755 4.073021 3.684327 3.624070 32 H 7.990435 6.877594 6.529588 4.707145 3.122692 33 H 6.731209 3.350273 4.847959 4.242464 2.133606 34 H 4.078723 4.769511 5.746850 0.978721 3.233342 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213674 10.600532 6.002527 6.791753 37 H 4.426988 8.676874 11.295940 6.500955 7.200582 38 H 6.776863 10.749101 12.581780 7.894611 8.699202 39 H 7.115727 9.692980 9.660295 5.725941 7.413797 40 H 4.911154 7.321458 7.916522 3.567964 5.589994 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886859 4.508634 2.599507 5.991044 6.010126 43 H 7.367732 2.559751 4.514045 5.766747 5.367455 44 H 4.110086 2.312885 6.126610 3.364782 2.072522 45 H 3.472008 3.844033 6.735882 2.718548 2.046182 46 H 4.221926 4.646855 5.538513 2.603281 5.143158 47 H 3.518569 4.379710 6.626969 3.932861 5.938333 48 H 4.645934 3.475780 4.927474 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425370 6.386695 0.000000 9 N 9.077153 11.152927 7.617036 0.000000 10 C 1.321581 1.358163 5.705330 9.840557 0.000000 11 C 2.203459 1.321926 5.619695 11.234686 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268895 4.341827 2.936434 9.933076 4.233641 14 C 4.598705 5.838929 2.467103 10.019529 5.690470 15 C 5.704055 6.832742 3.156643 10.327855 6.706622 16 C 4.708187 6.396349 1.304223 8.880048 5.965763 17 C 5.992436 7.999192 2.304994 7.760226 7.312916 18 C 5.202776 7.317331 1.376159 6.856218 6.506603 19 C 8.147464 10.283082 6.471359 1.163318 8.997933 20 C 5.569544 7.799456 2.454855 5.389543 6.791094 21 C 6.456259 8.713639 3.724396 4.831521 7.641282 22 C 7.169000 9.423194 4.867727 3.508992 8.243066 23 C 7.100840 9.303301 5.075133 2.592301 8.073228 24 C 6.302541 8.450121 4.238818 3.509437 7.269155 25 C 5.486498 7.659435 2.858236 4.832347 6.587829 26 C 3.959617 4.231511 4.394710 11.254137 4.543516 27 C 4.289029 4.257688 5.157694 11.404001 4.594866 28 C 5.353845 4.782524 6.512634 12.713150 5.406141 29 C 6.054549 5.257281 7.186387 13.811068 6.099019 30 C 5.826252 5.231696 6.663280 13.696182 6.059634 31 C 4.848682 4.738743 5.331457 12.483467 5.332403 32 H 2.100572 2.150610 6.330399 9.538932 1.081648 33 H 3.230984 2.150300 6.102717 12.178287 3.146632 34 H 3.239361 4.986409 1.873634 8.084749 4.352704 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856159 8.890904 3.348953 7.721971 8.165997 37 H 6.818411 9.037468 4.065943 5.637458 8.033580 38 H 7.989320 10.229621 5.828168 3.489828 9.034566 39 H 6.575432 8.599334 4.881095 3.491046 7.413925 40 H 5.105358 7.156200 2.511319 5.648468 6.174094 41 H 4.074572 4.326779 4.903109 10.588663 4.388501 42 H 6.991901 5.963133 8.262730 14.809052 6.906836 43 H 6.631295 5.922530 7.425801 14.614670 6.844050 44 H 3.262282 3.968155 4.053133 10.891617 4.125010 45 H 2.526142 4.200785 2.744772 9.134471 3.761672 46 H 5.590170 6.851043 2.959531 9.580966 6.574127 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029479 6.810233 4.157808 11.271599 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323886 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732502 4.781468 3.914705 4.691982 18 C 6.617666 4.331328 4.226764 3.662040 4.345549 19 C 10.276580 8.882834 8.851085 8.889264 9.228545 20 C 7.318157 5.298785 5.225766 4.916220 5.464049 21 C 8.292588 6.322790 6.462319 6.129745 6.764066 22 C 9.163268 7.398766 7.523042 7.323996 7.872313 23 C 9.165358 7.597204 7.555395 7.514812 7.903343 24 C 8.293579 6.771884 6.533121 6.569728 6.831550 25 C 7.327780 5.581748 5.284434 5.209910 5.523926 26 C 3.187210 2.502791 1.520213 2.534748 3.001528 27 C 3.555855 3.558565 2.529320 3.631781 3.688249 28 C 4.184577 4.691411 3.804238 4.784252 4.697961 29 C 4.495114 5.048623 4.346950 5.135721 5.138530 30 C 4.203075 4.366668 3.844396 4.425732 4.666689 31 C 3.554317 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595073 7.551896 33 H 1.080665 2.847930 3.525236 4.801866 5.820937 34 H 4.360275 2.662464 1.921359 2.473356 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080587 5.685863 5.840306 4.953290 5.697774 37 H 8.532660 6.468045 6.753795 6.299238 7.052737 38 H 9.994888 8.253506 8.483004 8.258007 8.858137 39 H 8.549768 7.241477 6.880629 7.045291 7.165098 40 H 6.793968 5.116299 4.578755 4.582250 4.736424 41 H 3.860269 3.802171 2.722792 3.875183 3.838266 42 H 5.319201 6.093754 5.431267 6.189509 6.109924 43 H 4.867436 5.049419 4.694512 5.099547 5.380122 44 H 2.728888 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760415 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715872 10.202887 6.705507 27 C 4.868910 7.214644 6.516518 10.420478 7.309296 28 C 6.129235 8.515844 7.875813 11.752683 8.693910 29 C 6.577103 8.976993 8.524247 12.810472 9.495459 30 C 5.864676 8.201587 7.933835 12.642360 9.045035 31 C 4.513857 6.829841 6.574511 11.406908 7.713146 32 H 6.755929 7.922122 7.025836 8.792077 7.098703 33 H 5.677229 7.564804 7.155648 11.189734 8.006913 34 H 2.414119 4.133192 3.109912 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862469 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110838 6.237091 9.648546 6.840816 42 H 7.644918 10.048518 9.604234 13.825682 10.568112 43 H 6.509879 8.765169 8.638857 13.542564 9.826034 44 H 3.360269 5.081037 4.953762 9.799818 6.063670 45 H 2.558333 3.871798 3.485468 8.044571 4.414994 46 H 2.756293 4.798088 4.169254 8.518661 5.050780 47 H 2.703064 4.532838 4.421248 9.433386 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968315 9.000096 8.949856 7.850091 6.650121 27 C 8.627752 9.521522 9.269804 8.058639 6.990211 28 C 10.014051 10.905865 10.628789 9.396878 8.355504 29 C 10.780570 11.773512 11.623185 10.445103 9.320357 30 C 10.267466 11.363727 11.377371 10.291976 9.074167 31 C 8.911807 10.034682 10.111073 9.076994 7.824281 32 H 7.857761 8.289004 8.012320 7.262530 6.775616 33 H 9.011313 9.968471 10.027297 9.136160 8.088020 34 H 5.030851 5.921354 5.768619 4.661694 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261491 5.278810 5.290275 4.290412 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175353 8.952803 8.569355 7.307112 6.342392 42 H 11.859160 12.839657 12.659856 11.461980 10.360769 43 H 11.003044 12.152180 12.248667 11.208363 9.956997 44 H 7.009274 8.164468 8.485028 7.726634 6.497987 45 H 5.333813 6.431471 6.739754 6.042065 4.861272 46 H 6.415248 7.394214 7.256326 6.089868 4.862521 47 H 6.811410 7.960729 8.092713 7.110431 5.798614 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510033 5.415692 6.192596 6.978564 7.052516 33 H 3.027603 3.504097 3.871761 3.856793 3.417809 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271859 8.290301 9.587220 10.018906 9.199185 37 H 8.272502 9.073955 10.447291 11.099693 10.461636 38 H 9.975711 10.540553 11.925866 12.764767 12.310680 39 H 8.076081 8.098265 9.380646 10.521393 10.511076 40 H 5.840839 6.068437 7.411620 8.423084 8.265744 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958906 4.029716 45 H 3.453155 4.465322 5.684105 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491668 5.258170 47 H 4.009353 4.749059 5.679861 6.002818 5.434002 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367512 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980531 4.932080 0.000000 35 H 2.821924 7.100082 4.716075 3.479358 0.000000 36 H 7.828974 8.726825 8.489364 5.173016 5.219205 37 H 9.082144 8.318466 9.186211 5.559778 6.815246 38 H 10.966872 9.037741 10.804999 6.943635 8.936748 39 H 9.374894 7.315601 9.416683 4.961796 8.060793 40 H 7.074124 6.428910 7.512075 2.703584 5.604223 41 H 3.371227 5.059700 4.087945 3.175957 4.531262 42 H 3.392060 7.736268 4.618906 6.934167 6.071241 43 H 2.137743 7.857258 3.943005 6.552919 4.572523 44 H 2.796421 5.163136 2.685932 3.641472 2.566121 45 H 4.096027 4.612437 3.793749 2.552435 3.055009 46 H 4.260371 7.308496 6.156624 2.616858 3.063773 47 H 4.433686 8.528815 6.746335 3.864069 2.517577 48 H 3.080085 7.765530 5.621139 3.718297 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304075 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992853 7.244899 5.378722 42 H 11.087038 12.184219 13.835384 11.496066 9.443885 43 H 9.714277 11.113978 13.068406 11.479267 9.188698 44 H 5.967047 7.011937 8.965514 8.253123 6.074409 45 H 4.770644 5.427628 7.243603 6.626999 4.574450 46 H 5.814310 6.861338 8.425341 6.309382 3.968379 47 H 5.432833 7.012117 8.900825 7.515788 5.117379 48 H 6.732154 8.111852 9.907824 8.018693 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955475 4.508711 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523947 6.455651 6.093238 4.759039 4.400000 47 H 4.917066 6.926138 6.014924 4.912514 4.844433 48 H 3.562904 5.188876 4.586886 4.420659 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969945762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425911443 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1610 1394. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000176 -0.000003049 -0.000001851 2 9 -0.000000500 -0.000001541 -0.000000993 3 9 0.000002197 0.000002692 0.000001277 4 8 0.000000621 0.000000871 0.000000214 5 7 -0.000002170 0.000000734 0.000000805 6 7 -0.000002109 0.000001309 0.000001287 7 7 -0.000002706 0.000002072 0.000001854 8 7 0.000000357 -0.000000924 -0.000000725 9 7 0.000000101 0.000001867 0.000001189 10 6 -0.000002757 0.000002435 0.000002075 11 6 -0.000002409 0.000001183 0.000001374 12 6 -0.000001410 -0.000000466 0.000000014 13 6 0.000000184 -0.000000085 -0.000000128 14 6 0.000000743 -0.000001319 -0.000000937 15 6 0.000002296 -0.000001037 -0.000001085 16 6 0.000000343 -0.000001676 -0.000001182 17 6 -0.000000461 -0.000002551 -0.000001629 18 6 -0.000000008 -0.000001402 -0.000000803 19 6 -0.000000077 0.000001443 0.000000676 20 6 0.000000016 -0.000000718 -0.000000411 21 6 -0.000000718 -0.000001100 -0.000000592 22 6 -0.000000457 -0.000000569 -0.000000229 23 6 0.000000050 0.000000610 0.000000496 24 6 0.000000757 0.000001029 0.000000682 25 6 0.000000803 0.000000327 0.000000087 26 6 0.000000570 0.000000199 0.000000089 27 6 0.000001263 0.000001283 0.000000558 28 6 0.000001327 0.000001671 0.000000873 29 6 0.000001184 0.000000927 0.000000348 30 6 0.000000525 -0.000000175 -0.000000204 31 6 0.000000076 -0.000000431 -0.000000357 32 1 -0.000003007 0.000003039 0.000002502 33 1 -0.000002289 0.000000747 0.000000916 34 1 0.000000573 0.000000386 0.000000265 35 1 0.000000347 -0.000001981 -0.000001326 36 1 -0.000000663 -0.000003192 -0.000001900 37 1 -0.000001323 -0.000001924 -0.000000998 38 1 -0.000001263 -0.000000747 -0.000000276 39 1 0.000001324 0.000001889 0.000000946 40 1 0.000001305 0.000000694 0.000000145 41 1 0.000001464 0.000001874 0.000000934 42 1 0.000001377 0.000001223 0.000000540 43 1 0.000000163 -0.000000752 -0.000000510 44 1 -0.000001826 -0.000001027 -0.000000309 45 1 -0.000001698 -0.000000587 -0.000000033 46 1 0.000002724 -0.000000412 -0.000000795 47 1 0.000002729 -0.000001921 -0.000001762 48 1 0.000002608 -0.000000918 -0.000001109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003192 RMS 0.000001352 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 0.000000050 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 1.82D-12 DEPred=-9.26D-12 R=-1.96D-01 Trust test=-1.96D-01 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-3.58102818D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976485D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 -0.00000 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0.00000 0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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=-1.075026D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983397 6.705352 2 9 0 -2.015820 10.796383 2.824369 3 9 0 2.461927 9.478507 0.052755 4 8 0 1.049064 8.394231 4.505523 5 7 0 1.083578 11.158344 5.096595 6 7 0 2.107081 10.873411 5.928107 7 7 0 2.704410 12.485616 4.456992 8 7 0 -0.529294 7.361543 6.476197 9 7 0 3.815240 4.266418 11.913515 10 6 0 3.051365 11.696201 5.506303 11 6 0 1.457767 12.111904 4.225241 12 6 0 -0.144641 10.403711 5.144058 13 6 0 -0.084434 9.167515 4.203926 14 6 0 -1.387740 8.321464 4.371864 15 6 0 -1.376293 7.099202 3.446652 16 6 0 -1.519538 7.873709 5.799365 17 6 0 -2.201483 7.296359 8.061294 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016496 4.738408 11.211702 20 6 0 0.111992 6.451372 8.664039 21 6 0 -0.089767 6.418191 10.052231 22 6 0 0.857434 5.854177 10.892030 23 6 0 2.034937 5.317646 10.349718 24 6 0 2.252401 5.352656 8.964997 25 6 0 1.295644 5.915968 8.134337 26 6 0 0.061842 9.644871 2.768036 27 6 0 1.202561 9.324518 2.032187 28 6 0 1.349024 9.801982 0.737678 29 6 0 0.392160 10.601099 0.127939 30 6 0 -0.751289 10.927087 0.851525 31 6 0 -0.895471 10.448474 2.144774 32 1 0 4.023669 11.731614 5.978884 33 1 0 0.798713 12.498514 3.461030 34 1 0 0.851651 7.943407 5.351502 35 1 0 -2.242822 8.955941 4.124738 36 1 0 -2.739595 7.103875 8.978929 37 1 0 -0.985765 6.852631 10.484253 38 1 0 0.697632 5.833825 11.965117 39 1 0 3.164651 4.936617 8.549744 40 1 0 1.455228 5.938302 7.061678 41 1 0 1.971930 8.707474 2.479594 42 1 0 0.541110 10.957484 -0.885609 43 1 0 -1.532112 11.548534 0.425908 44 1 0 -0.974367 11.057402 4.872958 45 1 0 -0.277737 10.078343 6.177004 46 1 0 -0.497666 6.482880 3.650290 47 1 0 -2.273073 6.493704 3.600654 48 1 0 -1.346253 7.412242 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892333 0.000000 3 F 8.733682 5.428523 0.000000 4 O 4.622497 4.241477 4.795725 0.000000 5 N 5.413708 3.860090 5.491996 2.826814 0.000000 6 N 5.915557 5.161147 6.049086 3.047865 1.349132 7 N 7.603645 5.272527 5.338428 4.413837 2.190396 8 N 2.553814 5.229123 7.395239 2.727859 4.349754 9 N 9.344982 12.619599 13.025935 8.920141 10.071297 10 C 7.196432 5.803345 5.916654 3.989208 2.080706 11 C 6.559585 3.969741 5.035152 3.750559 1.344824 12 C 4.052607 3.006071 5.794098 2.422947 1.442306 13 C 4.016747 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985707 5.900287 2.441551 3.831519 15 C 3.744748 3.803338 5.649032 2.946296 5.024929 16 C 1.735412 4.199871 7.172933 2.922787 4.249580 17 C 1.715008 6.301589 9.520812 4.941142 5.873330 18 C 2.541795 6.309950 8.755334 4.027015 5.291366 19 C 8.184293 11.505243 12.136646 7.887247 9.074485 20 C 3.980050 7.583433 9.425495 4.684663 5.985501 21 C 4.700578 8.667193 10.764116 5.997302 6.957307 22 C 6.075185 9.887778 11.541233 6.875760 7.859543 23 C 6.759742 10.151654 11.114070 6.677720 7.912910 24 C 6.290349 9.249821 9.823167 5.530471 7.073662 25 C 4.973047 7.935995 8.908640 4.401236 6.062620 26 C 5.254618 2.376096 3.627787 2.357450 2.959178 27 C 6.423533 3.626557 2.351142 2.646958 3.573188 28 C 7.602387 4.082313 1.346221 4.033409 4.572781 29 C 7.848042 3.620391 2.355802 4.946214 5.047387 30 C 6.926010 2.346963 3.614024 4.796700 4.630425 31 C 5.593397 1.355755 4.073021 3.684327 3.624058 32 H 7.990449 6.877577 6.529513 4.707143 3.122693 33 H 6.731185 3.350252 4.847996 4.242497 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233356 35 H 2.858690 2.264887 6.244100 3.361105 4.106096 36 H 2.451175 7.213673 10.600532 6.002525 6.791752 37 H 4.426989 8.676867 11.295927 6.500944 7.200570 38 H 6.776864 10.749097 12.581766 7.894601 8.699199 39 H 7.115726 9.692990 9.660301 5.725952 7.413838 40 H 4.911151 7.321469 7.916533 3.567980 5.590037 41 H 6.561848 4.514926 2.593094 2.248153 3.693863 42 H 8.886862 4.508634 2.599507 5.991042 6.010106 43 H 7.367732 2.559750 4.514045 5.766746 5.367439 44 H 4.110064 2.312893 6.126612 3.364782 2.072521 45 H 3.472006 3.844045 6.735874 2.718545 2.046183 46 H 4.221933 4.646853 5.538522 2.603278 5.143160 47 H 3.518580 4.379708 6.626980 3.932859 5.938334 48 H 4.645939 3.475777 4.927486 3.337078 5.216348 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425392 6.386717 0.000000 9 N 9.077184 11.152977 7.617034 0.000000 10 C 1.321581 1.358163 5.705355 9.840607 0.000000 11 C 2.203458 1.321926 5.619711 11.234718 2.086501 12 C 2.430144 3.594924 3.343253 9.958543 3.466441 13 C 3.268886 4.341830 2.936435 9.933074 4.233636 14 C 4.598706 5.838929 2.467103 10.019526 5.690471 15 C 5.704048 6.832743 3.156639 10.327849 6.706618 16 C 4.708200 6.396357 1.304223 8.880047 5.965776 17 C 5.992455 7.999198 2.304994 7.760226 7.312934 18 C 5.202799 7.317350 1.376159 6.856217 6.506630 19 C 8.147495 10.283128 6.471358 1.163318 8.997982 20 C 5.569572 7.799486 2.454855 5.389542 6.791130 21 C 6.456277 8.713654 3.724394 4.831521 7.641306 22 C 7.169021 9.423217 4.867726 3.508992 8.243097 23 C 7.100871 9.303344 5.075132 2.592301 8.073274 24 C 6.302583 8.450180 4.238818 3.509436 7.269214 25 C 5.486540 7.659489 2.858237 4.832346 6.587884 26 C 3.959591 4.231498 4.394711 11.254135 4.543492 27 C 4.288988 4.257673 5.157695 11.403996 4.594828 28 C 5.353799 4.782495 6.512635 12.713144 5.406091 29 C 6.054507 5.257243 7.186388 13.811063 6.098969 30 C 5.826220 5.231660 6.663281 13.696179 6.059594 31 C 4.848659 4.738717 5.331459 12.483466 5.332374 32 H 2.100572 2.150609 6.330428 9.538995 1.081648 33 H 3.230984 2.150299 6.102729 12.178314 3.146632 34 H 3.239367 4.986434 1.873637 8.084746 4.352720 35 H 5.084337 6.086386 3.317777 10.925053 6.119327 36 H 6.856178 8.890907 3.348953 7.721970 8.166015 37 H 6.818419 9.037466 4.065940 5.637459 8.033591 38 H 7.989334 10.229634 5.828166 3.489829 9.034589 39 H 6.575481 8.599408 4.881095 3.491044 7.413997 40 H 5.105408 7.156267 2.511320 5.648467 6.174159 41 H 4.074529 4.326776 4.903110 10.588656 4.388467 42 H 6.991857 5.963090 8.262732 14.809047 6.906781 43 H 6.631268 5.922489 7.425802 14.614668 6.844011 44 H 3.262286 3.968151 4.053127 10.891613 4.125010 45 H 2.526151 4.200786 2.744777 9.134467 3.761679 46 H 5.590162 6.851051 2.959527 9.580958 6.574125 47 H 6.616994 7.836559 3.473133 10.541917 7.684212 48 H 6.029465 6.810228 4.157805 11.271592 6.880551 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323893 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810790 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953079 2.505770 1.501871 2.481056 17 C 7.162046 4.732494 4.781465 3.914705 4.691986 18 C 6.617675 4.331325 4.226762 3.662040 4.345549 19 C 10.276611 8.882834 8.851083 8.889261 9.228540 20 C 7.318174 5.298784 5.225765 4.916219 5.464047 21 C 8.292590 6.322779 6.462312 6.129743 6.764066 22 C 9.163277 7.398757 7.523035 7.323994 7.872312 23 C 9.165386 7.597204 7.555394 7.514811 7.903338 24 C 8.293623 6.771893 6.533126 6.569727 6.831543 25 C 7.327820 5.581759 5.284440 5.209910 5.523919 26 C 3.187210 2.502790 1.520213 2.534750 3.001530 27 C 3.555860 3.558561 2.529320 3.631785 3.688256 28 C 4.184574 4.691407 3.804238 4.784256 4.697969 29 C 4.495101 5.048620 4.346950 5.135725 5.138537 30 C 4.203056 4.366668 3.844397 4.425734 4.666692 31 C 3.554303 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453659 5.157673 6.595073 7.551889 33 H 1.080665 2.847929 3.525251 4.801868 5.820947 34 H 4.360300 2.662466 1.921360 2.473356 3.050389 35 H 4.864623 2.745435 2.170178 1.093068 2.158276 36 H 8.080579 5.685854 5.840303 4.953290 5.697780 37 H 8.532646 6.468024 6.753783 6.299235 7.052740 38 H 9.994888 8.253492 8.482995 8.258004 8.858137 39 H 8.549826 7.241493 6.880638 7.045291 7.165088 40 H 6.794023 5.116319 4.578768 4.582251 4.736413 41 H 3.860284 3.802166 2.722791 3.875186 3.838273 42 H 5.319185 6.093751 5.431267 6.189514 6.109931 43 H 4.867411 5.049420 4.694513 5.099549 5.380124 44 H 2.728880 1.090528 2.193457 2.811997 4.226492 45 H 3.310095 1.091126 2.181745 2.752683 4.187712 46 H 5.986669 4.210568 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032219 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451260 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451290 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850550 6.217454 5.715872 10.202885 6.705506 27 C 4.868912 7.214644 6.516518 10.420473 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524247 12.810468 9.495459 30 C 5.864678 8.201587 7.933836 12.642358 9.045035 31 C 4.513858 6.829840 6.574511 11.406907 7.713147 32 H 6.755946 7.922149 7.025870 8.792139 7.098748 33 H 5.677228 7.564788 7.155650 11.189759 8.006923 34 H 2.414120 4.133191 3.109912 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746924 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766758 4.026796 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237090 9.648539 6.840814 42 H 7.644921 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765169 8.638858 13.542563 9.826035 44 H 3.360259 5.081018 4.953750 9.799814 6.063661 45 H 2.558338 3.871794 3.485466 8.044567 4.414991 46 H 2.756293 4.798093 4.169254 8.518654 5.050778 47 H 2.703065 4.532845 4.421250 9.433379 5.597160 48 H 3.435157 5.726939 5.397136 10.189863 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968309 9.000090 8.949854 7.850095 6.650126 27 C 8.627743 9.521513 9.269800 8.058642 6.990216 28 C 10.014042 10.905856 10.628784 9.396881 8.355508 29 C 10.780563 11.773505 11.623182 10.445106 9.320362 30 C 10.267460 11.363721 11.377370 10.291980 9.074172 31 C 8.911802 10.034677 10.111073 9.076999 7.824287 32 H 7.857797 8.289048 8.012380 7.262600 6.775680 33 H 9.011306 9.968472 10.027319 9.136200 8.088056 34 H 5.030845 5.921349 5.768617 4.661699 3.471571 35 H 6.797866 8.064042 8.383722 7.524547 6.151347 36 H 2.940021 4.261493 5.278809 5.290272 4.290409 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175343 8.952792 8.569350 7.307114 6.342396 42 H 11.859153 12.839649 12.659852 11.461983 10.360774 43 H 11.003039 12.152176 12.248666 11.208367 9.957002 44 H 7.009255 8.164453 8.485023 7.726638 6.497991 45 H 5.333800 6.431459 6.739750 6.042071 4.861280 46 H 6.415248 7.394212 7.256320 6.089859 4.862513 47 H 6.811414 7.960731 8.092708 7.110420 5.798603 48 H 7.818390 8.910807 8.889411 7.764957 6.488748 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510002 5.415643 6.192532 6.978502 7.052468 33 H 3.027623 3.504132 3.871792 3.856808 3.417808 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047874 5.008923 5.062023 4.101708 36 H 7.271856 8.290300 9.587220 10.018906 9.199185 37 H 8.272490 9.073942 10.447279 11.099681 10.461626 38 H 9.975701 10.540541 11.925853 12.764756 12.310671 39 H 8.076090 8.098273 9.380653 10.521400 10.511084 40 H 5.840851 6.068449 7.411631 8.423095 8.265754 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906603 4.958912 4.029723 45 H 3.453155 4.465316 5.684100 6.108455 5.413442 46 H 3.330106 3.685639 4.786440 5.491673 5.258173 47 H 4.009356 4.749066 5.679870 6.002825 5.434006 48 H 2.665144 3.207548 3.967101 4.283930 3.886534 31 32 33 34 35 31 C 0.000000 32 H 6.367479 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980544 4.932108 0.000000 35 H 2.821926 7.100080 4.716064 3.479359 0.000000 36 H 7.828972 8.726854 8.489344 5.173015 5.219205 37 H 9.082134 8.318489 9.186186 5.559768 6.815243 38 H 10.966864 9.037777 10.804989 6.943627 8.936746 39 H 9.374902 7.315683 9.416738 4.961804 8.060794 40 H 7.074135 6.428981 7.512127 2.703599 5.604225 41 H 3.371227 5.059653 4.087987 3.175953 4.531265 42 H 3.392061 7.736198 4.618918 6.934166 6.071246 43 H 2.137743 7.857212 3.942991 6.552919 4.572526 44 H 2.796427 5.163139 2.685918 3.641471 2.566115 45 H 4.096032 4.612445 3.793743 2.552435 3.055019 46 H 4.260371 7.308490 6.156644 2.616853 3.063772 47 H 4.433688 8.528812 6.746341 3.864066 2.517577 48 H 3.080086 7.765513 5.621152 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324875 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757199 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732867 9.992840 7.244906 5.378735 42 H 11.087039 12.184208 13.835373 11.496073 9.443896 43 H 9.714277 11.113969 13.068398 11.479275 9.188708 44 H 5.967026 7.011909 8.965493 8.253135 6.074422 45 H 4.770638 5.427607 7.243585 6.627011 4.574467 46 H 5.814316 6.861342 8.425341 6.309369 3.968366 47 H 5.432844 7.012127 8.900830 7.515773 5.117361 48 H 6.732159 8.111853 9.907823 8.018684 5.635094 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955480 4.508719 0.000000 45 H 4.539948 7.164071 6.067127 1.773242 0.000000 46 H 3.523954 6.455657 6.093240 4.759034 4.400001 47 H 4.917073 6.926147 6.014928 4.912508 4.844439 48 H 3.562912 5.188884 4.586889 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327420 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8971201969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8427167285 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000012 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 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3229 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3335 927. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000272 -0.000002996 -0.000001955 2 9 -0.000000483 -0.000001567 -0.000000811 3 9 0.000002066 0.000002701 0.000001351 4 8 0.000000635 0.000000645 0.000000544 5 7 -0.000001840 0.000000660 0.000000912 6 7 -0.000002436 0.000001558 0.000001391 7 7 -0.000002898 0.000002316 0.000002025 8 7 0.000000495 -0.000000866 -0.000000611 9 7 0.000000132 0.000001876 0.000001217 10 6 -0.000002664 0.000002116 0.000001944 11 6 -0.000002385 0.000001082 0.000001023 12 6 -0.000001412 -0.000000214 0.000000091 13 6 0.000000064 -0.000000211 -0.000000126 14 6 0.000000791 -0.000001230 -0.000001002 15 6 0.000002304 -0.000001204 -0.000001256 16 6 0.000000417 -0.000001588 -0.000001035 17 6 -0.000000280 -0.000002611 -0.000001522 18 6 0.000000033 -0.000001433 -0.000001027 19 6 0.000000108 0.000001269 0.000000877 20 6 0.000000008 -0.000000716 -0.000000540 21 6 -0.000000706 -0.000001146 -0.000000522 22 6 -0.000000883 -0.000000359 -0.000000107 23 6 0.000000144 0.000000611 0.000000338 24 6 0.000000796 0.000001057 0.000000423 25 6 0.000000728 0.000000411 0.000000088 26 6 0.000000472 0.000000221 -0.000000027 27 6 0.000001083 0.000001326 0.000000669 28 6 0.000001647 0.000001608 0.000000650 29 6 0.000001097 0.000000936 0.000000398 30 6 0.000000397 -0.000000137 -0.000000170 31 6 0.000000278 -0.000000567 -0.000000341 32 1 -0.000002985 0.000003043 0.000002572 33 1 -0.000002262 0.000000707 0.000000907 34 1 0.000000526 0.000000537 0.000000087 35 1 0.000000376 -0.000001946 -0.000001332 36 1 -0.000000767 -0.000003179 -0.000001909 37 1 -0.000001313 -0.000001973 -0.000000993 38 1 -0.000001264 -0.000000782 -0.000000233 39 1 0.000001380 0.000001891 0.000000932 40 1 0.000001330 0.000000674 0.000000216 41 1 0.000001466 0.000001888 0.000000902 42 1 0.000001399 0.000001227 0.000000487 43 1 0.000000187 -0.000000744 -0.000000522 44 1 -0.000001826 -0.000001000 -0.000000266 45 1 -0.000001715 -0.000000695 -0.000000127 46 1 0.000002700 -0.000000398 -0.000000784 47 1 0.000002733 -0.000001880 -0.000001743 48 1 0.000002602 -0.000000919 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003179 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000050 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= 9.09D-12 DEPred=-1.08D-11 R=-8.46D-01 Trust test=-8.46D-01 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-3.67594451D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 -0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 -0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 -0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 -0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06120 0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05364 -0.00000 0.00000 -0.00000 -0.00000 -3.05365 D13 0.09598 -0.00000 0.00000 -0.00000 -0.00000 0.09598 D14 -1.55611 -0.00000 0.00000 -0.00002 -0.00002 -1.55613 D15 2.58757 -0.00000 0.00000 -0.00003 -0.00003 2.58754 D16 0.53858 -0.00000 0.00000 -0.00003 -0.00003 0.53855 D17 1.47770 -0.00000 0.00000 -0.00002 -0.00002 1.47768 D18 -0.66181 -0.00000 0.00000 -0.00002 -0.00002 -0.66183 D19 -2.71080 -0.00000 0.00000 -0.00002 -0.00002 -2.71082 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00877 D27 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 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-0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000021 0.000004 NO Predicted change in Energy=-1.134025D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983389 6.705346 2 9 0 -2.015821 10.796391 2.824373 3 9 0 2.461905 9.478492 0.052736 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107067 10.873409 5.928142 7 7 0 2.704442 12.485586 4.457016 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815246 4.266436 11.913518 10 6 0 3.051368 11.696184 5.506346 11 6 0 1.457802 12.111880 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084435 9.167519 4.203922 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446649 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201484 7.296351 8.061288 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211703 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089775 6.418178 10.052226 22 6 0 0.857428 5.854167 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252416 5.352685 8.964999 25 6 0 1.295658 5.915993 8.134338 26 6 0 0.061837 9.644873 2.768031 27 6 0 1.202550 9.324513 2.032176 28 6 0 1.349008 9.801974 0.737666 29 6 0 0.392143 10.601094 0.127930 30 6 0 -0.751300 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144772 32 1 0 4.023662 11.731596 5.978950 33 1 0 0.798768 12.498483 3.461010 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955947 4.124738 36 1 0 -2.739598 7.103861 8.978921 37 1 0 -0.985782 6.852600 10.484247 38 1 0 0.697618 5.833800 11.965113 39 1 0 3.164674 4.936663 8.549748 40 1 0 1.455249 5.938341 7.061680 41 1 0 1.971919 8.707467 2.479580 42 1 0 0.541089 10.957475 -0.885620 43 1 0 -1.532123 11.548537 0.425907 44 1 0 -0.974359 11.057414 4.872948 45 1 0 -0.277747 10.078347 6.176999 46 1 0 -0.497671 6.482884 3.650286 47 1 0 -2.273078 6.493710 3.600654 48 1 0 -1.346260 7.412246 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622498 4.241475 4.795728 0.000000 5 N 5.413712 3.860098 5.492015 2.826805 0.000000 6 N 5.915545 5.161155 6.049140 3.047874 1.349132 7 N 7.603649 5.272550 5.338456 4.413818 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349740 9 N 9.344982 12.619597 13.025944 8.920143 10.071277 10 C 7.196424 5.803362 5.916713 3.989204 2.080706 11 C 6.559598 3.969760 5.035152 3.750534 1.344824 12 C 4.052616 3.006065 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744741 3.803340 5.649022 2.946299 5.024929 16 C 1.735412 4.199870 7.172930 2.922786 4.249574 17 C 1.715008 6.301590 9.520811 4.941144 5.873329 18 C 2.541795 6.309948 8.755334 4.027015 5.291356 19 C 8.184294 11.505241 12.136654 7.887249 9.074465 20 C 3.980050 7.583431 9.425498 4.684663 5.985487 21 C 4.700577 8.667195 10.764126 5.997309 6.957305 22 C 6.075184 9.887780 11.541244 6.875766 7.859537 23 C 6.759742 10.151651 11.114076 6.677721 7.912891 24 C 6.290350 9.249814 9.823166 5.530465 7.073630 25 C 4.973048 7.935988 8.908637 4.401229 6.062588 26 C 5.254619 2.376095 3.627787 2.357451 2.959187 27 C 6.423532 3.626557 2.351142 2.646961 3.573202 28 C 7.602385 4.082314 1.346221 4.033412 4.572800 29 C 7.848039 3.620392 2.355802 4.946215 5.047407 30 C 6.926009 2.346963 3.614025 4.796701 4.630442 31 C 5.593398 1.355755 4.073021 3.684327 3.624070 32 H 7.990434 6.877595 6.529591 4.707145 3.122692 33 H 6.731209 3.350274 4.847958 4.242463 2.133606 34 H 4.078723 4.769511 5.746850 0.978721 3.233341 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213674 10.600532 6.002527 6.791753 37 H 4.426988 8.676874 11.295941 6.500955 7.200581 38 H 6.776863 10.749101 12.581780 7.894611 8.699201 39 H 7.115727 9.692980 9.660295 5.725942 7.413796 40 H 4.911154 7.321458 7.916522 3.567964 5.589993 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886859 4.508634 2.599507 5.991044 6.010127 43 H 7.367731 2.559751 4.514045 5.766747 5.367456 44 H 4.110086 2.312885 6.126610 3.364782 2.072522 45 H 3.472008 3.844033 6.735882 2.718548 2.046182 46 H 4.221926 4.646855 5.538513 2.603281 5.143157 47 H 3.518569 4.379710 6.626969 3.932861 5.938333 48 H 4.645934 3.475780 4.927474 3.337081 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425369 6.386694 0.000000 9 N 9.077152 11.152925 7.617035 0.000000 10 C 1.321581 1.358163 5.705329 9.840555 0.000000 11 C 2.203459 1.321926 5.619694 11.234685 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268896 4.341827 2.936434 9.933076 4.233642 14 C 4.598705 5.838929 2.467103 10.019529 5.690470 15 C 5.704055 6.832742 3.156643 10.327855 6.706622 16 C 4.708186 6.396348 1.304223 8.880048 5.965762 17 C 5.992434 7.999191 2.304994 7.760226 7.312915 18 C 5.202774 7.317330 1.376159 6.856218 6.506602 19 C 8.147462 10.283079 6.471359 1.163318 8.997931 20 C 5.569542 7.799455 2.454855 5.389543 6.791092 21 C 6.456258 8.713637 3.724396 4.831521 7.641280 22 C 7.168999 9.423192 4.867727 3.508992 8.243064 23 C 7.100838 9.303299 5.075133 2.592301 8.073226 24 C 6.302540 8.450119 4.238818 3.509436 7.269153 25 C 5.486497 7.659433 2.858236 4.832346 6.587827 26 C 3.959618 4.231511 4.394710 11.254137 4.543518 27 C 4.289031 4.257688 5.157694 11.404002 4.594868 28 C 5.353847 4.782525 6.512634 12.713151 5.406143 29 C 6.054550 5.257283 7.186386 13.811068 6.099021 30 C 5.826253 5.231698 6.663279 13.696182 6.059636 31 C 4.848682 4.738744 5.331457 12.483467 5.332404 32 H 2.100572 2.150610 6.330398 9.538929 1.081648 33 H 3.230984 2.150300 6.102717 12.178285 3.146632 34 H 3.239361 4.986408 1.873634 8.084749 4.352703 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856158 8.890903 3.348953 7.721971 8.165996 37 H 6.818409 9.037466 4.065943 5.637458 8.033578 38 H 7.989318 10.229619 5.828168 3.489828 9.034564 39 H 6.575431 8.599332 4.881095 3.491046 7.413923 40 H 5.105357 7.156199 2.511319 5.648467 6.174093 41 H 4.074573 4.326780 4.903109 10.588664 4.388502 42 H 6.991903 5.963135 8.262730 14.809053 6.906839 43 H 6.631297 5.922532 7.425801 14.614670 6.844052 44 H 3.262282 3.968155 4.053133 10.891617 4.125010 45 H 2.526141 4.200784 2.744772 9.134471 3.761672 46 H 5.590170 6.851042 2.959531 9.580966 6.574127 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029479 6.810233 4.157808 11.271599 6.880564 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732502 4.781468 3.914705 4.691982 18 C 6.617665 4.331328 4.226764 3.662040 4.345549 19 C 10.276579 8.882834 8.851085 8.889264 9.228545 20 C 7.318156 5.298785 5.225766 4.916220 5.464049 21 C 8.292587 6.322790 6.462319 6.129745 6.764066 22 C 9.163267 7.398766 7.523042 7.323996 7.872313 23 C 9.165357 7.597204 7.555395 7.514812 7.903343 24 C 8.293578 6.771884 6.533122 6.569728 6.831550 25 C 7.327779 5.581748 5.284434 5.209910 5.523926 26 C 3.187210 2.502791 1.520213 2.534748 3.001528 27 C 3.555855 3.558565 2.529320 3.631781 3.688249 28 C 4.184577 4.691411 3.804238 4.784252 4.697961 29 C 4.495115 5.048623 4.346950 5.135721 5.138530 30 C 4.203076 4.366668 3.844396 4.425732 4.666688 31 C 3.554318 3.092159 2.557096 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551897 33 H 1.080665 2.847930 3.525236 4.801866 5.820936 34 H 4.360274 2.662464 1.921359 2.473355 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080587 5.685863 5.840306 4.953290 5.697774 37 H 8.532660 6.468045 6.753795 6.299238 7.052737 38 H 9.994887 8.253506 8.483004 8.258007 8.858137 39 H 8.549767 7.241477 6.880629 7.045291 7.165098 40 H 6.793967 5.116299 4.578755 4.582250 4.736424 41 H 3.860269 3.802171 2.722792 3.875182 3.838266 42 H 5.319202 6.093754 5.431267 6.189509 6.109923 43 H 4.867437 5.049419 4.694512 5.099547 5.380122 44 H 2.728888 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217455 5.715872 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420478 7.309296 28 C 6.129235 8.515844 7.875813 11.752683 8.693910 29 C 6.577102 8.976993 8.524247 12.810472 9.495459 30 C 5.864675 8.201586 7.933835 12.642360 9.045035 31 C 4.513856 6.829841 6.574511 11.406908 7.713146 32 H 6.755928 7.922120 7.025834 8.792074 7.098701 33 H 5.677229 7.564804 7.155648 11.189733 8.006912 34 H 2.414118 4.133192 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862469 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110838 6.237091 9.648546 6.840816 42 H 7.644917 10.048518 9.604234 13.825683 10.568112 43 H 6.509879 8.765169 8.638857 13.542564 9.826034 44 H 3.360270 5.081038 4.953762 9.799818 6.063670 45 H 2.558332 3.871798 3.485468 8.044571 4.414994 46 H 2.756293 4.798088 4.169254 8.518661 5.050780 47 H 2.703064 4.532838 4.421248 9.433386 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968316 9.000096 8.949856 7.850091 6.650121 27 C 8.627752 9.521522 9.269804 8.058639 6.990211 28 C 10.014051 10.905865 10.628789 9.396879 8.355504 29 C 10.780570 11.773512 11.623185 10.445103 9.320357 30 C 10.267466 11.363727 11.377371 10.291976 9.074167 31 C 8.911807 10.034682 10.111073 9.076994 7.824281 32 H 7.857758 8.289002 8.012318 7.262528 6.775614 33 H 9.011313 9.968470 10.027297 9.136159 8.088019 34 H 5.030851 5.921354 5.768619 4.661695 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261491 5.278810 5.290275 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175353 8.952803 8.569355 7.307112 6.342392 42 H 11.859160 12.839657 12.659856 11.461980 10.360769 43 H 11.003044 12.152180 12.248667 11.208363 9.956997 44 H 7.009274 8.164468 8.485028 7.726635 6.497987 45 H 5.333813 6.431471 6.739754 6.042065 4.861272 46 H 6.415248 7.394214 7.256326 6.089869 4.862521 47 H 6.811410 7.960729 8.092713 7.110431 5.798614 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510034 5.415694 6.192598 6.978566 7.052518 33 H 3.027603 3.504096 3.871760 3.856792 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101704 36 H 7.271858 8.290301 9.587220 10.018905 9.199185 37 H 8.272502 9.073955 10.447291 11.099693 10.461636 38 H 9.975711 10.540553 11.925866 12.764767 12.310680 39 H 8.076081 8.098265 9.380646 10.521393 10.511076 40 H 5.840839 6.068437 7.411620 8.423084 8.265744 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958906 4.029716 45 H 3.453155 4.465322 5.684106 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491668 5.258170 47 H 4.009353 4.749059 5.679861 6.002817 5.434001 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367513 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980530 4.932079 0.000000 35 H 2.821924 7.100082 4.716076 3.479358 0.000000 36 H 7.828974 8.726823 8.489365 5.173016 5.219205 37 H 9.082143 8.318464 9.186211 5.559778 6.815246 38 H 10.966872 9.037738 10.804998 6.943635 8.936748 39 H 9.374894 7.315599 9.416681 4.961796 8.060793 40 H 7.074124 6.428908 7.512074 2.703584 5.604223 41 H 3.371227 5.059702 4.087944 3.175957 4.531262 42 H 3.392060 7.736271 4.618906 6.934167 6.071241 43 H 2.137743 7.857260 3.943006 6.552919 4.572523 44 H 2.796421 5.163136 2.685932 3.641472 2.566122 45 H 4.096027 4.612437 3.793749 2.552435 3.055009 46 H 4.260371 7.308496 6.156624 2.616858 3.063773 47 H 4.433686 8.528815 6.746335 3.864069 2.517577 48 H 3.080085 7.765531 5.621139 3.718297 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304075 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992854 7.244899 5.378722 42 H 11.087038 12.184219 13.835384 11.496066 9.443885 43 H 9.714277 11.113978 13.068405 11.479267 9.188699 44 H 5.967047 7.011937 8.965514 8.253123 6.074410 45 H 4.770644 5.427628 7.243603 6.626999 4.574450 46 H 5.814310 6.861338 8.425341 6.309382 3.968379 47 H 5.432833 7.012117 8.900825 7.515788 5.117379 48 H 6.732154 8.111852 9.907824 8.018693 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955475 4.508711 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523947 6.455651 6.093239 4.759040 4.400000 47 H 4.917065 6.926138 6.014924 4.912514 4.844432 48 H 3.562903 5.188875 4.586887 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970062859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426028557 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000013 -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 1636. Iteration 1 A*A^-1 deviation from orthogonality is 4.16D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2199 1151. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000158 -0.000003062 -0.000001828 2 9 -0.000000514 -0.000001539 -0.000000986 3 9 0.000002190 0.000002694 0.000001285 4 8 0.000000641 0.000000881 0.000000187 5 7 -0.000002283 0.000000755 0.000000739 6 7 -0.000001993 0.000001252 0.000001380 7 7 -0.000002775 0.000001983 0.000001884 8 7 0.000000395 -0.000000949 -0.000000702 9 7 0.000000025 0.000001910 0.000001122 10 6 -0.000002757 0.000002521 0.000002012 11 6 -0.000002276 0.000001279 0.000001363 12 6 -0.000001453 -0.000000525 -0.000000000 13 6 0.000000201 -0.000000096 -0.000000104 14 6 0.000000745 -0.000001324 -0.000000942 15 6 0.000002295 -0.000001028 -0.000001073 16 6 0.000000287 -0.000001657 -0.000001213 17 6 -0.000000448 -0.000002548 -0.000001655 18 6 -0.000000041 -0.000001408 -0.000000746 19 6 0.000000280 0.000001236 0.000000986 20 6 0.000000014 -0.000000716 -0.000000392 21 6 -0.000000732 -0.000001082 -0.000000678 22 6 -0.000000641 -0.000000483 -0.000000169 23 6 -0.000000094 0.000000690 0.000000393 24 6 0.000000777 0.000001041 0.000000460 25 6 0.000000738 0.000000356 0.000000086 26 6 0.000000558 0.000000203 0.000000115 27 6 0.000001316 0.000001273 0.000000516 28 6 0.000001300 0.000001690 0.000000865 29 6 0.000001190 0.000000916 0.000000365 30 6 0.000000559 -0.000000182 -0.000000229 31 6 0.000000045 -0.000000398 -0.000000384 32 1 -0.000003028 0.000003029 0.000002498 33 1 -0.000002299 0.000000735 0.000000925 34 1 0.000000568 0.000000374 0.000000287 35 1 0.000000340 -0.000001974 -0.000001328 36 1 -0.000000645 -0.000003189 -0.000001918 37 1 -0.000001302 -0.000001933 -0.000000994 38 1 -0.000001238 -0.000000762 -0.000000235 39 1 0.000001367 0.000001865 0.000000962 40 1 0.000001315 0.000000689 0.000000154 41 1 0.000001464 0.000001870 0.000000944 42 1 0.000001373 0.000001221 0.000000552 43 1 0.000000162 -0.000000755 -0.000000503 44 1 -0.000001836 -0.000001016 -0.000000321 45 1 -0.000001697 -0.000000587 -0.000000008 46 1 0.000002730 -0.000000414 -0.000000794 47 1 0.000002728 -0.000001921 -0.000001762 48 1 0.000002609 -0.000000914 -0.000001114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003189 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000054 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= -1.36D-11 DEPred=-1.13D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-4.23206513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976484D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 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 0.000023 0.000004 NO Predicted change in Energy=-1.313456D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995617 7.983398 6.705352 2 9 0 -2.015820 10.796382 2.824368 3 9 0 2.461929 9.478508 0.052756 4 8 0 1.049064 8.394231 4.505523 5 7 0 1.083577 11.158345 5.096594 6 7 0 2.107081 10.873412 5.928104 7 7 0 2.704407 12.485619 4.456990 8 7 0 -0.529294 7.361542 6.476197 9 7 0 3.815239 4.266415 11.913515 10 6 0 3.051364 11.696204 5.506300 11 6 0 1.457764 12.111907 4.225240 12 6 0 -0.144641 10.403711 5.144059 13 6 0 -0.084433 9.167515 4.203927 14 6 0 -1.387739 8.321463 4.371864 15 6 0 -1.376292 7.099201 3.446652 16 6 0 -1.519538 7.873709 5.799365 17 6 0 -2.201483 7.296360 8.061295 18 6 0 -0.888086 7.035864 7.764226 19 6 0 3.016496 4.738405 11.211702 20 6 0 0.111992 6.451372 8.664040 21 6 0 -0.089767 6.418193 10.052231 22 6 0 0.857435 5.854177 10.892031 23 6 0 2.034936 5.317644 10.349718 24 6 0 2.252399 5.352652 8.964997 25 6 0 1.295643 5.915965 8.134337 26 6 0 0.061842 9.644871 2.768036 27 6 0 1.202562 9.324518 2.032187 28 6 0 1.349025 9.801983 0.737679 29 6 0 0.392161 10.601100 0.127940 30 6 0 -0.751288 10.927086 0.851525 31 6 0 -0.895470 10.448474 2.144774 32 1 0 4.023669 11.731617 5.978879 33 1 0 0.798708 12.498516 3.461031 34 1 0 0.851651 7.943406 5.351503 35 1 0 -2.242821 8.955941 4.124738 36 1 0 -2.739594 7.103877 8.978930 37 1 0 -0.985764 6.852634 10.484254 38 1 0 0.697634 5.833827 11.965118 39 1 0 3.164648 4.936611 8.549743 40 1 0 1.455225 5.938298 7.061678 41 1 0 1.971931 8.707475 2.479595 42 1 0 0.541111 10.957484 -0.885608 43 1 0 -1.532111 11.548534 0.425908 44 1 0 -0.974368 11.057401 4.872958 45 1 0 -0.277736 10.078343 6.177005 46 1 0 -0.497665 6.482880 3.650291 47 1 0 -2.273072 6.493703 3.600654 48 1 0 -1.346252 7.412241 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892332 0.000000 3 F 8.733682 5.428523 0.000000 4 O 4.622497 4.241477 4.795725 0.000000 5 N 5.413707 3.860089 5.491995 2.826815 0.000000 6 N 5.915558 5.161146 6.049082 3.047865 1.349132 7 N 7.603644 5.272525 5.338426 4.413839 2.190396 8 N 2.553814 5.229124 7.395239 2.727859 4.349756 9 N 9.344982 12.619600 13.025935 8.920142 10.071300 10 C 7.196433 5.803343 5.916650 3.989209 2.080706 11 C 6.559584 3.969739 5.035152 3.750561 1.344824 12 C 4.052606 3.006071 5.794098 2.422947 1.442306 13 C 4.016746 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985707 5.900287 2.441551 3.831519 15 C 3.744749 3.803338 5.649033 2.946296 5.024929 16 C 1.735412 4.199871 7.172933 2.922787 4.249580 17 C 1.715008 6.301589 9.520813 4.941142 5.873330 18 C 2.541795 6.309950 8.755334 4.027015 5.291367 19 C 8.184294 11.505244 12.136646 7.887248 9.074489 20 C 3.980050 7.583433 9.425496 4.684663 5.985503 21 C 4.700578 8.667192 10.764116 5.997302 6.957307 22 C 6.075185 9.887778 11.541233 6.875760 7.859544 23 C 6.759742 10.151654 11.114070 6.677720 7.912913 24 C 6.290349 9.249822 9.823168 5.530472 7.073666 25 C 4.973046 7.935995 8.908641 4.401237 6.062624 26 C 5.254618 2.376096 3.627787 2.357450 2.959177 27 C 6.423533 3.626557 2.351142 2.646958 3.573187 28 C 7.602387 4.082313 1.346221 4.033409 4.572780 29 C 7.848041 3.620391 2.355802 4.946214 5.047386 30 C 6.926009 2.346963 3.614024 4.796700 4.630423 31 C 5.593397 1.355755 4.073021 3.684327 3.624057 32 H 7.990450 6.877575 6.529508 4.707144 3.122693 33 H 6.731182 3.350249 4.847999 4.242500 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233357 35 H 2.858690 2.264887 6.244100 3.361105 4.106095 36 H 2.451175 7.213672 10.600533 6.002525 6.791751 37 H 4.426989 8.676866 11.295926 6.500943 7.200569 38 H 6.776865 10.749097 12.581765 7.894601 8.699199 39 H 7.115726 9.692991 9.660302 5.725953 7.413843 40 H 4.911151 7.321470 7.916535 3.567982 5.590042 41 H 6.561848 4.514926 2.593094 2.248153 3.693863 42 H 8.886862 4.508634 2.599507 5.991042 6.010104 43 H 7.367732 2.559750 4.514045 5.766746 5.367437 44 H 4.110062 2.312893 6.126613 3.364782 2.072520 45 H 3.472006 3.844046 6.735873 2.718544 2.046184 46 H 4.221933 4.646853 5.538523 2.603278 5.143160 47 H 3.518581 4.379708 6.626981 3.932859 5.938334 48 H 4.645940 3.475777 4.927487 3.337078 5.216348 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425394 6.386720 0.000000 9 N 9.077189 11.152983 7.617034 0.000000 10 C 1.321581 1.358163 5.705358 9.840614 0.000000 11 C 2.203459 1.321926 5.619713 11.234723 2.086501 12 C 2.430145 3.594924 3.343253 9.958544 3.466441 13 C 3.268885 4.341830 2.936435 9.933075 4.233636 14 C 4.598706 5.838929 2.467103 10.019526 5.690471 15 C 5.704048 6.832743 3.156639 10.327848 6.706618 16 C 4.708201 6.396358 1.304223 8.880047 5.965778 17 C 5.992456 7.999199 2.304994 7.760226 7.312936 18 C 5.202802 7.317352 1.376159 6.856218 6.506633 19 C 8.147499 10.283134 6.471358 1.163318 8.997988 20 C 5.569575 7.799489 2.454855 5.389542 6.791134 21 C 6.456279 8.713656 3.724394 4.831521 7.641309 22 C 7.169024 9.423220 4.867726 3.508992 8.243100 23 C 7.100875 9.303349 5.075132 2.592301 8.073280 24 C 6.302588 8.450187 4.238818 3.509436 7.269221 25 C 5.486545 7.659494 2.858237 4.832346 6.587891 26 C 3.959589 4.231497 4.394712 11.254135 4.543490 27 C 4.288986 4.257671 5.157695 11.403996 4.594826 28 C 5.353795 4.782493 6.512635 12.713144 5.406087 29 C 6.054504 5.257240 7.186389 13.811064 6.098965 30 C 5.826218 5.231656 6.663282 13.696180 6.059590 31 C 4.848657 4.738715 5.331459 12.483467 5.332372 32 H 2.100572 2.150609 6.330431 9.539003 1.081648 33 H 3.230984 2.150299 6.102731 12.178318 3.146631 34 H 3.239368 4.986437 1.873637 8.084747 4.352722 35 H 5.084337 6.086386 3.317777 10.925054 6.119327 36 H 6.856179 8.890907 3.348953 7.721970 8.166017 37 H 6.818419 9.037466 4.065940 5.637459 8.033592 38 H 7.989336 10.229636 5.828166 3.489829 9.034592 39 H 6.575488 8.599417 4.881096 3.491045 7.414005 40 H 5.105414 7.156275 2.511320 5.648468 6.174167 41 H 4.074527 4.326776 4.903110 10.588656 4.388465 42 H 6.991853 5.963086 8.262732 14.809047 6.906777 43 H 6.631265 5.922486 7.425803 14.614669 6.844007 44 H 3.262287 3.968151 4.053127 10.891614 4.125010 45 H 2.526151 4.200786 2.744778 9.134468 3.761679 46 H 5.590162 6.851052 2.959526 9.580957 6.574126 47 H 6.616995 7.836559 3.473133 10.541916 7.684213 48 H 6.029464 6.810228 4.157804 11.271591 6.880550 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323894 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810790 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953079 2.505770 1.501871 2.481056 17 C 7.162045 4.732493 4.781465 3.914705 4.691986 18 C 6.617676 4.331325 4.226762 3.662040 4.345549 19 C 10.276615 8.882835 8.851083 8.889262 9.228539 20 C 7.318176 5.298784 5.225765 4.916219 5.464046 21 C 8.292590 6.322778 6.462311 6.129743 6.764066 22 C 9.163278 7.398756 7.523035 7.323994 7.872311 23 C 9.165389 7.597205 7.555394 7.514811 7.903337 24 C 8.293628 6.771895 6.533127 6.569727 6.831541 25 C 7.327825 5.581760 5.284440 5.209910 5.523918 26 C 3.187210 2.502790 1.520213 2.534750 3.001530 27 C 3.555860 3.558561 2.529320 3.631785 3.688256 28 C 4.184573 4.691406 3.804238 4.784257 4.697969 29 C 4.495099 5.048620 4.346950 5.135725 5.138538 30 C 4.203054 4.366668 3.844397 4.425734 4.666693 31 C 3.554301 3.092160 2.557097 3.118723 3.625424 32 H 3.131093 4.453659 5.157672 6.595073 7.551889 33 H 1.080665 2.847929 3.525252 4.801868 5.820948 34 H 4.360302 2.662467 1.921360 2.473356 3.050388 35 H 4.864622 2.745435 2.170178 1.093068 2.158276 36 H 8.080578 5.685852 5.840302 4.953290 5.697781 37 H 8.532645 6.468022 6.753782 6.299234 7.052740 38 H 9.994888 8.253491 8.482994 8.258004 8.858137 39 H 8.549833 7.241496 6.880639 7.045291 7.165087 40 H 6.794029 5.116322 4.578769 4.582251 4.736412 41 H 3.860285 3.802165 2.722791 3.875186 3.838273 42 H 5.319183 6.093751 5.431267 6.189514 6.109932 43 H 4.867409 5.049420 4.694513 5.099549 5.380124 44 H 2.728880 1.090528 2.193457 2.811996 4.226492 45 H 3.310095 1.091126 2.181745 2.752684 4.187712 46 H 5.986670 4.210568 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233667 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032219 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942847 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850550 6.217454 5.715872 10.202885 6.705506 27 C 4.868912 7.214644 6.516518 10.420473 7.309294 28 C 6.129238 8.515844 7.875813 11.752677 8.693908 29 C 6.577106 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201586 7.933836 12.642358 9.045035 31 C 4.513858 6.829840 6.574511 11.406907 7.713147 32 H 6.755947 7.922151 7.025873 8.792147 7.098753 33 H 5.677228 7.564787 7.155650 11.189763 8.006924 34 H 2.414120 4.133191 3.109912 7.021433 3.707582 35 H 2.121024 4.272282 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824488 2.746925 2.727942 4.584455 2.163159 38 H 6.862468 5.077767 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766757 4.026795 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648539 6.840814 42 H 7.644921 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765169 8.638858 13.542564 9.826035 44 H 3.360258 5.081016 4.953749 9.799814 6.063660 45 H 2.558338 3.871793 3.485466 8.044567 4.414991 46 H 2.756293 4.798094 4.169254 8.518653 5.050777 47 H 2.703065 4.532846 4.421250 9.433379 5.597159 48 H 3.435157 5.726939 5.397136 10.189863 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968308 9.000090 8.949854 7.850095 6.650127 27 C 8.627743 9.521513 9.269801 8.058643 6.990216 28 C 10.014042 10.905855 10.628784 9.396881 8.355509 29 C 10.780562 11.773504 11.623182 10.445107 9.320363 30 C 10.267460 11.363721 11.377370 10.291981 9.074173 31 C 8.911801 10.034677 10.111073 9.076999 7.824288 32 H 7.857801 8.289053 8.012387 7.262609 6.775687 33 H 9.011306 9.968473 10.027322 9.136204 8.088060 34 H 5.030844 5.921348 5.768617 4.661699 3.471572 35 H 6.797866 8.064042 8.383722 7.524547 6.151347 36 H 2.940021 4.261493 5.278809 5.290272 4.290409 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175343 8.952792 8.569350 7.307115 6.342397 42 H 11.859153 12.839649 12.659853 11.461983 10.360774 43 H 11.003039 12.152175 12.248666 11.208368 9.957003 44 H 7.009254 8.164451 8.485023 7.726639 6.497992 45 H 5.333799 6.431458 6.739751 6.042072 4.861282 46 H 6.415248 7.394211 7.256319 6.089858 4.862511 47 H 6.811414 7.960731 8.092707 7.110419 5.798602 48 H 7.818390 8.910807 8.889411 7.764956 6.488747 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382791 2.726834 2.397688 1.386489 32 H 5.510000 5.415639 6.192527 6.978496 7.052464 33 H 3.027624 3.504134 3.871794 3.856808 3.417806 34 H 3.192660 3.612265 4.998905 5.878782 5.632190 35 H 2.761655 4.047874 5.008923 5.062023 4.101708 36 H 7.271856 8.290300 9.587220 10.018906 9.199185 37 H 8.272489 9.073941 10.447277 11.099680 10.461625 38 H 9.975700 10.540540 11.925852 12.764756 12.310671 39 H 8.076091 8.098274 9.380654 10.521401 10.511085 40 H 5.840852 6.068451 7.411632 8.423096 8.265755 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906604 4.958912 4.029723 45 H 3.453155 4.465316 5.684100 6.108455 5.413442 46 H 3.330106 3.685639 4.786441 5.491674 5.258173 47 H 4.009356 4.749067 5.679870 6.002826 5.434007 48 H 2.665144 3.207548 3.967101 4.283931 3.886534 31 32 33 34 35 31 C 0.000000 32 H 6.367476 0.000000 33 H 2.967397 4.162700 0.000000 34 H 4.428420 4.980546 4.932110 0.000000 35 H 2.821926 7.100079 4.716063 3.479359 0.000000 36 H 7.828972 8.726856 8.489342 5.173015 5.219205 37 H 9.082133 8.318491 9.186184 5.559767 6.815243 38 H 10.966864 9.037781 10.804989 6.943627 8.936746 39 H 9.374904 7.315693 9.416744 4.961805 8.060794 40 H 7.074136 6.428989 7.512132 2.703601 5.604225 41 H 3.371227 5.059650 4.087990 3.175953 4.531266 42 H 3.392061 7.736193 4.618918 6.934166 6.071246 43 H 2.137743 7.857207 3.942989 6.552919 4.572526 44 H 2.796427 5.163139 2.685917 3.641471 2.566114 45 H 4.096032 4.612446 3.793743 2.552435 3.055020 46 H 4.260372 7.308490 6.156646 2.616852 3.063772 47 H 4.433688 8.528813 6.746340 3.864066 2.517577 48 H 3.080086 7.765511 5.621152 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324875 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304071 4.963808 4.307660 0.000000 40 H 4.757199 4.302147 4.962720 2.477870 0.000000 41 H 8.186046 8.732866 9.992839 7.244907 5.378736 42 H 11.087039 12.184207 13.835372 11.496074 9.443897 43 H 9.714277 11.113969 13.068397 11.479276 9.188709 44 H 5.967024 7.011906 8.965491 8.253136 6.074424 45 H 4.770637 5.427605 7.243584 6.627013 4.574469 46 H 5.814317 6.861342 8.425340 6.309367 3.968364 47 H 5.432845 7.012128 8.900830 7.515771 5.117358 48 H 6.732160 8.111853 9.907823 8.018682 5.635093 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955480 4.508719 0.000000 45 H 4.539947 7.164070 6.067128 1.773242 0.000000 46 H 3.523955 6.455658 6.093240 4.759034 4.400001 47 H 4.917073 6.926148 6.014928 4.912507 4.844439 48 H 3.562912 5.188885 4.586889 4.420656 4.745252 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327420 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970851574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426816855 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000013 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 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2924 2788. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2355 79. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000280 -0.000002991 -0.000001964 2 9 -0.000000479 -0.000001570 -0.000000808 3 9 0.000002063 0.000002701 0.000001352 4 8 0.000000629 0.000000642 0.000000562 5 7 -0.000001831 0.000000638 0.000000927 6 7 -0.000002467 0.000001585 0.000001378 7 7 -0.000002881 0.000002336 0.000002038 8 7 0.000000498 -0.000000857 -0.000000619 9 7 0.000000148 0.000001866 0.000001233 10 6 -0.000002657 0.000002095 0.000001939 11 6 -0.000002402 0.000001065 0.000001018 12 6 -0.000001399 -0.000000187 0.000000098 13 6 0.000000056 -0.000000209 -0.000000127 14 6 0.000000788 -0.000001223 -0.000001006 15 6 0.000002301 -0.000001217 -0.000001267 16 6 0.000000421 -0.000001589 -0.000001023 17 6 -0.000000281 -0.000002613 -0.000001518 18 6 0.000000040 -0.000001430 -0.000001053 19 6 -0.000000005 0.000001334 0.000000778 20 6 0.000000018 -0.000000719 -0.000000540 21 6 -0.000000685 -0.000001160 -0.000000509 22 6 -0.000000816 -0.000000392 -0.000000118 23 6 0.000000156 0.000000607 0.000000336 24 6 0.000000798 0.000001048 0.000000507 25 6 0.000000742 0.000000404 0.000000108 26 6 0.000000468 0.000000222 -0.000000044 27 6 0.000001057 0.000001329 0.000000690 28 6 0.000001676 0.000001598 0.000000641 29 6 0.000001087 0.000000940 0.000000397 30 6 0.000000381 -0.000000133 -0.000000159 31 6 0.000000301 -0.000000584 -0.000000332 32 1 -0.000002978 0.000003042 0.000002579 33 1 -0.000002269 0.000000710 0.000000899 34 1 0.000000529 0.000000542 0.000000075 35 1 0.000000382 -0.000001949 -0.000001330 36 1 -0.000000778 -0.000003180 -0.000001900 37 1 -0.000001321 -0.000001971 -0.000000990 38 1 -0.000001263 -0.000000783 -0.000000247 39 1 0.000001367 0.000001899 0.000000937 40 1 0.000001332 0.000000674 0.000000216 41 1 0.000001464 0.000001890 0.000000901 42 1 0.000001402 0.000001229 0.000000478 43 1 0.000000187 -0.000000742 -0.000000523 44 1 -0.000001820 -0.000001005 -0.000000257 45 1 -0.000001713 -0.000000697 -0.000000143 46 1 0.000002698 -0.000000398 -0.000000784 47 1 0.000002735 -0.000001878 -0.000001743 48 1 0.000002601 -0.000000919 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003180 RMS 0.000001354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000053 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= -1.91D-11 DEPred=-1.31D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-4.30123085D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976511D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 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-0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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=-1.368256D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983389 6.705346 2 9 0 -2.015821 10.796391 2.824373 3 9 0 2.461905 9.478492 0.052736 4 8 0 1.049063 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107067 10.873409 5.928144 7 7 0 2.704443 12.485585 4.457017 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815247 4.266436 11.913518 10 6 0 3.051368 11.696184 5.506348 11 6 0 1.457803 12.111880 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084435 9.167519 4.203922 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446649 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201484 7.296351 8.061288 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211703 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089775 6.418178 10.052226 22 6 0 0.857428 5.854167 10.892027 23 6 0 2.034942 5.317658 10.349718 24 6 0 2.252416 5.352685 8.964999 25 6 0 1.295658 5.915993 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202550 9.324513 2.032176 28 6 0 1.349007 9.801974 0.737665 29 6 0 0.392143 10.601094 0.127930 30 6 0 -0.751300 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144772 32 1 0 4.023661 11.731596 5.978951 33 1 0 0.798770 12.498482 3.461009 34 1 0 0.851650 7.943414 5.351499 35 1 0 -2.242823 8.955947 4.124738 36 1 0 -2.739598 7.103861 8.978921 37 1 0 -0.985782 6.852600 10.484247 38 1 0 0.697618 5.833800 11.965113 39 1 0 3.164674 4.936663 8.549748 40 1 0 1.455250 5.938341 7.061680 41 1 0 1.971919 8.707467 2.479580 42 1 0 0.541089 10.957475 -0.885620 43 1 0 -1.532123 11.548537 0.425907 44 1 0 -0.974359 11.057414 4.872948 45 1 0 -0.277747 10.078347 6.176998 46 1 0 -0.497671 6.482884 3.650286 47 1 0 -2.273078 6.493710 3.600654 48 1 0 -1.346260 7.412246 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622498 4.241475 4.795728 0.000000 5 N 5.413712 3.860098 5.492015 2.826805 0.000000 6 N 5.915545 5.161155 6.049142 3.047874 1.349132 7 N 7.603649 5.272551 5.338457 4.413817 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349739 9 N 9.344982 12.619597 13.025944 8.920144 10.071277 10 C 7.196423 5.803363 5.916714 3.989204 2.080706 11 C 6.559598 3.969761 5.035151 3.750533 1.344824 12 C 4.052616 3.006065 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900281 2.441551 3.831518 15 C 3.744741 3.803340 5.649022 2.946299 5.024929 16 C 1.735412 4.199870 7.172930 2.922786 4.249574 17 C 1.715008 6.301590 9.520811 4.941144 5.873328 18 C 2.541795 6.309948 8.755334 4.027015 5.291356 19 C 8.184294 11.505241 12.136655 7.887249 9.074465 20 C 3.980050 7.583431 9.425498 4.684663 5.985487 21 C 4.700577 8.667195 10.764126 5.997309 6.957305 22 C 6.075184 9.887780 11.541244 6.875766 7.859537 23 C 6.759742 10.151651 11.114076 6.677721 7.912890 24 C 6.290350 9.249814 9.823166 5.530465 7.073630 25 C 4.973048 7.935987 8.908637 4.401229 6.062588 26 C 5.254619 2.376095 3.627787 2.357451 2.959188 27 C 6.423532 3.626557 2.351142 2.646961 3.573202 28 C 7.602385 4.082314 1.346221 4.033412 4.572800 29 C 7.848039 3.620392 2.355802 4.946216 5.047407 30 C 6.926009 2.346963 3.614025 4.796701 4.630442 31 C 5.593398 1.355755 4.073021 3.684327 3.624071 32 H 7.990433 6.877595 6.529594 4.707146 3.122692 33 H 6.731209 3.350274 4.847957 4.242462 2.133606 34 H 4.078723 4.769511 5.746850 0.978721 3.233341 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213673 10.600532 6.002527 6.791753 37 H 4.426988 8.676874 11.295941 6.500955 7.200581 38 H 6.776863 10.749101 12.581781 7.894611 8.699201 39 H 7.115727 9.692980 9.660295 5.725942 7.413796 40 H 4.911154 7.321458 7.916522 3.567964 5.589993 41 H 6.561847 4.514926 2.593094 2.248156 3.693874 42 H 8.886859 4.508634 2.599507 5.991044 6.010127 43 H 7.367731 2.559751 4.514045 5.766747 5.367456 44 H 4.110086 2.312884 6.126610 3.364782 2.072522 45 H 3.472007 3.844032 6.735882 2.718548 2.046182 46 H 4.221926 4.646855 5.538513 2.603281 5.143157 47 H 3.518569 4.379710 6.626968 3.932861 5.938333 48 H 4.645934 3.475780 4.927473 3.337081 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425369 6.386693 0.000000 9 N 9.077152 11.152924 7.617036 0.000000 10 C 1.321581 1.358163 5.705328 9.840554 0.000000 11 C 2.203459 1.321926 5.619694 11.234685 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268896 4.341827 2.936434 9.933076 4.233642 14 C 4.598705 5.838929 2.467103 10.019529 5.690470 15 C 5.704055 6.832742 3.156643 10.327855 6.706622 16 C 4.708186 6.396348 1.304223 8.880048 5.965762 17 C 5.992434 7.999191 2.304994 7.760226 7.312914 18 C 5.202774 7.317329 1.376159 6.856218 6.506601 19 C 8.147462 10.283079 6.471359 1.163318 8.997930 20 C 5.569541 7.799454 2.454855 5.389543 6.791091 21 C 6.456257 8.713637 3.724396 4.831521 7.641279 22 C 7.168998 9.423192 4.867727 3.508992 8.243063 23 C 7.100838 9.303298 5.075133 2.592301 8.073225 24 C 6.302540 8.450118 4.238818 3.509437 7.269152 25 C 5.486497 7.659432 2.858236 4.832347 6.587826 26 C 3.959619 4.231512 4.394710 11.254138 4.543518 27 C 4.289032 4.257689 5.157694 11.404002 4.594869 28 C 5.353848 4.782526 6.512634 12.713151 5.406144 29 C 6.054552 5.257284 7.186386 13.811069 6.099023 30 C 5.826254 5.231699 6.663279 13.696182 6.059637 31 C 4.848683 4.738744 5.331457 12.483467 5.332405 32 H 2.100572 2.150610 6.330397 9.538928 1.081648 33 H 3.230984 2.150300 6.102717 12.178285 3.146632 34 H 3.239361 4.986408 1.873634 8.084749 4.352703 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856157 8.890903 3.348953 7.721971 8.165995 37 H 6.818409 9.037466 4.065943 5.637458 8.033578 38 H 7.989318 10.229619 5.828168 3.489828 9.034563 39 H 6.575431 8.599331 4.881095 3.491046 7.413923 40 H 5.105357 7.156198 2.511319 5.648468 6.174092 41 H 4.074575 4.326780 4.903109 10.588664 4.388503 42 H 6.991904 5.963136 8.262730 14.809053 6.906840 43 H 6.631297 5.922533 7.425800 14.614670 6.844053 44 H 3.262281 3.968156 4.053133 10.891618 4.125010 45 H 2.526141 4.200784 2.744772 9.134472 3.761672 46 H 5.590171 6.851042 2.959531 9.580966 6.574127 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029480 6.810234 4.157808 11.271599 6.880564 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732502 4.781468 3.914705 4.691982 18 C 6.617665 4.331328 4.226764 3.662040 4.345549 19 C 10.276579 8.882834 8.851085 8.889264 9.228545 20 C 7.318155 5.298785 5.225766 4.916220 5.464049 21 C 8.292587 6.322791 6.462319 6.129745 6.764066 22 C 9.163267 7.398766 7.523042 7.323996 7.872313 23 C 9.165357 7.597204 7.555395 7.514812 7.903343 24 C 8.293577 6.771884 6.533122 6.569728 6.831550 25 C 7.327778 5.581748 5.284434 5.209910 5.523926 26 C 3.187210 2.502791 1.520213 2.534748 3.001528 27 C 3.555854 3.558566 2.529320 3.631781 3.688249 28 C 4.184577 4.691411 3.804238 4.784252 4.697960 29 C 4.495115 5.048623 4.346950 5.135721 5.138530 30 C 4.203076 4.366668 3.844396 4.425731 4.666688 31 C 3.554318 3.092159 2.557096 3.118721 3.625423 32 H 3.131093 4.453658 5.157682 6.595073 7.551897 33 H 1.080665 2.847931 3.525235 4.801866 5.820936 34 H 4.360273 2.662464 1.921359 2.473355 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080587 5.685863 5.840306 4.953290 5.697774 37 H 8.532660 6.468045 6.753795 6.299238 7.052737 38 H 9.994887 8.253506 8.483004 8.258007 8.858137 39 H 8.549766 7.241477 6.880629 7.045291 7.165098 40 H 6.793966 5.116299 4.578755 4.582250 4.736424 41 H 3.860268 3.802171 2.722792 3.875182 3.838265 42 H 5.319202 6.093754 5.431267 6.189509 6.109923 43 H 4.867437 5.049419 4.694512 5.099546 5.380122 44 H 2.728889 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760415 2.481901 3.717278 1.402952 26 C 3.850549 6.217455 5.715872 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420479 7.309296 28 C 6.129235 8.515843 7.875813 11.752683 8.693910 29 C 6.577102 8.976993 8.524247 12.810472 9.495459 30 C 5.864675 8.201586 7.933835 12.642360 9.045035 31 C 4.513856 6.829841 6.574511 11.406908 7.713146 32 H 6.755928 7.922119 7.025833 8.792073 7.098700 33 H 5.677229 7.564804 7.155648 11.189733 8.006912 34 H 2.414118 4.133192 3.109911 7.021435 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862469 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648546 6.840816 42 H 7.644917 10.048517 9.604234 13.825683 10.568112 43 H 6.509879 8.765169 8.638857 13.542564 9.826034 44 H 3.360270 5.081038 4.953762 9.799818 6.063670 45 H 2.558332 3.871798 3.485468 8.044571 4.414994 46 H 2.756293 4.798088 4.169254 8.518661 5.050780 47 H 2.703064 4.532838 4.421248 9.433386 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968316 9.000097 8.949856 7.850091 6.650121 27 C 8.627752 9.521522 9.269804 8.058639 6.990211 28 C 10.014051 10.905865 10.628789 9.396879 8.355504 29 C 10.780570 11.773512 11.623185 10.445103 9.320357 30 C 10.267466 11.363727 11.377371 10.291977 9.074167 31 C 8.911807 10.034682 10.111073 9.076994 7.824281 32 H 7.857757 8.289001 8.012317 7.262527 6.775613 33 H 9.011312 9.968470 10.027296 9.136159 8.088019 34 H 5.030851 5.921354 5.768619 4.661695 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261491 5.278810 5.290275 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175353 8.952803 8.569355 7.307113 6.342392 42 H 11.859160 12.839657 12.659856 11.461980 10.360769 43 H 11.003044 12.152180 12.248667 11.208363 9.956997 44 H 7.009274 8.164468 8.485028 7.726635 6.497988 45 H 5.333813 6.431471 6.739754 6.042065 4.861272 46 H 6.415248 7.394214 7.256326 6.089869 4.862521 47 H 6.811410 7.960729 8.092713 7.110431 5.798614 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510035 5.415695 6.192600 6.978568 7.052519 33 H 3.027602 3.504095 3.871759 3.856792 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101704 36 H 7.271858 8.290301 9.587220 10.018905 9.199185 37 H 8.272502 9.073955 10.447292 11.099693 10.461636 38 H 9.975711 10.540553 11.925866 12.764767 12.310680 39 H 8.076082 8.098265 9.380646 10.521393 10.511076 40 H 5.840839 6.068437 7.411620 8.423084 8.265744 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958906 4.029716 45 H 3.453155 4.465322 5.684106 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491668 5.258171 47 H 4.009353 4.749059 5.679861 6.002817 5.434001 48 H 2.665142 3.207540 3.967090 4.283921 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367514 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980530 4.932078 0.000000 35 H 2.821924 7.100082 4.716076 3.479358 0.000000 36 H 7.828973 8.726822 8.489365 5.173016 5.219205 37 H 9.082144 8.318462 9.186211 5.559778 6.815246 38 H 10.966872 9.037737 10.804998 6.943635 8.936748 39 H 9.374894 7.315598 9.416680 4.961797 8.060793 40 H 7.074124 6.428907 7.512073 2.703584 5.604223 41 H 3.371227 5.059704 4.087943 3.175957 4.531262 42 H 3.392060 7.736273 4.618905 6.934167 6.071241 43 H 2.137743 7.857261 3.943006 6.552919 4.572523 44 H 2.796421 5.163136 2.685933 3.641472 2.566122 45 H 4.096027 4.612436 3.793750 2.552435 3.055009 46 H 4.260371 7.308496 6.156623 2.616858 3.063773 47 H 4.433686 8.528815 6.746335 3.864069 2.517577 48 H 3.080085 7.765531 5.621139 3.718297 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304076 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992854 7.244899 5.378722 42 H 11.087037 12.184219 13.835385 11.496066 9.443885 43 H 9.714277 11.113978 13.068406 11.479267 9.188699 44 H 5.967047 7.011937 8.965514 8.253123 6.074410 45 H 4.770644 5.427628 7.243603 6.626999 4.574450 46 H 5.814309 6.861338 8.425341 6.309382 3.968380 47 H 5.432833 7.012117 8.900825 7.515789 5.117379 48 H 6.732154 8.111852 9.907824 8.018693 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955475 4.508711 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523947 6.455651 6.093239 4.759040 4.400000 47 H 4.917065 6.926138 6.014924 4.912514 4.844432 48 H 3.562903 5.188875 4.586887 4.420660 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969923875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425889581 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000014 -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 3.33D-15 for 630. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2209 1091. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 630. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2429 95. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000203 -0.000003049 -0.000001859 2 9 -0.000000498 -0.000001537 -0.000001001 3 9 0.000002212 0.000002687 0.000001264 4 8 0.000000608 0.000000896 0.000000187 5 7 -0.000002133 0.000000851 0.000000709 6 7 -0.000002048 0.000001291 0.000001295 7 7 -0.000002807 0.000002113 0.000001681 8 7 0.000000300 -0.000000931 -0.000000673 9 7 0.000000054 0.000001892 0.000001147 10 6 -0.000002798 0.000002330 0.000002251 11 6 -0.000002428 0.000001157 0.000001420 12 6 -0.000001411 -0.000000506 0.000000012 13 6 0.000000206 -0.000000072 -0.000000139 14 6 0.000000735 -0.000001317 -0.000000937 15 6 0.000002303 -0.000001013 -0.000001066 16 6 0.000000374 -0.000001694 -0.000001186 17 6 -0.000000434 -0.000002559 -0.000001630 18 6 0.000000043 -0.000001406 -0.000000823 19 6 0.000000151 0.000001316 0.000000871 20 6 0.000000005 -0.000000716 -0.000000401 21 6 -0.000000727 -0.000001085 -0.000000676 22 6 -0.000000554 -0.000000528 -0.000000187 23 6 -0.000000054 0.000000665 0.000000446 24 6 0.000000760 0.000001046 0.000000527 25 6 0.000000743 0.000000351 0.000000094 26 6 0.000000566 0.000000204 0.000000112 27 6 0.000001273 0.000001281 0.000000551 28 6 0.000001290 0.000001677 0.000000897 29 6 0.000001199 0.000000925 0.000000332 30 6 0.000000534 -0.000000174 -0.000000209 31 6 0.000000075 -0.000000433 -0.000000347 32 1 -0.000002975 0.000003058 0.000002504 33 1 -0.000002249 0.000000729 0.000000946 34 1 0.000000585 0.000000369 0.000000284 35 1 0.000000342 -0.000001986 -0.000001326 36 1 -0.000000660 -0.000003197 -0.000001895 37 1 -0.000001318 -0.000001933 -0.000000993 38 1 -0.000001251 -0.000000762 -0.000000254 39 1 0.000001355 0.000001880 0.000000959 40 1 0.000001314 0.000000698 0.000000158 41 1 0.000001463 0.000001873 0.000000934 42 1 0.000001373 0.000001221 0.000000547 43 1 0.000000159 -0.000000751 -0.000000509 44 1 -0.000001832 -0.000001025 -0.000000317 45 1 -0.000001699 -0.000000572 -0.000000030 46 1 0.000002723 -0.000000412 -0.000000798 47 1 0.000002723 -0.000001929 -0.000001764 48 1 0.000002608 -0.000000920 -0.000001110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003197 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000049 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= 3.50D-11 DEPred=-1.37D-11 R=-2.56D+00 Trust test=-2.56D+00 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.99397860D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976483D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 -0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 -0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 -0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 -0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 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2.11957 -0.00000 0.00000 0.00000 0.00000 2.11957 A78 2.08230 0.00000 0.00000 0.00000 0.00000 2.08230 A79 2.11936 -0.00000 0.00000 0.00000 0.00000 2.11936 A80 2.08153 -0.00000 0.00000 -0.00000 -0.00000 2.08153 A81 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A82 2.05433 -0.00000 0.00000 -0.00000 -0.00000 2.05433 A83 2.14549 -0.00000 0.00000 -0.00000 -0.00000 2.14549 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D2 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D3 0.00750 -0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 -0.00000 0.00000 0.00000 0.00000 -3.10973 D5 1.28137 0.00000 0.00000 0.00000 0.00000 1.28137 D6 -0.82922 0.00000 0.00000 0.00000 0.00000 -0.82922 D7 -2.93627 -0.00000 0.00000 0.00000 0.00000 -2.93627 D8 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D9 3.06121 0.00000 0.00000 -0.00000 -0.00000 3.06120 D10 -0.01017 0.00000 0.00000 0.00000 0.00000 -0.01017 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D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.747047D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983395 6.705351 2 9 0 -2.015820 10.796385 2.824369 3 9 0 2.461923 9.478502 0.052752 4 8 0 1.049063 8.394232 4.505523 5 7 0 1.083580 11.158344 5.096595 6 7 0 2.107078 10.873412 5.928113 7 7 0 2.704416 12.485611 4.456995 8 7 0 -0.529294 7.361545 6.476197 9 7 0 3.815241 4.266420 11.913516 10 6 0 3.051366 11.696200 5.506310 11 6 0 1.457773 12.111900 4.225239 12 6 0 -0.144641 10.403713 5.144058 13 6 0 -0.084434 9.167516 4.203926 14 6 0 -1.387740 8.321466 4.371864 15 6 0 -1.376294 7.099204 3.446652 16 6 0 -1.519538 7.873710 5.799365 17 6 0 -2.201483 7.296357 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016497 4.738409 11.211702 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089770 6.418187 10.052230 22 6 0 0.857432 5.854172 10.892030 23 6 0 2.034938 5.317647 10.349718 24 6 0 2.252404 5.352662 8.964997 25 6 0 1.295647 5.915974 8.134337 26 6 0 0.061841 9.644871 2.768035 27 6 0 1.202559 9.324516 2.032185 28 6 0 1.349021 9.801979 0.737676 29 6 0 0.392157 10.601097 0.127937 30 6 0 -0.751290 10.927086 0.851524 31 6 0 -0.895471 10.448475 2.144773 32 1 0 4.023668 11.731613 5.978895 33 1 0 0.798723 12.498508 3.461025 34 1 0 0.851651 7.943409 5.351502 35 1 0 -2.242822 8.955943 4.124739 36 1 0 -2.739596 7.103872 8.978927 37 1 0 -0.985770 6.852622 10.484252 38 1 0 0.697628 5.833816 11.965116 39 1 0 3.164656 4.936628 8.549745 40 1 0 1.455233 5.938312 7.061679 41 1 0 1.971928 8.707472 2.479592 42 1 0 0.541107 10.957481 -0.885611 43 1 0 -1.532113 11.548535 0.425907 44 1 0 -0.974366 11.057404 4.872956 45 1 0 -0.277738 10.078345 6.177004 46 1 0 -0.497667 6.482882 3.650290 47 1 0 -2.273074 6.493705 3.600655 48 1 0 -1.346255 7.412243 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622497 4.241477 4.795725 0.000000 5 N 5.413710 3.860092 5.492000 2.826813 0.000000 6 N 5.915557 5.161148 6.049096 3.047867 1.349132 7 N 7.603646 5.272530 5.338433 4.413833 2.190396 8 N 2.553814 5.229124 7.395238 2.727859 4.349752 9 N 9.344982 12.619600 13.025936 8.920142 10.071295 10 C 7.196432 5.803348 5.916665 3.989208 2.080706 11 C 6.559589 3.969744 5.035152 3.750554 1.344824 12 C 4.052610 3.006070 5.794100 2.422946 1.442306 13 C 4.016748 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744746 3.803338 5.649030 2.946297 5.024929 16 C 1.735412 4.199872 7.172932 2.922787 4.249579 17 C 1.715008 6.301591 9.520812 4.941143 5.873331 18 C 2.541795 6.309951 8.755333 4.027015 5.291366 19 C 8.184294 11.505244 12.136647 7.887248 9.074484 20 C 3.980050 7.583434 9.425495 4.684663 5.985500 21 C 4.700578 8.667195 10.764118 5.997304 6.957309 22 C 6.075185 9.887780 11.541235 6.875762 7.859544 23 C 6.759742 10.151654 11.114070 6.677720 7.912908 24 C 6.290349 9.249820 9.823165 5.530470 7.073657 25 C 4.973047 7.935994 8.908638 4.401235 6.062614 26 C 5.254619 2.376096 3.627787 2.357450 2.959179 27 C 6.423533 3.626557 2.351142 2.646958 3.573191 28 C 7.602387 4.082313 1.346221 4.033410 4.572785 29 C 7.848042 3.620391 2.355802 4.946214 5.047391 30 C 6.926010 2.346963 3.614024 4.796700 4.630428 31 C 5.593398 1.355755 4.073021 3.684327 3.624060 32 H 7.990448 6.877580 6.529528 4.707144 3.122693 33 H 6.731190 3.350254 4.847989 4.242490 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233354 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213674 10.600532 6.002526 6.791754 37 H 4.426989 8.676871 11.295930 6.500947 7.200576 38 H 6.776864 10.749100 12.581769 7.894604 8.699203 39 H 7.115726 9.692988 9.660298 5.725949 7.413830 40 H 4.911152 7.321467 7.916529 3.567976 5.590028 41 H 6.561847 4.514926 2.593094 2.248153 3.693865 42 H 8.886862 4.508634 2.599507 5.991042 6.010110 43 H 7.367733 2.559750 4.514045 5.766746 5.367442 44 H 4.110069 2.312892 6.126613 3.364782 2.072521 45 H 3.472008 3.844044 6.735875 2.718545 2.046183 46 H 4.221931 4.646853 5.538519 2.603279 5.143160 47 H 3.518577 4.379709 6.626977 3.932860 5.938334 48 H 4.645938 3.475777 4.927483 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425389 6.386714 0.000000 9 N 9.077181 11.152970 7.617035 0.000000 10 C 1.321581 1.358163 5.705352 9.840600 0.000000 11 C 2.203459 1.321926 5.619708 11.234714 2.086501 12 C 2.430144 3.594924 3.343253 9.958544 3.466441 13 C 3.268888 4.341829 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704050 6.832742 3.156640 10.327850 6.706619 16 C 4.708198 6.396356 1.304223 8.880048 5.965774 17 C 5.992453 7.999198 2.304994 7.760226 7.312933 18 C 5.202796 7.317348 1.376159 6.856218 6.506626 19 C 8.147491 10.283122 6.471358 1.163318 8.997975 20 C 5.569568 7.799482 2.454855 5.389542 6.791125 21 C 6.456277 8.713654 3.724395 4.831521 7.641305 22 C 7.169020 9.423216 4.867726 3.508992 8.243094 23 C 7.100867 9.303338 5.075132 2.592301 8.073268 24 C 6.302576 8.450169 4.238818 3.509436 7.269204 25 C 5.486533 7.659478 2.858236 4.832346 6.587874 26 C 3.959596 4.231499 4.394711 11.254136 4.543496 27 C 4.288997 4.257675 5.157695 11.403997 4.594836 28 C 5.353808 4.782500 6.512635 12.713145 5.406100 29 C 6.054515 5.257249 7.186388 13.811064 6.098978 30 C 5.826226 5.231665 6.663281 13.696180 6.059601 31 C 4.848664 4.738721 5.331459 12.483467 5.332379 32 H 2.100572 2.150610 6.330424 9.538987 1.081648 33 H 3.230984 2.150299 6.102727 12.178311 3.146632 34 H 3.239367 4.986430 1.873636 8.084747 4.352718 35 H 5.084337 6.086387 3.317777 10.925054 6.119328 36 H 6.856176 8.890908 3.348953 7.721970 8.166014 37 H 6.818421 9.037470 4.065941 5.637459 8.033593 38 H 7.989335 10.229636 5.828166 3.489829 9.034589 39 H 6.575472 8.599394 4.881095 3.491045 7.413983 40 H 5.105398 7.156253 2.511320 5.648467 6.174146 41 H 4.074538 4.326776 4.903109 10.588657 4.388474 42 H 6.991865 5.963097 8.262732 14.809048 6.906791 43 H 6.631273 5.922496 7.425803 14.614669 6.844018 44 H 3.262285 3.968152 4.053128 10.891615 4.125010 45 H 2.526149 4.200786 2.744777 9.134469 3.761677 46 H 5.590165 6.851049 2.959528 9.580960 6.574126 47 H 6.616995 7.836559 3.473134 10.541918 7.684213 48 H 6.029468 6.810229 4.157805 11.271593 6.880553 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741923 2.545060 1.562886 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953080 2.505770 1.501871 2.481056 17 C 7.162048 4.732497 4.781466 3.914705 4.691985 18 C 6.617674 4.331326 4.226763 3.662040 4.345549 19 C 10.276607 8.882835 8.851084 8.889262 9.228541 20 C 7.318172 5.298785 5.225766 4.916219 5.464047 21 C 8.292592 6.322783 6.462314 6.129744 6.764066 22 C 9.163278 7.398760 7.523037 7.323995 7.872311 23 C 9.165382 7.597205 7.555395 7.514811 7.903339 24 C 8.293614 6.771892 6.533125 6.569727 6.831544 25 C 7.327812 5.581756 5.284438 5.209910 5.523920 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555859 3.558562 2.529320 3.631784 3.688254 28 C 4.184574 4.691408 3.804238 4.784255 4.697967 29 C 4.495102 5.048621 4.346950 5.135724 5.138535 30 C 4.203059 4.366668 3.844397 4.425734 4.666691 31 C 3.554305 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157675 6.595073 7.551891 33 H 1.080665 2.847929 3.525248 4.801867 5.820944 34 H 4.360295 2.662466 1.921360 2.473356 3.050389 35 H 4.864624 2.745435 2.170178 1.093068 2.158276 36 H 8.080582 5.685857 5.840304 4.953290 5.697779 37 H 8.532652 6.468031 6.753787 6.299236 7.052739 38 H 9.994891 8.253497 8.482998 8.258005 8.858137 39 H 8.549815 7.241489 6.880636 7.045291 7.165090 40 H 6.794011 5.116314 4.578764 4.582250 4.736416 41 H 3.860281 3.802167 2.722791 3.875185 3.838271 42 H 5.319188 6.093752 5.431267 6.189513 6.109929 43 H 4.867415 5.049420 4.694513 5.099549 5.380123 44 H 2.728882 1.090528 2.193458 2.811998 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986665 4.210568 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769032 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202886 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752678 8.693908 29 C 6.577105 8.976994 8.524248 12.810469 9.495459 30 C 5.864678 8.201587 7.933836 12.642359 9.045035 31 C 4.513858 6.829841 6.574512 11.406908 7.713147 32 H 6.755943 7.922146 7.025865 8.792130 7.098742 33 H 5.677228 7.564792 7.155650 11.189756 8.006922 34 H 2.414120 4.133192 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746924 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409026 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766757 4.026796 2.681294 4.593474 2.152925 41 H 4.889415 7.110836 6.237090 9.648540 6.840813 42 H 7.644920 10.048519 9.604235 13.825679 10.568111 43 H 6.509881 8.765170 8.638859 13.542564 9.826035 44 H 3.360261 5.081023 4.953753 9.799815 6.063663 45 H 2.558338 3.871796 3.485468 8.044569 4.414993 46 H 2.756293 4.798092 4.169254 8.518655 5.050778 47 H 2.703064 4.532843 4.421249 9.433380 5.597159 48 H 3.435157 5.726938 5.397136 10.189864 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968311 9.000092 8.949855 7.850094 6.650124 27 C 8.627745 9.521515 9.269801 8.058640 6.990214 28 C 10.014044 10.905858 10.628785 9.396879 8.355506 29 C 10.780565 11.773507 11.623182 10.445105 9.320360 30 C 10.267462 11.363723 11.377371 10.291979 9.074171 31 C 8.911804 10.034679 10.111074 9.076997 7.824286 32 H 7.857794 8.289044 8.012371 7.262588 6.775669 33 H 9.011310 9.968474 10.027316 9.136192 8.088049 34 H 5.030846 5.921350 5.768618 4.661698 3.471570 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261493 5.278810 5.290273 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175345 8.952794 8.569350 7.307113 6.342394 42 H 11.859155 12.839651 12.659853 11.461981 10.360772 43 H 11.003042 12.152178 12.248667 11.208366 9.957001 44 H 7.009260 8.164457 8.485024 7.726637 6.497990 45 H 5.333804 6.431463 6.739752 6.042069 4.861279 46 H 6.415248 7.394212 7.256321 6.089861 4.862514 47 H 6.811412 7.960730 8.092708 7.110422 5.798605 48 H 7.818390 8.910808 8.889412 7.764959 6.488749 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510008 5.415653 6.192544 6.978513 7.052477 33 H 3.027618 3.504124 3.871785 3.856804 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062022 4.101708 36 H 7.271857 8.290300 9.587220 10.018906 9.199186 37 H 8.272494 9.073945 10.447282 11.099685 10.461630 38 H 9.975704 10.540544 11.925856 12.764759 12.310674 39 H 8.076087 8.098270 9.380650 10.521397 10.511082 40 H 5.840847 6.068445 7.411627 8.423091 8.265751 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906603 4.958912 4.029723 45 H 3.453155 4.465317 5.684101 6.108456 5.413442 46 H 3.330105 3.685637 4.786437 5.491671 5.258172 47 H 4.009355 4.749064 5.679868 6.002824 5.434005 48 H 2.665144 3.207546 3.967098 4.283928 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367485 0.000000 33 H 2.967397 4.162700 0.000000 34 H 4.428420 4.980543 4.932102 0.000000 35 H 2.821926 7.100080 4.716066 3.479359 0.000000 36 H 7.828974 8.726850 8.489349 5.173015 5.219205 37 H 9.082137 8.318489 9.186194 5.559771 6.815244 38 H 10.966867 9.037776 10.804994 6.943630 8.936747 39 H 9.374900 7.315667 9.416726 4.961802 8.060794 40 H 7.074132 6.428966 7.512115 2.703595 5.604224 41 H 3.371227 5.059663 4.087979 3.175953 4.531265 42 H 3.392061 7.736211 4.618915 6.934166 6.071245 43 H 2.137743 7.857220 3.942992 6.552919 4.572526 44 H 2.796427 5.163138 2.685921 3.641471 2.566116 45 H 4.096031 4.612443 3.793744 2.552435 3.055018 46 H 4.260371 7.308492 6.156639 2.616854 3.063772 47 H 4.433687 8.528814 6.746338 3.864067 2.517577 48 H 3.080086 7.765517 5.621148 3.718295 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324873 0.000000 38 H 4.727036 2.462672 0.000000 39 H 6.304073 4.963808 4.307660 0.000000 40 H 4.757201 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732870 9.992843 7.244903 5.378730 42 H 11.087039 12.184212 13.835376 11.496070 9.443892 43 H 9.714278 11.113973 13.068401 11.479272 9.188705 44 H 5.967031 7.011916 8.965499 8.253132 6.074419 45 H 4.770641 5.427614 7.243591 6.627008 4.574463 46 H 5.814314 6.861341 8.425340 6.309372 3.968369 47 H 5.432841 7.012124 8.900828 7.515776 5.117364 48 H 6.732158 8.111853 9.907823 8.018686 5.635096 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955480 4.508718 0.000000 45 H 4.539949 7.164071 6.067127 1.773242 0.000000 46 H 3.523951 6.455655 6.093239 4.759035 4.400001 47 H 4.917071 6.926145 6.014927 4.912509 4.844438 48 H 3.562910 5.188882 4.586888 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970199239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426164637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000009 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 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2650 39. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2863 2407. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000236 -0.000003015 -0.000001927 2 9 -0.000000472 -0.000001578 -0.000000817 3 9 0.000002077 0.000002701 0.000001346 4 8 0.000000644 0.000000650 0.000000512 5 7 -0.000002009 0.000000546 0.000000960 6 7 -0.000002371 0.000001558 0.000001360 7 7 -0.000002768 0.000002239 0.000002131 8 7 0.000000522 -0.000000863 -0.000000659 9 7 0.000000128 0.000001875 0.000001214 10 6 -0.000002666 0.000002247 0.000001849 11 6 -0.000002305 0.000001128 0.000001073 12 6 -0.000001428 -0.000000243 0.000000073 13 6 0.000000110 -0.000000192 -0.000000103 14 6 0.000000774 -0.000001250 -0.000000994 15 6 0.000002304 -0.000001182 -0.000001234 16 6 0.000000375 -0.000001582 -0.000001063 17 6 -0.000000349 -0.000002587 -0.000001540 18 6 -0.000000018 -0.000001428 -0.000000996 19 6 0.000000025 0.000001327 0.000000798 20 6 0.000000019 -0.000000724 -0.000000491 21 6 -0.000000712 -0.000001139 -0.000000507 22 6 -0.000000778 -0.000000414 -0.000000136 23 6 0.000000141 0.000000606 0.000000365 24 6 0.000000801 0.000001045 0.000000514 25 6 0.000000779 0.000000379 0.000000082 26 6 0.000000449 0.000000230 -0.000000021 27 6 0.000001129 0.000001317 0.000000634 28 6 0.000001626 0.000001610 0.000000678 29 6 0.000001088 0.000000941 0.000000397 30 6 0.000000425 -0.000000146 -0.000000180 31 6 0.000000232 -0.000000538 -0.000000340 32 1 -0.000003030 0.000003034 0.000002547 33 1 -0.000002317 0.000000728 0.000000858 34 1 0.000000534 0.000000514 0.000000115 35 1 0.000000369 -0.000001940 -0.000001338 36 1 -0.000000740 -0.000003181 -0.000001914 37 1 -0.000001315 -0.000001963 -0.000000998 38 1 -0.000001265 -0.000000776 -0.000000244 39 1 0.000001362 0.000001896 0.000000937 40 1 0.000001323 0.000000681 0.000000196 41 1 0.000001465 0.000001887 0.000000908 42 1 0.000001399 0.000001227 0.000000490 43 1 0.000000185 -0.000000747 -0.000000516 44 1 -0.000001837 -0.000000996 -0.000000283 45 1 -0.000001716 -0.000000682 -0.000000113 46 1 0.000002706 -0.000000402 -0.000000786 47 1 0.000002736 -0.000001883 -0.000001746 48 1 0.000002603 -0.000000916 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003181 RMS 0.000001353 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 0.000000042 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= -3.46D-11 DEPred=-7.75D-12 R= 4.46D+00 Trust test= 4.46D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.35526866D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976505D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -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 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.628138D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983389 6.705347 2 9 0 -2.015821 10.796391 2.824373 3 9 0 2.461906 9.478493 0.052737 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107067 10.873409 5.928141 7 7 0 2.704442 12.485586 4.457015 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815247 4.266436 11.913518 10 6 0 3.051368 11.696184 5.506345 11 6 0 1.457801 12.111880 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446650 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201484 7.296351 8.061289 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211703 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089775 6.418178 10.052226 22 6 0 0.857428 5.854166 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252416 5.352685 8.964999 25 6 0 1.295658 5.915993 8.134338 26 6 0 0.061837 9.644873 2.768031 27 6 0 1.202551 9.324513 2.032177 28 6 0 1.349008 9.801974 0.737666 29 6 0 0.392144 10.601094 0.127931 30 6 0 -0.751299 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144772 32 1 0 4.023662 11.731596 5.978947 33 1 0 0.798767 12.498483 3.461010 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955947 4.124738 36 1 0 -2.739598 7.103862 8.978921 37 1 0 -0.985782 6.852600 10.484247 38 1 0 0.697618 5.833800 11.965113 39 1 0 3.164674 4.936663 8.549747 40 1 0 1.455249 5.938341 7.061680 41 1 0 1.971920 8.707467 2.479581 42 1 0 0.541090 10.957475 -0.885619 43 1 0 -1.532122 11.548537 0.425907 44 1 0 -0.974360 11.057413 4.872948 45 1 0 -0.277747 10.078348 6.176999 46 1 0 -0.497671 6.482884 3.650286 47 1 0 -2.273078 6.493710 3.600654 48 1 0 -1.346260 7.412247 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892336 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622498 4.241475 4.795728 0.000000 5 N 5.413712 3.860097 5.492014 2.826806 0.000000 6 N 5.915546 5.161155 6.049139 3.047873 1.349132 7 N 7.603649 5.272550 5.338455 4.413818 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349740 9 N 9.344982 12.619597 13.025943 8.920143 10.071277 10 C 7.196424 5.803362 5.916710 3.989204 2.080706 11 C 6.559598 3.969760 5.035151 3.750535 1.344824 12 C 4.052616 3.006065 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744741 3.803339 5.649022 2.946299 5.024929 16 C 1.735412 4.199871 7.172930 2.922786 4.249574 17 C 1.715008 6.301590 9.520811 4.941144 5.873329 18 C 2.541795 6.309949 8.755334 4.027015 5.291357 19 C 8.184294 11.505241 12.136653 7.887248 9.074466 20 C 3.980050 7.583431 9.425497 4.684663 5.985488 21 C 4.700577 8.667195 10.764125 5.997309 6.957306 22 C 6.075184 9.887780 11.541243 6.875766 7.859537 23 C 6.759742 10.151651 11.114075 6.677720 7.912891 24 C 6.290350 9.249814 9.823165 5.530465 7.073631 25 C 4.973048 7.935988 8.908636 4.401229 6.062589 26 C 5.254619 2.376095 3.627787 2.357451 2.959187 27 C 6.423533 3.626557 2.351142 2.646960 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848040 3.620392 2.355802 4.946215 5.047406 30 C 6.926009 2.346963 3.614025 4.796701 4.630441 31 C 5.593399 1.355755 4.073021 3.684327 3.624070 32 H 7.990434 6.877594 6.529588 4.707145 3.122692 33 H 6.731209 3.350273 4.847958 4.242464 2.133606 34 H 4.078723 4.769511 5.746849 0.978721 3.233342 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213674 10.600532 6.002527 6.791753 37 H 4.426988 8.676874 11.295940 6.500955 7.200582 38 H 6.776863 10.749101 12.581780 7.894610 8.699201 39 H 7.115727 9.692980 9.660294 5.725941 7.413796 40 H 4.911154 7.321458 7.916522 3.567963 5.589994 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886860 4.508634 2.599507 5.991044 6.010126 43 H 7.367732 2.559751 4.514045 5.766747 5.367455 44 H 4.110086 2.312885 6.126610 3.364782 2.072522 45 H 3.472008 3.844033 6.735882 2.718548 2.046182 46 H 4.221926 4.646854 5.538513 2.603281 5.143157 47 H 3.518569 4.379710 6.626969 3.932861 5.938333 48 H 4.645934 3.475780 4.927474 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425370 6.386694 0.000000 9 N 9.077153 11.152926 7.617035 0.000000 10 C 1.321581 1.358163 5.705330 9.840556 0.000000 11 C 2.203459 1.321926 5.619695 11.234685 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268895 4.341827 2.936434 9.933076 4.233641 14 C 4.598705 5.838929 2.467103 10.019529 5.690470 15 C 5.704054 6.832742 3.156643 10.327855 6.706622 16 C 4.708187 6.396349 1.304223 8.880048 5.965763 17 C 5.992435 7.999192 2.304994 7.760226 7.312916 18 C 5.202775 7.317331 1.376160 6.856218 6.506602 19 C 8.147463 10.283080 6.471359 1.163318 8.997932 20 C 5.569543 7.799455 2.454855 5.389543 6.791093 21 C 6.456259 8.713638 3.724396 4.831521 7.641281 22 C 7.168999 9.423193 4.867727 3.508992 8.243065 23 C 7.100839 9.303300 5.075133 2.592301 8.073227 24 C 6.302540 8.450120 4.238818 3.509436 7.269153 25 C 5.486498 7.659434 2.858236 4.832347 6.587828 26 C 3.959617 4.231511 4.394710 11.254137 4.543517 27 C 4.289029 4.257687 5.157694 11.404001 4.594866 28 C 5.353845 4.782523 6.512634 12.713150 5.406141 29 C 6.054549 5.257281 7.186387 13.811068 6.099019 30 C 5.826252 5.231696 6.663280 13.696181 6.059635 31 C 4.848682 4.738743 5.331457 12.483467 5.332403 32 H 2.100572 2.150610 6.330398 9.538930 1.081648 33 H 3.230984 2.150299 6.102717 12.178286 3.146632 34 H 3.239361 4.986409 1.873634 8.084748 4.352703 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856158 8.890903 3.348953 7.721971 8.165997 37 H 6.818410 9.037467 4.065943 5.637458 8.033580 38 H 7.989319 10.229620 5.828168 3.489828 9.034565 39 H 6.575432 8.599332 4.881095 3.491046 7.413924 40 H 5.105357 7.156199 2.511319 5.648468 6.174093 41 H 4.074572 4.326779 4.903109 10.588663 4.388501 42 H 6.991901 5.963133 8.262730 14.809052 6.906837 43 H 6.631296 5.922530 7.425801 14.614669 6.844051 44 H 3.262282 3.968156 4.053133 10.891617 4.125010 45 H 2.526142 4.200785 2.744773 9.134472 3.761673 46 H 5.590170 6.851042 2.959531 9.580966 6.574127 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029479 6.810233 4.157808 11.271599 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732502 4.781468 3.914705 4.691982 18 C 6.617666 4.331328 4.226764 3.662040 4.345549 19 C 10.276580 8.882834 8.851084 8.889264 9.228545 20 C 7.318156 5.298785 5.225766 4.916220 5.464049 21 C 8.292587 6.322791 6.462319 6.129745 6.764066 22 C 9.163268 7.398766 7.523042 7.323996 7.872313 23 C 9.165358 7.597204 7.555395 7.514812 7.903343 24 C 8.293578 6.771884 6.533121 6.569728 6.831550 25 C 7.327779 5.581748 5.284433 5.209910 5.523926 26 C 3.187210 2.502791 1.520213 2.534748 3.001528 27 C 3.555854 3.558565 2.529320 3.631781 3.688249 28 C 4.184576 4.691411 3.804238 4.784252 4.697961 29 C 4.495114 5.048623 4.346950 5.135721 5.138530 30 C 4.203075 4.366668 3.844396 4.425732 4.666688 31 C 3.554317 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551896 33 H 1.080665 2.847931 3.525236 4.801866 5.820936 34 H 4.360274 2.662464 1.921360 2.473356 3.050392 35 H 4.864631 2.745433 2.170177 1.093068 2.158276 36 H 8.080587 5.685863 5.840306 4.953290 5.697775 37 H 8.532660 6.468045 6.753795 6.299238 7.052737 38 H 9.994888 8.253506 8.483004 8.258007 8.858137 39 H 8.549767 7.241477 6.880629 7.045291 7.165098 40 H 6.793967 5.116299 4.578755 4.582250 4.736424 41 H 3.860269 3.802171 2.722792 3.875183 3.838266 42 H 5.319201 6.093754 5.431267 6.189509 6.109924 43 H 4.867436 5.049419 4.694512 5.099547 5.380122 44 H 2.728888 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715872 10.202887 6.705507 27 C 4.868910 7.214644 6.516518 10.420478 7.309295 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577103 8.976993 8.524247 12.810471 9.495459 30 C 5.864676 8.201587 7.933835 12.642360 9.045035 31 C 4.513857 6.829841 6.574511 11.406907 7.713146 32 H 6.755929 7.922121 7.025835 8.792075 7.098702 33 H 5.677229 7.564804 7.155648 11.189734 8.006912 34 H 2.414119 4.133192 3.109911 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648545 6.840816 42 H 7.644918 10.048518 9.604234 13.825682 10.568111 43 H 6.509879 8.765169 8.638857 13.542564 9.826034 44 H 3.360270 5.081038 4.953762 9.799818 6.063670 45 H 2.558333 3.871798 3.485468 8.044571 4.414995 46 H 2.756293 4.798088 4.169254 8.518661 5.050780 47 H 2.703064 4.532838 4.421248 9.433385 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968315 9.000096 8.949855 7.850090 6.650120 27 C 8.627751 9.521521 9.269804 8.058639 6.990211 28 C 10.014051 10.905865 10.628788 9.396878 8.355504 29 C 10.780570 11.773512 11.623184 10.445103 9.320357 30 C 10.267466 11.363727 11.377371 10.291976 9.074167 31 C 8.911807 10.034682 10.111073 9.076994 7.824281 32 H 7.857760 8.289003 8.012319 7.262529 6.775615 33 H 9.011313 9.968471 10.027297 9.136160 8.088020 34 H 5.030850 5.921354 5.768618 4.661694 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261492 5.278810 5.290275 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175353 8.952802 8.569354 7.307112 6.342391 42 H 11.859160 12.839657 12.659855 11.461980 10.360769 43 H 11.003044 12.152180 12.248666 11.208363 9.956997 44 H 7.009274 8.164468 8.485028 7.726635 6.497987 45 H 5.333814 6.431471 6.739754 6.042065 4.861273 46 H 6.415248 7.394214 7.256326 6.089868 4.862521 47 H 6.811410 7.960729 8.092713 7.110431 5.798614 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510033 5.415692 6.192596 6.978564 7.052516 33 H 3.027603 3.504097 3.871760 3.856792 3.417809 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271859 8.290301 9.587220 10.018906 9.199185 37 H 8.272502 9.073955 10.447291 11.099693 10.461636 38 H 9.975711 10.540553 11.925865 12.764767 12.310680 39 H 8.076081 8.098265 9.380645 10.521392 10.511076 40 H 5.840839 6.068437 7.411619 8.423084 8.265743 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958906 4.029716 45 H 3.453155 4.465322 5.684105 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491667 5.258170 47 H 4.009353 4.749059 5.679861 6.002818 5.434002 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367512 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980530 4.932079 0.000000 35 H 2.821924 7.100081 4.716075 3.479358 0.000000 36 H 7.828974 8.726824 8.489365 5.173016 5.219205 37 H 9.082144 8.318465 9.186211 5.559777 6.815246 38 H 10.966872 9.037740 10.804999 6.943635 8.936748 39 H 9.374894 7.315599 9.416682 4.961796 8.060793 40 H 7.074124 6.428909 7.512074 2.703584 5.604223 41 H 3.371227 5.059700 4.087945 3.175956 4.531262 42 H 3.392060 7.736268 4.618905 6.934167 6.071241 43 H 2.137743 7.857258 3.943005 6.552919 4.572523 44 H 2.796421 5.163137 2.685932 3.641472 2.566121 45 H 4.096027 4.612437 3.793749 2.552436 3.055009 46 H 4.260370 7.308495 6.156624 2.616858 3.063773 47 H 4.433686 8.528814 6.746335 3.864069 2.517577 48 H 3.080085 7.765530 5.621139 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304076 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992853 7.244898 5.378721 42 H 11.087038 12.184219 13.835384 11.496065 9.443885 43 H 9.714277 11.113979 13.068406 11.479266 9.188698 44 H 5.967047 7.011937 8.965514 8.253123 6.074409 45 H 4.770644 5.427629 7.243603 6.627000 4.574450 46 H 5.814310 6.861339 8.425341 6.309381 3.968379 47 H 5.432834 7.012117 8.900825 7.515788 5.117378 48 H 6.732154 8.111852 9.907824 8.018693 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955474 4.508711 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523947 6.455651 6.093238 4.759039 4.400001 47 H 4.917066 6.926138 6.014924 4.912514 4.844433 48 H 3.562904 5.188876 4.586886 4.420659 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970160003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426125670 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000009 -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 3.44D-15 for 1513. 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 3.33D-15 for 3105. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3617 722. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000183 -0.000003045 -0.000001865 2 9 -0.000000504 -0.000001540 -0.000000990 3 9 0.000002185 0.000002694 0.000001282 4 8 0.000000609 0.000000872 0.000000214 5 7 -0.000002098 0.000000752 0.000000798 6 7 -0.000002141 0.000001314 0.000001312 7 7 -0.000002749 0.000002075 0.000001868 8 7 0.000000368 -0.000000931 -0.000000700 9 7 0.000000102 0.000001868 0.000001191 10 6 -0.000002747 0.000002405 0.000002064 11 6 -0.000002444 0.000001197 0.000001325 12 6 -0.000001410 -0.000000445 0.000000028 13 6 0.000000190 -0.000000097 -0.000000129 14 6 0.000000741 -0.000001331 -0.000000938 15 6 0.000002300 -0.000001048 -0.000001097 16 6 0.000000343 -0.000001658 -0.000001166 17 6 -0.000000445 -0.000002555 -0.000001626 18 6 0.000000008 -0.000001401 -0.000000831 19 6 -0.000000058 0.000001428 0.000000693 20 6 0.000000017 -0.000000719 -0.000000418 21 6 -0.000000718 -0.000001101 -0.000000595 22 6 -0.000000484 -0.000000555 -0.000000222 23 6 0.000000048 0.000000614 0.000000486 24 6 0.000000755 0.000001035 0.000000658 25 6 0.000000796 0.000000332 0.000000087 26 6 0.000000570 0.000000203 0.000000082 27 6 0.000001243 0.000001288 0.000000572 28 6 0.000001355 0.000001663 0.000000858 29 6 0.000001175 0.000000929 0.000000354 30 6 0.000000517 -0.000000173 -0.000000203 31 6 0.000000099 -0.000000445 -0.000000353 32 1 -0.000002995 0.000003037 0.000002516 33 1 -0.000002281 0.000000737 0.000000926 34 1 0.000000563 0.000000396 0.000000258 35 1 0.000000351 -0.000001983 -0.000001324 36 1 -0.000000672 -0.000003196 -0.000001895 37 1 -0.000001324 -0.000001927 -0.000000998 38 1 -0.000001264 -0.000000750 -0.000000271 39 1 0.000001330 0.000001888 0.000000944 40 1 0.000001305 0.000000692 0.000000153 41 1 0.000001463 0.000001875 0.000000933 42 1 0.000001379 0.000001223 0.000000535 43 1 0.000000163 -0.000000751 -0.000000512 44 1 -0.000001814 -0.000001030 -0.000000303 45 1 -0.000001698 -0.000000589 -0.000000037 46 1 0.000002720 -0.000000410 -0.000000795 47 1 0.000002728 -0.000001919 -0.000001762 48 1 0.000002607 -0.000000919 -0.000001106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003196 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000045 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= 5.59D-11 DEPred=-6.63D-12 R=-8.44D+00 Trust test=-8.44D+00 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-2.87109842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976485D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 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2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 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0.00000 0.00000 0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000019 0.000004 NO Predicted change in Energy=-8.639389D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983396 6.705351 2 9 0 -2.015820 10.796384 2.824369 3 9 0 2.461925 9.478505 0.052753 4 8 0 1.049064 8.394232 4.505523 5 7 0 1.083579 11.158344 5.096595 6 7 0 2.107079 10.873411 5.928110 7 7 0 2.704413 12.485613 4.456994 8 7 0 -0.529294 7.361544 6.476197 9 7 0 3.815241 4.266419 11.913515 10 6 0 3.051366 11.696200 5.506307 11 6 0 1.457770 12.111902 4.225240 12 6 0 -0.144641 10.403712 5.144058 13 6 0 -0.084434 9.167516 4.203926 14 6 0 -1.387740 8.321465 4.371864 15 6 0 -1.376294 7.099203 3.446652 16 6 0 -1.519538 7.873710 5.799365 17 6 0 -2.201483 7.296358 8.061294 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016497 4.738409 11.211702 20 6 0 0.111992 6.451372 8.664039 21 6 0 -0.089768 6.418189 10.052230 22 6 0 0.857434 5.854175 10.892030 23 6 0 2.034937 5.317647 10.349718 24 6 0 2.252403 5.352659 8.964997 25 6 0 1.295646 5.915971 8.134337 26 6 0 0.061841 9.644871 2.768035 27 6 0 1.202560 9.324517 2.032186 28 6 0 1.349022 9.801981 0.737677 29 6 0 0.392158 10.601098 0.127938 30 6 0 -0.751290 10.927087 0.851524 31 6 0 -0.895471 10.448475 2.144774 32 1 0 4.023669 11.731613 5.978890 33 1 0 0.798718 12.498511 3.461028 34 1 0 0.851651 7.943408 5.351502 35 1 0 -2.242822 8.955942 4.124738 36 1 0 -2.739595 7.103873 8.978928 37 1 0 -0.985768 6.852626 10.484252 38 1 0 0.697630 5.833821 11.965117 39 1 0 3.164653 4.936622 8.549744 40 1 0 1.455230 5.938307 7.061678 41 1 0 1.971929 8.707473 2.479593 42 1 0 0.541108 10.957482 -0.885610 43 1 0 -1.532112 11.548534 0.425907 44 1 0 -0.974366 11.057403 4.872957 45 1 0 -0.277737 10.078344 6.177004 46 1 0 -0.497666 6.482881 3.650290 47 1 0 -2.273073 6.493704 3.600655 48 1 0 -1.346254 7.412242 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892334 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622497 4.241477 4.795725 0.000000 5 N 5.413708 3.860091 5.491998 2.826814 0.000000 6 N 5.915557 5.161148 6.049091 3.047866 1.349132 7 N 7.603645 5.272529 5.338430 4.413835 2.190396 8 N 2.553814 5.229124 7.395238 2.727859 4.349753 9 N 9.344982 12.619599 13.025935 8.920142 10.071296 10 C 7.196432 5.803347 5.916660 3.989208 2.080706 11 C 6.559587 3.969743 5.035152 3.750557 1.344824 12 C 4.052608 3.006070 5.794099 2.422946 1.442306 13 C 4.016747 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985708 5.900286 2.441551 3.831519 15 C 3.744747 3.803338 5.649031 2.946297 5.024929 16 C 1.735412 4.199872 7.172933 2.922787 4.249579 17 C 1.715008 6.301590 9.520812 4.941143 5.873330 18 C 2.541795 6.309950 8.755334 4.027015 5.291366 19 C 8.184293 11.505243 12.136647 7.887247 9.074484 20 C 3.980050 7.583433 9.425495 4.684663 5.985501 21 C 4.700578 8.667194 10.764117 5.997303 6.957308 22 C 6.075185 9.887779 11.541234 6.875761 7.859543 23 C 6.759742 10.151654 11.114070 6.677720 7.912909 24 C 6.290349 9.249821 9.823166 5.530470 7.073659 25 C 4.973047 7.935994 8.908639 4.401236 6.062617 26 C 5.254618 2.376096 3.627787 2.357450 2.959179 27 C 6.423533 3.626557 2.351142 2.646958 3.573189 28 C 7.602387 4.082313 1.346221 4.033409 4.572783 29 C 7.848042 3.620391 2.355802 4.946214 5.047389 30 C 6.926010 2.346963 3.614024 4.796700 4.630427 31 C 5.593398 1.355755 4.073021 3.684327 3.624059 32 H 7.990448 6.877578 6.529520 4.707143 3.122693 33 H 6.731187 3.350253 4.847993 4.242494 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233355 35 H 2.858691 2.264888 6.244100 3.361105 4.106096 36 H 2.451175 7.213673 10.600532 6.002526 6.791752 37 H 4.426989 8.676869 11.295928 6.500946 7.200573 38 H 6.776864 10.749098 12.581767 7.894603 8.699201 39 H 7.115726 9.692989 9.660299 5.725951 7.413834 40 H 4.911151 7.321468 7.916531 3.567978 5.590032 41 H 6.561847 4.514926 2.593094 2.248153 3.693864 42 H 8.886862 4.508634 2.599507 5.991042 6.010108 43 H 7.367732 2.559750 4.514045 5.766746 5.367441 44 H 4.110067 2.312892 6.126613 3.364782 2.072521 45 H 3.472007 3.844044 6.735875 2.718545 2.046183 46 H 4.221932 4.646853 5.538521 2.603278 5.143160 47 H 3.518579 4.379709 6.626979 3.932859 5.938334 48 H 4.645939 3.475777 4.927485 3.337078 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425390 6.386715 0.000000 9 N 9.077182 11.152973 7.617034 0.000000 10 C 1.321581 1.358163 5.705353 9.840603 0.000000 11 C 2.203459 1.321926 5.619710 11.234716 2.086501 12 C 2.430144 3.594924 3.343253 9.958543 3.466441 13 C 3.268887 4.341829 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019526 5.690471 15 C 5.704049 6.832743 3.156640 10.327849 6.706618 16 C 4.708199 6.396356 1.304223 8.880047 5.965775 17 C 5.992453 7.999198 2.304994 7.760226 7.312933 18 C 5.202797 7.317349 1.376159 6.856217 6.506628 19 C 8.147492 10.283125 6.471358 1.163318 8.997978 20 C 5.569570 7.799483 2.454855 5.389542 6.791127 21 C 6.456277 8.713653 3.724395 4.831521 7.641305 22 C 7.169020 9.423216 4.867726 3.508992 8.243095 23 C 7.100869 9.303340 5.075132 2.592301 8.073271 24 C 6.302579 8.450174 4.238818 3.509436 7.269208 25 C 5.486536 7.659483 2.858237 4.832346 6.587879 26 C 3.959594 4.231499 4.394711 11.254135 4.543494 27 C 4.288992 4.257674 5.157695 11.403996 4.594832 28 C 5.353803 4.782497 6.512635 12.713144 5.406095 29 C 6.054511 5.257246 7.186388 13.811064 6.098974 30 C 5.826223 5.231663 6.663281 13.696179 6.059598 31 C 4.848661 4.738719 5.331459 12.483466 5.332377 32 H 2.100572 2.150609 6.330426 9.538990 1.081648 33 H 3.230984 2.150299 6.102728 12.178312 3.146632 34 H 3.239367 4.986432 1.873636 8.084747 4.352719 35 H 5.084337 6.086387 3.317777 10.925054 6.119327 36 H 6.856177 8.890907 3.348953 7.721970 8.166014 37 H 6.818419 9.037468 4.065941 5.637459 8.033591 38 H 7.989334 10.229635 5.828166 3.489829 9.034588 39 H 6.575476 8.599401 4.881095 3.491045 7.413989 40 H 5.105402 7.156260 2.511320 5.648467 6.174152 41 H 4.074533 4.326776 4.903110 10.588657 4.388470 42 H 6.991861 5.963094 8.262732 14.809047 6.906786 43 H 6.631271 5.922493 7.425802 14.614668 6.844015 44 H 3.262286 3.968151 4.053128 10.891614 4.125010 45 H 2.526150 4.200786 2.744777 9.134468 3.761678 46 H 5.590163 6.851049 2.959527 9.580959 6.574125 47 H 6.616995 7.836559 3.473133 10.541917 7.684212 48 H 6.029467 6.810228 4.157805 11.271593 6.880552 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323892 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810789 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953080 2.505770 1.501871 2.481056 17 C 7.162046 4.732495 4.781466 3.914705 4.691985 18 C 6.617674 4.331326 4.226763 3.662040 4.345549 19 C 10.276608 8.882835 8.851083 8.889262 9.228540 20 C 7.318173 5.298784 5.225765 4.916219 5.464047 21 C 8.292591 6.322781 6.462313 6.129743 6.764066 22 C 9.163277 7.398758 7.523036 7.323994 7.872311 23 C 9.165384 7.597204 7.555394 7.514811 7.903338 24 C 8.293618 6.771893 6.533126 6.569727 6.831543 25 C 7.327816 5.581757 5.284439 5.209910 5.523920 26 C 3.187210 2.502790 1.520213 2.534749 3.001530 27 C 3.555859 3.558562 2.529320 3.631784 3.688255 28 C 4.184574 4.691407 3.804238 4.784256 4.697968 29 C 4.495102 5.048621 4.346950 5.135725 5.138536 30 C 4.203058 4.366668 3.844397 4.425734 4.666692 31 C 3.554304 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157674 6.595073 7.551890 33 H 1.080665 2.847929 3.525250 4.801868 5.820946 34 H 4.360297 2.662466 1.921360 2.473356 3.050389 35 H 4.864624 2.745435 2.170178 1.093068 2.158276 36 H 8.080580 5.685855 5.840303 4.953290 5.697780 37 H 8.532649 6.468027 6.753785 6.299235 7.052739 38 H 9.994889 8.253494 8.482996 8.258004 8.858137 39 H 8.549820 7.241491 6.880637 7.045291 7.165089 40 H 6.794017 5.116317 4.578766 4.582251 4.736414 41 H 3.860282 3.802166 2.722791 3.875186 3.838272 42 H 5.319187 6.093752 5.431267 6.189513 6.109930 43 H 4.867413 5.049420 4.694513 5.099549 5.380124 44 H 2.728881 1.090528 2.193458 2.811998 4.226493 45 H 3.310095 1.091126 2.181745 2.752683 4.187712 46 H 5.986667 4.210568 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410208 3.771789 2.451260 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451290 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850550 6.217454 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420473 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524247 12.810468 9.495459 30 C 5.864678 8.201587 7.933836 12.642358 9.045035 31 C 4.513858 6.829840 6.574511 11.406907 7.713147 32 H 6.755944 7.922147 7.025867 8.792134 7.098745 33 H 5.677228 7.564790 7.155650 11.189758 8.006922 34 H 2.414120 4.133192 3.109912 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746924 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766758 4.026796 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237090 9.648539 6.840813 42 H 7.644920 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765169 8.638858 13.542563 9.826035 44 H 3.360260 5.081021 4.953751 9.799814 6.063662 45 H 2.558338 3.871794 3.485467 8.044568 4.414992 46 H 2.756293 4.798093 4.169254 8.518655 5.050778 47 H 2.703065 4.532844 4.421249 9.433380 5.597159 48 H 3.435157 5.726939 5.397136 10.189864 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968310 9.000091 8.949854 7.850094 6.650125 27 C 8.627744 9.521514 9.269801 8.058641 6.990215 28 C 10.014043 10.905857 10.628785 9.396880 8.355507 29 C 10.780564 11.773506 11.623182 10.445106 9.320361 30 C 10.267461 11.363722 11.377370 10.291980 9.074171 31 C 8.911803 10.034678 10.111073 9.076998 7.824286 32 H 7.857795 8.289045 8.012375 7.262594 6.775674 33 H 9.011308 9.968473 10.027318 9.136196 8.088053 34 H 5.030846 5.921349 5.768618 4.661698 3.471571 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940021 4.261493 5.278809 5.290273 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175344 8.952793 8.569350 7.307114 6.342395 42 H 11.859154 12.839650 12.659853 11.461982 10.360773 43 H 11.003040 12.152177 12.248666 11.208367 9.957002 44 H 7.009258 8.164455 8.485023 7.726638 6.497991 45 H 5.333802 6.431461 6.739751 6.042070 4.861280 46 H 6.415248 7.394212 7.256321 6.089860 4.862513 47 H 6.811413 7.960730 8.092708 7.110421 5.798604 48 H 7.818390 8.910807 8.889412 7.764958 6.488748 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510005 5.415647 6.192538 6.978507 7.052472 33 H 3.027621 3.504128 3.871789 3.856806 3.417808 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062022 4.101708 36 H 7.271857 8.290300 9.587220 10.018906 9.199185 37 H 8.272492 9.073944 10.447280 11.099683 10.461628 38 H 9.975702 10.540542 11.925854 12.764758 12.310673 39 H 8.076089 8.098271 9.380651 10.521399 10.511083 40 H 5.840849 6.068447 7.411629 8.423093 8.265752 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906603 4.958912 4.029723 45 H 3.453155 4.465317 5.684101 6.108456 5.413442 46 H 3.330106 3.685638 4.786439 5.491672 5.258172 47 H 4.009356 4.749065 5.679869 6.002825 5.434006 48 H 2.665144 3.207547 3.967100 4.283929 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367482 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980543 4.932105 0.000000 35 H 2.821926 7.100080 4.716065 3.479359 0.000000 36 H 7.828973 8.726851 8.489346 5.173015 5.219205 37 H 9.082135 8.318488 9.186190 5.559769 6.815243 38 H 10.966866 9.037776 10.804991 6.943628 8.936746 39 H 9.374901 7.315674 9.416732 4.961803 8.060794 40 H 7.074133 6.428973 7.512121 2.703597 5.604224 41 H 3.371227 5.059657 4.087983 3.175953 4.531265 42 H 3.392061 7.736205 4.618917 6.934166 6.071245 43 H 2.137743 7.857216 3.942992 6.552919 4.572526 44 H 2.796427 5.163139 2.685919 3.641471 2.566116 45 H 4.096031 4.612444 3.793744 2.552435 3.055019 46 H 4.260371 7.308491 6.156642 2.616853 3.063772 47 H 4.433687 8.528813 6.746340 3.864066 2.517577 48 H 3.080086 7.765514 5.621150 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757200 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732869 9.992841 7.244905 5.378732 42 H 11.087039 12.184210 13.835374 11.496071 9.443894 43 H 9.714278 11.113971 13.068399 11.479274 9.188706 44 H 5.967028 7.011912 8.965496 8.253133 6.074420 45 H 4.770639 5.427610 7.243588 6.627009 4.574465 46 H 5.814315 6.861341 8.425340 6.309370 3.968367 47 H 5.432842 7.012125 8.900829 7.515774 5.117362 48 H 6.732159 8.111853 9.907823 8.018685 5.635095 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955480 4.508719 0.000000 45 H 4.539949 7.164071 6.067127 1.773242 0.000000 46 H 3.523953 6.455656 6.093239 4.759035 4.400001 47 H 4.917072 6.926146 6.014927 4.912508 4.844438 48 H 3.562911 5.188883 4.586888 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970917225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426882579 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3321. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2788. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1610 1394. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000254 -0.000003005 -0.000001947 2 9 -0.000000481 -0.000001570 -0.000000813 3 9 0.000002068 0.000002702 0.000001350 4 8 0.000000639 0.000000651 0.000000532 5 7 -0.000001889 0.000000634 0.000000921 6 7 -0.000002421 0.000001540 0.000001378 7 7 -0.000002870 0.000002292 0.000002038 8 7 0.000000499 -0.000000869 -0.000000622 9 7 0.000000126 0.000001878 0.000001211 10 6 -0.000002667 0.000002171 0.000001918 11 6 -0.000002348 0.000001101 0.000001051 12 6 -0.000001423 -0.000000236 0.000000084 13 6 0.000000078 -0.000000207 -0.000000123 14 6 0.000000787 -0.000001231 -0.000000998 15 6 0.000002305 -0.000001194 -0.000001246 16 6 0.000000396 -0.000001588 -0.000001052 17 6 -0.000000300 -0.000002604 -0.000001528 18 6 0.000000016 -0.000001431 -0.000001008 19 6 0.000000108 0.000001273 0.000000877 20 6 0.000000010 -0.000000718 -0.000000527 21 6 -0.000000707 -0.000001143 -0.000000521 22 6 -0.000000860 -0.000000371 -0.000000114 23 6 0.000000131 0.000000615 0.000000341 24 6 0.000000795 0.000001055 0.000000436 25 6 0.000000739 0.000000403 0.000000087 26 6 0.000000464 0.000000226 -0.000000016 27 6 0.000001105 0.000001323 0.000000653 28 6 0.000001636 0.000001611 0.000000657 29 6 0.000001098 0.000000936 0.000000398 30 6 0.000000409 -0.000000140 -0.000000178 31 6 0.000000259 -0.000000555 -0.000000340 32 1 -0.000002993 0.000003040 0.000002565 33 1 -0.000002272 0.000000709 0.000000903 34 1 0.000000531 0.000000528 0.000000102 35 1 0.000000372 -0.000001944 -0.000001334 36 1 -0.000000756 -0.000003179 -0.000001913 37 1 -0.000001312 -0.000001969 -0.000000994 38 1 -0.000001263 -0.000000780 -0.000000235 39 1 0.000001377 0.000001890 0.000000933 40 1 0.000001328 0.000000676 0.000000209 41 1 0.000001466 0.000001887 0.000000905 42 1 0.000001398 0.000001227 0.000000491 43 1 0.000000186 -0.000000745 -0.000000520 44 1 -0.000001832 -0.000000999 -0.000000276 45 1 -0.000001718 -0.000000692 -0.000000120 46 1 0.000002702 -0.000000399 -0.000000784 47 1 0.000002733 -0.000001882 -0.000001744 48 1 0.000002602 -0.000000917 -0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003179 RMS 0.000001353 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 0.000000045 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= -5.82D-11 DEPred=-8.64D-12 R= 6.74D+00 Trust test= 6.74D+00 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.88885439D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976507D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 -0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 -0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 -0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 -0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06120 0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05364 -0.00000 0.00000 -0.00000 -0.00000 -3.05365 D13 0.09598 -0.00000 0.00000 -0.00000 -0.00000 0.09598 D14 -1.55611 -0.00000 0.00000 -0.00002 -0.00002 -1.55613 D15 2.58757 -0.00000 0.00000 -0.00002 -0.00002 2.58755 D16 0.53857 -0.00000 0.00000 -0.00002 -0.00002 0.53855 D17 1.47770 -0.00000 0.00000 -0.00002 -0.00002 1.47768 D18 -0.66181 -0.00000 0.00000 -0.00002 -0.00002 -0.66183 D19 -2.71080 -0.00000 0.00000 -0.00002 -0.00002 -2.71082 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00877 D27 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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-0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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=-8.615738D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983389 6.705347 2 9 0 -2.015821 10.796391 2.824373 3 9 0 2.461906 9.478493 0.052737 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107067 10.873409 5.928142 7 7 0 2.704442 12.485587 4.457015 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815247 4.266436 11.913518 10 6 0 3.051368 11.696184 5.506345 11 6 0 1.457801 12.111881 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084435 9.167519 4.203923 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446650 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201484 7.296351 8.061289 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211703 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089775 6.418178 10.052227 22 6 0 0.857428 5.854167 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252416 5.352685 8.964999 25 6 0 1.295658 5.915993 8.134338 26 6 0 0.061837 9.644873 2.768031 27 6 0 1.202551 9.324513 2.032176 28 6 0 1.349008 9.801974 0.737666 29 6 0 0.392144 10.601094 0.127931 30 6 0 -0.751300 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144772 32 1 0 4.023662 11.731596 5.978948 33 1 0 0.798767 12.498483 3.461010 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955947 4.124738 36 1 0 -2.739598 7.103862 8.978921 37 1 0 -0.985782 6.852601 10.484247 38 1 0 0.697618 5.833801 11.965113 39 1 0 3.164674 4.936662 8.549747 40 1 0 1.455249 5.938340 7.061680 41 1 0 1.971920 8.707468 2.479581 42 1 0 0.541090 10.957476 -0.885619 43 1 0 -1.532122 11.548537 0.425907 44 1 0 -0.974360 11.057413 4.872948 45 1 0 -0.277747 10.078347 6.176999 46 1 0 -0.497671 6.482884 3.650286 47 1 0 -2.273078 6.493710 3.600654 48 1 0 -1.346260 7.412246 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622498 4.241475 4.795728 0.000000 5 N 5.413712 3.860097 5.492014 2.826806 0.000000 6 N 5.915546 5.161155 6.049139 3.047873 1.349132 7 N 7.603649 5.272550 5.338455 4.413818 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349740 9 N 9.344982 12.619597 13.025943 8.920143 10.071277 10 C 7.196424 5.803362 5.916711 3.989204 2.080706 11 C 6.559598 3.969760 5.035151 3.750535 1.344824 12 C 4.052616 3.006065 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744741 3.803339 5.649022 2.946299 5.024929 16 C 1.735412 4.199870 7.172930 2.922786 4.249574 17 C 1.715008 6.301590 9.520812 4.941144 5.873329 18 C 2.541795 6.309949 8.755334 4.027015 5.291357 19 C 8.184294 11.505241 12.136654 7.887248 9.074466 20 C 3.980050 7.583431 9.425497 4.684663 5.985487 21 C 4.700577 8.667195 10.764125 5.997309 6.957305 22 C 6.075184 9.887780 11.541244 6.875766 7.859537 23 C 6.759742 10.151651 11.114075 6.677720 7.912891 24 C 6.290350 9.249814 9.823166 5.530465 7.073631 25 C 4.973048 7.935988 8.908637 4.401229 6.062589 26 C 5.254619 2.376095 3.627787 2.357451 2.959187 27 C 6.423532 3.626557 2.351142 2.646960 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848039 3.620392 2.355802 4.946215 5.047406 30 C 6.926009 2.346963 3.614025 4.796701 4.630441 31 C 5.593398 1.355755 4.073021 3.684327 3.624070 32 H 7.990434 6.877594 6.529589 4.707145 3.122692 33 H 6.731209 3.350273 4.847959 4.242464 2.133606 34 H 4.078723 4.769511 5.746850 0.978721 3.233342 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213674 10.600532 6.002527 6.791753 37 H 4.426988 8.676874 11.295940 6.500955 7.200581 38 H 6.776863 10.749101 12.581780 7.894610 8.699201 39 H 7.115727 9.692980 9.660295 5.725942 7.413797 40 H 4.911154 7.321458 7.916522 3.567964 5.589994 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886859 4.508634 2.599507 5.991044 6.010126 43 H 7.367732 2.559751 4.514045 5.766747 5.367455 44 H 4.110085 2.312885 6.126610 3.364782 2.072522 45 H 3.472008 3.844033 6.735882 2.718548 2.046182 46 H 4.221926 4.646854 5.538513 2.603281 5.143157 47 H 3.518569 4.379710 6.626969 3.932861 5.938333 48 H 4.645934 3.475780 4.927474 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425370 6.386694 0.000000 9 N 9.077153 11.152926 7.617035 0.000000 10 C 1.321581 1.358163 5.705329 9.840556 0.000000 11 C 2.203459 1.321926 5.619695 11.234686 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268895 4.341827 2.936434 9.933076 4.233641 14 C 4.598705 5.838929 2.467103 10.019528 5.690470 15 C 5.704054 6.832742 3.156643 10.327855 6.706622 16 C 4.708186 6.396348 1.304223 8.880048 5.965763 17 C 5.992435 7.999191 2.304994 7.760226 7.312915 18 C 5.202775 7.317330 1.376159 6.856218 6.506602 19 C 8.147463 10.283080 6.471359 1.163318 8.997932 20 C 5.569543 7.799455 2.454855 5.389543 6.791093 21 C 6.456258 8.713638 3.724396 4.831521 7.641281 22 C 7.168999 9.423193 4.867727 3.508992 8.243065 23 C 7.100839 9.303300 5.075133 2.592301 8.073227 24 C 6.302541 8.450120 4.238818 3.509436 7.269154 25 C 5.486498 7.659434 2.858236 4.832346 6.587828 26 C 3.959617 4.231511 4.394710 11.254137 4.543517 27 C 4.289029 4.257688 5.157694 11.404001 4.594867 28 C 5.353845 4.782524 6.512634 12.713150 5.406141 29 C 6.054549 5.257281 7.186387 13.811068 6.099020 30 C 5.826252 5.231697 6.663280 13.696181 6.059635 31 C 4.848682 4.738743 5.331457 12.483467 5.332403 32 H 2.100572 2.150610 6.330398 9.538930 1.081648 33 H 3.230984 2.150300 6.102717 12.178286 3.146632 34 H 3.239361 4.986409 1.873634 8.084748 4.352703 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856158 8.890903 3.348953 7.721971 8.165996 37 H 6.818410 9.037467 4.065943 5.637458 8.033579 38 H 7.989319 10.229620 5.828168 3.489828 9.034565 39 H 6.575432 8.599333 4.881095 3.491046 7.413925 40 H 5.105358 7.156200 2.511319 5.648467 6.174094 41 H 4.074572 4.326779 4.903109 10.588663 4.388501 42 H 6.991902 5.963133 8.262730 14.809052 6.906837 43 H 6.631296 5.922530 7.425801 14.614669 6.844051 44 H 3.262282 3.968155 4.053133 10.891617 4.125010 45 H 2.526141 4.200785 2.744773 9.134471 3.761672 46 H 5.590170 6.851042 2.959531 9.580966 6.574127 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029479 6.810233 4.157808 11.271599 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732502 4.781468 3.914705 4.691982 18 C 6.617666 4.331328 4.226764 3.662040 4.345549 19 C 10.276580 8.882834 8.851084 8.889263 9.228545 20 C 7.318156 5.298785 5.225766 4.916220 5.464049 21 C 8.292587 6.322790 6.462319 6.129745 6.764066 22 C 9.163267 7.398766 7.523041 7.323996 7.872313 23 C 9.165358 7.597204 7.555395 7.514812 7.903343 24 C 8.293578 6.771884 6.533122 6.569728 6.831550 25 C 7.327779 5.581748 5.284434 5.209910 5.523926 26 C 3.187210 2.502791 1.520213 2.534748 3.001528 27 C 3.555855 3.558565 2.529320 3.631781 3.688249 28 C 4.184577 4.691411 3.804238 4.784252 4.697961 29 C 4.495114 5.048623 4.346950 5.135721 5.138530 30 C 4.203075 4.366668 3.844396 4.425732 4.666689 31 C 3.554317 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551896 33 H 1.080665 2.847930 3.525236 4.801866 5.820937 34 H 4.360274 2.662464 1.921360 2.473356 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080587 5.685863 5.840306 4.953290 5.697775 37 H 8.532660 6.468044 6.753795 6.299238 7.052737 38 H 9.994887 8.253506 8.483004 8.258007 8.858137 39 H 8.549768 7.241477 6.880629 7.045291 7.165098 40 H 6.793968 5.116299 4.578755 4.582250 4.736424 41 H 3.860269 3.802171 2.722792 3.875183 3.838266 42 H 5.319201 6.093754 5.431267 6.189509 6.109924 43 H 4.867436 5.049419 4.694512 5.099547 5.380122 44 H 2.728888 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217455 5.715872 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420478 7.309296 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577103 8.976993 8.524247 12.810472 9.495459 30 C 5.864676 8.201587 7.933835 12.642360 9.045035 31 C 4.513857 6.829841 6.574511 11.406907 7.713146 32 H 6.755929 7.922121 7.025835 8.792075 7.098702 33 H 5.677229 7.564803 7.155648 11.189733 8.006912 34 H 2.414119 4.133192 3.109911 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862469 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648545 6.840816 42 H 7.644918 10.048518 9.604234 13.825682 10.568112 43 H 6.509879 8.765169 8.638857 13.542564 9.826034 44 H 3.360270 5.081037 4.953762 9.799818 6.063670 45 H 2.558333 3.871798 3.485468 8.044571 4.414994 46 H 2.756293 4.798088 4.169254 8.518661 5.050780 47 H 2.703064 4.532838 4.421248 9.433385 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968315 9.000096 8.949855 7.850091 6.650121 27 C 8.627751 9.521522 9.269804 8.058639 6.990211 28 C 10.014051 10.905865 10.628788 9.396878 8.355504 29 C 10.780570 11.773512 11.623185 10.445103 9.320357 30 C 10.267465 11.363726 11.377371 10.291976 9.074167 31 C 8.911807 10.034682 10.111073 9.076994 7.824281 32 H 7.857759 8.289003 8.012319 7.262529 6.775615 33 H 9.011312 9.968470 10.027297 9.136160 8.088020 34 H 5.030850 5.921354 5.768619 4.661695 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261492 5.278810 5.290275 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175353 8.952802 8.569355 7.307112 6.342392 42 H 11.859160 12.839657 12.659856 11.461980 10.360769 43 H 11.003044 12.152180 12.248666 11.208363 9.956997 44 H 7.009274 8.164468 8.485028 7.726635 6.497988 45 H 5.333813 6.431471 6.739754 6.042065 4.861273 46 H 6.415248 7.394214 7.256326 6.089868 4.862521 47 H 6.811410 7.960729 8.092713 7.110431 5.798614 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510033 5.415692 6.192596 6.978564 7.052517 33 H 3.027603 3.504097 3.871761 3.856793 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271858 8.290301 9.587220 10.018905 9.199185 37 H 8.272501 9.073955 10.447291 11.099692 10.461636 38 H 9.975710 10.540553 11.925865 12.764767 12.310680 39 H 8.076081 8.098265 9.380646 10.521393 10.511076 40 H 5.840839 6.068437 7.411620 8.423084 8.265744 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958906 4.029716 45 H 3.453155 4.465322 5.684105 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491668 5.258170 47 H 4.009353 4.749059 5.679861 6.002818 5.434002 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367512 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980530 4.932079 0.000000 35 H 2.821924 7.100082 4.716076 3.479358 0.000000 36 H 7.828974 8.726824 8.489364 5.173016 5.219205 37 H 9.082143 8.318464 9.186211 5.559777 6.815246 38 H 10.966872 9.037739 10.804998 6.943635 8.936748 39 H 9.374894 7.315600 9.416682 4.961796 8.060793 40 H 7.074124 6.428909 7.512075 2.703584 5.604223 41 H 3.371227 5.059701 4.087945 3.175957 4.531262 42 H 3.392060 7.736268 4.618906 6.934167 6.071241 43 H 2.137743 7.857258 3.943006 6.552919 4.572523 44 H 2.796421 5.163136 2.685932 3.641472 2.566121 45 H 4.096027 4.612437 3.793749 2.552436 3.055009 46 H 4.260371 7.308495 6.156624 2.616858 3.063773 47 H 4.433686 8.528814 6.746335 3.864069 2.517577 48 H 3.080085 7.765530 5.621139 3.718297 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304075 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992853 7.244899 5.378722 42 H 11.087038 12.184219 13.835384 11.496066 9.443885 43 H 9.714277 11.113978 13.068405 11.479267 9.188698 44 H 5.967047 7.011937 8.965513 8.253123 6.074410 45 H 4.770644 5.427628 7.243602 6.627000 4.574450 46 H 5.814310 6.861339 8.425341 6.309381 3.968379 47 H 5.432834 7.012117 8.900825 7.515788 5.117378 48 H 6.732154 8.111852 9.907824 8.018692 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955474 4.508711 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523947 6.455651 6.093238 4.759039 4.400000 47 H 4.917066 6.926138 6.014924 4.912514 4.844433 48 H 3.562904 5.188876 4.586886 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970208836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426174512 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1895. 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 1881. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2255 855. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000168 -0.000003056 -0.000001841 2 9 -0.000000519 -0.000001536 -0.000000981 3 9 0.000002179 0.000002695 0.000001290 4 8 0.000000635 0.000000871 0.000000197 5 7 -0.000002228 0.000000765 0.000000735 6 7 -0.000002025 0.000001268 0.000001392 7 7 -0.000002804 0.000002002 0.000001885 8 7 0.000000399 -0.000000947 -0.000000689 9 7 0.000000036 0.000001905 0.000001133 10 6 -0.000002745 0.000002481 0.000002019 11 6 -0.000002303 0.000001272 0.000001334 12 6 -0.000001450 -0.000000501 0.000000012 13 6 0.000000192 -0.000000104 -0.000000106 14 6 0.000000748 -0.000001325 -0.000000944 15 6 0.000002297 -0.000001041 -0.000001086 16 6 0.000000297 -0.000001650 -0.000001197 17 6 -0.000000435 -0.000002554 -0.000001646 18 6 -0.000000027 -0.000001408 -0.000000771 19 6 0.000000251 0.000001250 0.000000962 20 6 0.000000014 -0.000000716 -0.000000404 21 6 -0.000000728 -0.000001087 -0.000000669 22 6 -0.000000647 -0.000000479 -0.000000168 23 6 -0.000000074 0.000000682 0.000000394 24 6 0.000000777 0.000001042 0.000000468 25 6 0.000000735 0.000000360 0.000000089 26 6 0.000000561 0.000000202 0.000000106 27 6 0.000001294 0.000001278 0.000000531 28 6 0.000001325 0.000001683 0.000000851 29 6 0.000001184 0.000000917 0.000000370 30 6 0.000000546 -0.000000178 -0.000000225 31 6 0.000000069 -0.000000413 -0.000000384 32 1 -0.000003022 0.000003029 0.000002507 33 1 -0.000002292 0.000000730 0.000000929 34 1 0.000000561 0.000000386 0.000000274 35 1 0.000000344 -0.000001976 -0.000001325 36 1 -0.000000657 -0.000003190 -0.000001915 37 1 -0.000001305 -0.000001936 -0.000000993 38 1 -0.000001241 -0.000000763 -0.000000237 39 1 0.000001366 0.000001868 0.000000959 40 1 0.000001316 0.000000688 0.000000159 41 1 0.000001464 0.000001871 0.000000941 42 1 0.000001375 0.000001221 0.000000547 43 1 0.000000163 -0.000000754 -0.000000505 44 1 -0.000001828 -0.000001016 -0.000000314 45 1 -0.000001696 -0.000000590 -0.000000015 46 1 0.000002727 -0.000000412 -0.000000794 47 1 0.000002728 -0.000001919 -0.000001761 48 1 0.000002608 -0.000000915 -0.000001112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003190 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000049 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= 1.41D-11 DEPred=-8.62D-12 R=-1.64D+00 Trust test=-1.64D+00 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-3.34033912D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976485D-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 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 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D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000021 0.000004 NO Predicted change in Energy=-1.030253D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995617 7.983397 6.705352 2 9 0 -2.015820 10.796383 2.824369 3 9 0 2.461927 9.478506 0.052755 4 8 0 1.049064 8.394231 4.505523 5 7 0 1.083578 11.158345 5.096594 6 7 0 2.107081 10.873412 5.928107 7 7 0 2.704410 12.485617 4.456991 8 7 0 -0.529294 7.361543 6.476197 9 7 0 3.815240 4.266417 11.913515 10 6 0 3.051365 11.696203 5.506303 11 6 0 1.457767 12.111905 4.225240 12 6 0 -0.144641 10.403711 5.144058 13 6 0 -0.084434 9.167515 4.203927 14 6 0 -1.387739 8.321464 4.371864 15 6 0 -1.376293 7.099202 3.446652 16 6 0 -1.519537 7.873709 5.799365 17 6 0 -2.201483 7.296359 8.061294 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016496 4.738406 11.211702 20 6 0 0.111992 6.451372 8.664040 21 6 0 -0.089768 6.418190 10.052231 22 6 0 0.857434 5.854175 10.892031 23 6 0 2.034936 5.317645 10.349718 24 6 0 2.252401 5.352656 8.964997 25 6 0 1.295644 5.915968 8.134337 26 6 0 0.061842 9.644871 2.768036 27 6 0 1.202561 9.324518 2.032187 28 6 0 1.349024 9.801982 0.737678 29 6 0 0.392160 10.601099 0.127939 30 6 0 -0.751289 10.927086 0.851525 31 6 0 -0.895471 10.448474 2.144774 32 1 0 4.023669 11.731616 5.978884 33 1 0 0.798713 12.498514 3.461029 34 1 0 0.851651 7.943407 5.351503 35 1 0 -2.242822 8.955941 4.124738 36 1 0 -2.739595 7.103875 8.978929 37 1 0 -0.985766 6.852630 10.484253 38 1 0 0.697632 5.833823 11.965117 39 1 0 3.164651 4.936617 8.549744 40 1 0 1.455228 5.938303 7.061678 41 1 0 1.971930 8.707474 2.479594 42 1 0 0.541110 10.957483 -0.885609 43 1 0 -1.532112 11.548534 0.425907 44 1 0 -0.974367 11.057402 4.872958 45 1 0 -0.277736 10.078344 6.177005 46 1 0 -0.497665 6.482880 3.650290 47 1 0 -2.273072 6.493704 3.600655 48 1 0 -1.346253 7.412242 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892333 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622497 4.241477 4.795725 0.000000 5 N 5.413708 3.860090 5.491996 2.826815 0.000000 6 N 5.915558 5.161147 6.049086 3.047865 1.349132 7 N 7.603645 5.272526 5.338428 4.413837 2.190396 8 N 2.553814 5.229124 7.395238 2.727859 4.349755 9 N 9.344982 12.619600 13.025935 8.920142 10.071299 10 C 7.196432 5.803345 5.916655 3.989209 2.080706 11 C 6.559585 3.969741 5.035152 3.750559 1.344824 12 C 4.052607 3.006071 5.794098 2.422947 1.442306 13 C 4.016747 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985708 5.900287 2.441551 3.831519 15 C 3.744748 3.803338 5.649032 2.946296 5.024929 16 C 1.735412 4.199872 7.172933 2.922787 4.249580 17 C 1.715008 6.301589 9.520812 4.941142 5.873330 18 C 2.541795 6.309950 8.755334 4.027015 5.291367 19 C 8.184294 11.505244 12.136647 7.887248 9.074487 20 C 3.980050 7.583433 9.425495 4.684663 5.985502 21 C 4.700578 8.667193 10.764116 5.997303 6.957308 22 C 6.075185 9.887779 11.541234 6.875761 7.859544 23 C 6.759742 10.151654 11.114070 6.677720 7.912911 24 C 6.290349 9.249821 9.823167 5.530471 7.073663 25 C 4.973046 7.935995 8.908640 4.401236 6.062621 26 C 5.254618 2.376096 3.627787 2.357450 2.959178 27 C 6.423533 3.626557 2.351142 2.646958 3.573188 28 C 7.602387 4.082313 1.346221 4.033409 4.572781 29 C 7.848041 3.620391 2.355802 4.946214 5.047387 30 C 6.926010 2.346963 3.614024 4.796700 4.630425 31 C 5.593397 1.355755 4.073021 3.684327 3.624058 32 H 7.990449 6.877576 6.529514 4.707144 3.122693 33 H 6.731185 3.350251 4.847995 4.242497 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233356 35 H 2.858690 2.264887 6.244100 3.361105 4.106096 36 H 2.451175 7.213673 10.600532 6.002525 6.791752 37 H 4.426989 8.676868 11.295927 6.500945 7.200572 38 H 6.776864 10.749098 12.581766 7.894602 8.699201 39 H 7.115726 9.692990 9.660301 5.725952 7.413839 40 H 4.911151 7.321469 7.916533 3.567980 5.590037 41 H 6.561848 4.514926 2.593094 2.248153 3.693863 42 H 8.886862 4.508634 2.599507 5.991042 6.010106 43 H 7.367732 2.559750 4.514045 5.766746 5.367439 44 H 4.110064 2.312893 6.126613 3.364782 2.072521 45 H 3.472006 3.844045 6.735874 2.718544 2.046183 46 H 4.221933 4.646853 5.538522 2.603278 5.143160 47 H 3.518580 4.379709 6.626980 3.932859 5.938334 48 H 4.645939 3.475777 4.927485 3.337078 5.216348 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425393 6.386718 0.000000 9 N 9.077186 11.152979 7.617034 0.000000 10 C 1.321581 1.358163 5.705356 9.840610 0.000000 11 C 2.203459 1.321926 5.619711 11.234721 2.086501 12 C 2.430145 3.594924 3.343253 9.958544 3.466441 13 C 3.268886 4.341830 2.936435 9.933075 4.233636 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704049 6.832743 3.156639 10.327849 6.706618 16 C 4.708200 6.396357 1.304223 8.880047 5.965777 17 C 5.992455 7.999199 2.304994 7.760226 7.312935 18 C 5.202800 7.317351 1.376159 6.856218 6.506631 19 C 8.147497 10.283131 6.471358 1.163318 8.997984 20 C 5.569573 7.799487 2.454855 5.389542 6.791131 21 C 6.456279 8.713655 3.724394 4.831521 7.641308 22 C 7.169023 9.423219 4.867726 3.508992 8.243099 23 C 7.100873 9.303346 5.075132 2.592301 8.073277 24 C 6.302585 8.450181 4.238818 3.509436 7.269216 25 C 5.486541 7.659489 2.858237 4.832346 6.587886 26 C 3.959592 4.231497 4.394711 11.254135 4.543492 27 C 4.288989 4.257672 5.157695 11.403996 4.594829 28 C 5.353799 4.782495 6.512635 12.713144 5.406091 29 C 6.054507 5.257243 7.186389 13.811064 6.098969 30 C 5.826221 5.231659 6.663282 13.696180 6.059594 31 C 4.848659 4.738717 5.331459 12.483467 5.332374 32 H 2.100572 2.150609 6.330429 9.538998 1.081648 33 H 3.230984 2.150299 6.102730 12.178316 3.146631 34 H 3.239368 4.986435 1.873637 8.084747 4.352721 35 H 5.084337 6.086386 3.317777 10.925054 6.119327 36 H 6.856178 8.890908 3.348953 7.721970 8.166016 37 H 6.818420 9.037468 4.065940 5.637459 8.033593 38 H 7.989336 10.229637 5.828166 3.489829 9.034591 39 H 6.575483 8.599410 4.881095 3.491045 7.413998 40 H 5.105409 7.156268 2.511320 5.648468 6.174160 41 H 4.074530 4.326776 4.903110 10.588657 4.388467 42 H 6.991857 5.963090 8.262732 14.809048 6.906781 43 H 6.631268 5.922489 7.425803 14.614669 6.844011 44 H 3.262286 3.968151 4.053127 10.891615 4.125010 45 H 2.526150 4.200786 2.744777 9.134468 3.761678 46 H 5.590163 6.851051 2.959527 9.580958 6.574126 47 H 6.616995 7.836559 3.473133 10.541917 7.684213 48 H 6.029466 6.810228 4.157805 11.271592 6.880551 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323893 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810790 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953079 2.505770 1.501871 2.481056 17 C 7.162046 4.732494 4.781465 3.914705 4.691986 18 C 6.617676 4.331325 4.226762 3.662040 4.345549 19 C 10.276613 8.882836 8.851084 8.889262 9.228540 20 C 7.318175 5.298784 5.225765 4.916219 5.464047 21 C 8.292591 6.322780 6.462312 6.129743 6.764066 22 C 9.163279 7.398758 7.523036 7.323994 7.872311 23 C 9.165387 7.597205 7.555394 7.514811 7.903338 24 C 8.293623 6.771894 6.533126 6.569727 6.831542 25 C 7.327821 5.581759 5.284440 5.209910 5.523919 26 C 3.187209 2.502790 1.520213 2.534750 3.001530 27 C 3.555860 3.558561 2.529320 3.631785 3.688255 28 C 4.184573 4.691407 3.804238 4.784256 4.697968 29 C 4.495100 5.048621 4.346950 5.135725 5.138537 30 C 4.203055 4.366668 3.844397 4.425734 4.666692 31 C 3.554302 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453659 5.157673 6.595073 7.551890 33 H 1.080665 2.847929 3.525251 4.801868 5.820947 34 H 4.360300 2.662467 1.921360 2.473356 3.050389 35 H 4.864623 2.745435 2.170178 1.093068 2.158276 36 H 8.080579 5.685854 5.840303 4.953290 5.697780 37 H 8.532647 6.468025 6.753784 6.299235 7.052740 38 H 9.994890 8.253493 8.482995 8.258004 8.858137 39 H 8.549827 7.241494 6.880638 7.045291 7.165088 40 H 6.794023 5.116319 4.578768 4.582251 4.736413 41 H 3.860284 3.802166 2.722791 3.875186 3.838272 42 H 5.319185 6.093752 5.431267 6.189514 6.109931 43 H 4.867411 5.049420 4.694513 5.099549 5.380124 44 H 2.728880 1.090528 2.193457 2.811997 4.226492 45 H 3.310095 1.091126 2.181745 2.752683 4.187712 46 H 5.986668 4.210568 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850550 6.217454 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201587 7.933836 12.642359 9.045035 31 C 4.513858 6.829840 6.574511 11.406908 7.713147 32 H 6.755946 7.922150 7.025871 8.792142 7.098750 33 H 5.677228 7.564789 7.155650 11.189761 8.006924 34 H 2.414120 4.133191 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746924 2.727942 4.584455 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766757 4.026796 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237090 9.648540 6.840814 42 H 7.644921 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765169 8.638858 13.542564 9.826035 44 H 3.360259 5.081018 4.953750 9.799815 6.063661 45 H 2.558338 3.871794 3.485467 8.044568 4.414992 46 H 2.756293 4.798093 4.169254 8.518654 5.050778 47 H 2.703065 4.532845 4.421249 9.433379 5.597159 48 H 3.435157 5.726939 5.397136 10.189863 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968309 9.000090 8.949854 7.850095 6.650126 27 C 8.627743 9.521514 9.269801 8.058642 6.990216 28 C 10.014043 10.905856 10.628785 9.396881 8.355508 29 C 10.780563 11.773505 11.623182 10.445106 9.320362 30 C 10.267460 11.363722 11.377371 10.291980 9.074172 31 C 8.911802 10.034678 10.111073 9.076999 7.824287 32 H 7.857799 8.289050 8.012382 7.262602 6.775681 33 H 9.011308 9.968473 10.027321 9.136200 8.088057 34 H 5.030845 5.921349 5.768618 4.661699 3.471571 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940021 4.261493 5.278809 5.290273 4.290409 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175343 8.952793 8.569350 7.307114 6.342396 42 H 11.859154 12.839650 12.659853 11.461983 10.360774 43 H 11.003040 12.152176 12.248667 11.208367 9.957002 44 H 7.009256 8.164453 8.485023 7.726639 6.497991 45 H 5.333801 6.431460 6.739751 6.042071 4.861281 46 H 6.415248 7.394211 7.256320 6.089859 4.862512 47 H 6.811414 7.960730 8.092707 7.110420 5.798603 48 H 7.818390 8.910807 8.889411 7.764957 6.488747 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382791 2.726834 2.397688 1.386489 32 H 5.510002 5.415643 6.192532 6.978502 7.052468 33 H 3.027622 3.504131 3.871791 3.856806 3.417806 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047874 5.008923 5.062023 4.101708 36 H 7.271857 8.290300 9.587220 10.018906 9.199185 37 H 8.272491 9.073942 10.447279 11.099682 10.461627 38 H 9.975702 10.540541 11.925853 12.764757 12.310672 39 H 8.076090 8.098273 9.380653 10.521400 10.511084 40 H 5.840851 6.068449 7.411630 8.423094 8.265753 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906604 4.958912 4.029723 45 H 3.453155 4.465316 5.684100 6.108455 5.413442 46 H 3.330106 3.685639 4.786440 5.491673 5.258173 47 H 4.009356 4.749066 5.679869 6.002825 5.434006 48 H 2.665144 3.207547 3.967100 4.283930 3.886534 31 32 33 34 35 31 C 0.000000 32 H 6.367479 0.000000 33 H 2.967397 4.162700 0.000000 34 H 4.428420 4.980545 4.932108 0.000000 35 H 2.821926 7.100080 4.716064 3.479359 0.000000 36 H 7.828973 8.726854 8.489344 5.173015 5.219205 37 H 9.082134 8.318491 9.186188 5.559768 6.815243 38 H 10.966865 9.037780 10.804991 6.943628 8.936746 39 H 9.374902 7.315685 9.416738 4.961804 8.060794 40 H 7.074134 6.428982 7.512127 2.703599 5.604224 41 H 3.371227 5.059654 4.087987 3.175954 4.531265 42 H 3.392061 7.736198 4.618917 6.934166 6.071246 43 H 2.137743 7.857211 3.942990 6.552919 4.572526 44 H 2.796427 5.163139 2.685918 3.641471 2.566115 45 H 4.096032 4.612445 3.793743 2.552435 3.055020 46 H 4.260371 7.308491 6.156644 2.616852 3.063772 47 H 4.433688 8.528813 6.746340 3.864066 2.517577 48 H 3.080086 7.765513 5.621151 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757200 4.302147 4.962720 2.477870 0.000000 41 H 8.186046 8.732868 9.992840 7.244906 5.378734 42 H 11.087039 12.184209 13.835374 11.496073 9.443895 43 H 9.714277 11.113970 13.068399 11.479275 9.188707 44 H 5.967026 7.011909 8.965494 8.253135 6.074422 45 H 4.770638 5.427608 7.243587 6.627011 4.574467 46 H 5.814316 6.861341 8.425340 6.309369 3.968365 47 H 5.432843 7.012126 8.900829 7.515772 5.117360 48 H 6.732159 8.111853 9.907823 8.018683 5.635094 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955480 4.508719 0.000000 45 H 4.539948 7.164071 6.067128 1.773242 0.000000 46 H 3.523954 6.455657 6.093240 4.759034 4.400001 47 H 4.917072 6.926147 6.014928 4.912508 4.844439 48 H 3.562912 5.188884 4.586889 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327420 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970621473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426586790 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.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 4.00D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2255 855. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2950 2745. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000268 -0.000002997 -0.000001955 2 9 -0.000000476 -0.000001572 -0.000000813 3 9 0.000002070 0.000002701 0.000001348 4 8 0.000000633 0.000000651 0.000000548 5 7 -0.000001871 0.000000627 0.000000930 6 7 -0.000002444 0.000001568 0.000001364 7 7 -0.000002857 0.000002317 0.000002037 8 7 0.000000493 -0.000000860 -0.000000628 9 7 0.000000141 0.000001869 0.000001226 10 6 -0.000002665 0.000002133 0.000001934 11 6 -0.000002382 0.000001076 0.000001046 12 6 -0.000001404 -0.000000209 0.000000089 13 6 0.000000066 -0.000000201 -0.000000127 14 6 0.000000786 -0.000001225 -0.000001003 15 6 0.000002301 -0.000001206 -0.000001255 16 6 0.000000411 -0.000001594 -0.000001036 17 6 -0.000000295 -0.000002609 -0.000001525 18 6 0.000000029 -0.000001429 -0.000001034 19 6 0.000000008 0.000001331 0.000000789 20 6 0.000000018 -0.000000720 -0.000000529 21 6 -0.000000689 -0.000001156 -0.000000513 22 6 -0.000000803 -0.000000398 -0.000000122 23 6 0.000000145 0.000000610 0.000000341 24 6 0.000000796 0.000001047 0.000000507 25 6 0.000000747 0.000000399 0.000000104 26 6 0.000000465 0.000000225 -0.000000034 27 6 0.000001077 0.000001326 0.000000677 28 6 0.000001657 0.000001602 0.000000653 29 6 0.000001091 0.000000940 0.000000393 30 6 0.000000392 -0.000000136 -0.000000164 31 6 0.000000282 -0.000000572 -0.000000330 32 1 -0.000002983 0.000003042 0.000002572 33 1 -0.000002275 0.000000713 0.000000895 34 1 0.000000535 0.000000532 0.000000090 35 1 0.000000377 -0.000001948 -0.000001332 36 1 -0.000000768 -0.000003179 -0.000001903 37 1 -0.000001319 -0.000001968 -0.000000990 38 1 -0.000001262 -0.000000781 -0.000000247 39 1 0.000001366 0.000001897 0.000000938 40 1 0.000001330 0.000000675 0.000000211 41 1 0.000001464 0.000001889 0.000000902 42 1 0.000001401 0.000001229 0.000000482 43 1 0.000000185 -0.000000743 -0.000000522 44 1 -0.000001825 -0.000001005 -0.000000267 45 1 -0.000001714 -0.000000692 -0.000000136 46 1 0.000002700 -0.000000399 -0.000000785 47 1 0.000002734 -0.000001880 -0.000001744 48 1 0.000002602 -0.000000919 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003179 RMS 0.000001353 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 0.000000048 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= 1.09D-11 DEPred=-1.03D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-3.40989041D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 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-0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000021 0.000004 NO Predicted change in Energy=-1.065108D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983389 6.705346 2 9 0 -2.015821 10.796391 2.824373 3 9 0 2.461906 9.478492 0.052737 4 8 0 1.049063 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107067 10.873409 5.928142 7 7 0 2.704442 12.485586 4.457016 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815247 4.266435 11.913518 10 6 0 3.051368 11.696185 5.506346 11 6 0 1.457802 12.111880 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084435 9.167519 4.203923 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446649 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201484 7.296351 8.061289 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211703 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089775 6.418178 10.052226 22 6 0 0.857428 5.854167 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252416 5.352685 8.964999 25 6 0 1.295658 5.915993 8.134338 26 6 0 0.061837 9.644873 2.768031 27 6 0 1.202550 9.324513 2.032176 28 6 0 1.349008 9.801974 0.737666 29 6 0 0.392144 10.601094 0.127931 30 6 0 -0.751300 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144772 32 1 0 4.023662 11.731597 5.978949 33 1 0 0.798768 12.498483 3.461010 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955947 4.124738 36 1 0 -2.739598 7.103862 8.978921 37 1 0 -0.985782 6.852601 10.484247 38 1 0 0.697618 5.833801 11.965113 39 1 0 3.164674 4.936662 8.549747 40 1 0 1.455249 5.938340 7.061680 41 1 0 1.971919 8.707467 2.479581 42 1 0 0.541090 10.957475 -0.885619 43 1 0 -1.532122 11.548537 0.425907 44 1 0 -0.974360 11.057413 4.872948 45 1 0 -0.277747 10.078347 6.176999 46 1 0 -0.497671 6.482884 3.650286 47 1 0 -2.273078 6.493710 3.600654 48 1 0 -1.346260 7.412246 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622498 4.241475 4.795728 0.000000 5 N 5.413712 3.860097 5.492014 2.826806 0.000000 6 N 5.915545 5.161155 6.049140 3.047873 1.349132 7 N 7.603649 5.272550 5.338456 4.413818 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349740 9 N 9.344982 12.619597 13.025944 8.920143 10.071277 10 C 7.196424 5.803362 5.916712 3.989204 2.080706 11 C 6.559598 3.969760 5.035151 3.750534 1.344824 12 C 4.052616 3.006065 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744741 3.803340 5.649022 2.946299 5.024929 16 C 1.735412 4.199870 7.172930 2.922786 4.249574 17 C 1.715008 6.301590 9.520811 4.941144 5.873329 18 C 2.541795 6.309948 8.755334 4.027015 5.291357 19 C 8.184294 11.505241 12.136654 7.887249 9.074466 20 C 3.980050 7.583431 9.425498 4.684663 5.985487 21 C 4.700577 8.667195 10.764125 5.997309 6.957305 22 C 6.075184 9.887780 11.541244 6.875766 7.859537 23 C 6.759742 10.151651 11.114075 6.677721 7.912891 24 C 6.290350 9.249814 9.823166 5.530465 7.073631 25 C 4.973048 7.935988 8.908637 4.401229 6.062589 26 C 5.254619 2.376095 3.627787 2.357451 2.959187 27 C 6.423532 3.626557 2.351142 2.646961 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848039 3.620392 2.355802 4.946216 5.047406 30 C 6.926009 2.346963 3.614025 4.796701 4.630442 31 C 5.593398 1.355755 4.073021 3.684327 3.624070 32 H 7.990434 6.877595 6.529591 4.707145 3.122692 33 H 6.731209 3.350273 4.847958 4.242463 2.133606 34 H 4.078723 4.769511 5.746850 0.978721 3.233342 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213673 10.600532 6.002527 6.791753 37 H 4.426988 8.676874 11.295940 6.500955 7.200581 38 H 6.776863 10.749101 12.581780 7.894611 8.699201 39 H 7.115727 9.692980 9.660295 5.725942 7.413797 40 H 4.911154 7.321459 7.916522 3.567964 5.589994 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886859 4.508634 2.599507 5.991044 6.010127 43 H 7.367731 2.559751 4.514045 5.766747 5.367455 44 H 4.110085 2.312885 6.126610 3.364782 2.072522 45 H 3.472008 3.844033 6.735882 2.718548 2.046182 46 H 4.221926 4.646855 5.538513 2.603281 5.143157 47 H 3.518569 4.379710 6.626969 3.932861 5.938333 48 H 4.645934 3.475780 4.927474 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425370 6.386694 0.000000 9 N 9.077153 11.152926 7.617036 0.000000 10 C 1.321581 1.358163 5.705329 9.840556 0.000000 11 C 2.203459 1.321926 5.619694 11.234686 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268895 4.341827 2.936434 9.933076 4.233642 14 C 4.598705 5.838929 2.467103 10.019529 5.690470 15 C 5.704055 6.832742 3.156643 10.327855 6.706622 16 C 4.708186 6.396348 1.304223 8.880048 5.965763 17 C 5.992435 7.999191 2.304994 7.760226 7.312915 18 C 5.202775 7.317330 1.376159 6.856218 6.506602 19 C 8.147463 10.283080 6.471359 1.163318 8.997932 20 C 5.569543 7.799455 2.454855 5.389543 6.791093 21 C 6.456258 8.713637 3.724396 4.831521 7.641280 22 C 7.168999 9.423193 4.867727 3.508992 8.243064 23 C 7.100839 9.303299 5.075133 2.592301 8.073226 24 C 6.302541 8.450120 4.238818 3.509437 7.269154 25 C 5.486498 7.659434 2.858236 4.832347 6.587828 26 C 3.959618 4.231511 4.394710 11.254138 4.543517 27 C 4.289030 4.257688 5.157694 11.404002 4.594868 28 C 5.353846 4.782524 6.512634 12.713151 5.406142 29 C 6.054550 5.257282 7.186386 13.811068 6.099021 30 C 5.826252 5.231697 6.663279 13.696182 6.059636 31 C 4.848682 4.738743 5.331457 12.483467 5.332404 32 H 2.100572 2.150610 6.330398 9.538930 1.081648 33 H 3.230984 2.150300 6.102717 12.178286 3.146632 34 H 3.239361 4.986409 1.873634 8.084749 4.352703 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856158 8.890903 3.348953 7.721971 8.165996 37 H 6.818409 9.037466 4.065943 5.637458 8.033579 38 H 7.989318 10.229619 5.828168 3.489828 9.034564 39 H 6.575432 8.599333 4.881095 3.491046 7.413924 40 H 5.105358 7.156200 2.511319 5.648468 6.174094 41 H 4.074573 4.326779 4.903109 10.588664 4.388502 42 H 6.991902 5.963134 8.262730 14.809053 6.906838 43 H 6.631296 5.922531 7.425801 14.614670 6.844052 44 H 3.262282 3.968156 4.053133 10.891617 4.125010 45 H 2.526141 4.200784 2.744772 9.134471 3.761672 46 H 5.590170 6.851042 2.959531 9.580966 6.574127 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029479 6.810233 4.157808 11.271599 6.880564 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732502 4.781468 3.914705 4.691982 18 C 6.617665 4.331328 4.226764 3.662040 4.345549 19 C 10.276580 8.882834 8.851085 8.889264 9.228545 20 C 7.318156 5.298785 5.225766 4.916220 5.464049 21 C 8.292587 6.322790 6.462319 6.129745 6.764066 22 C 9.163267 7.398766 7.523042 7.323996 7.872313 23 C 9.165357 7.597204 7.555395 7.514812 7.903343 24 C 8.293578 6.771884 6.533122 6.569728 6.831550 25 C 7.327779 5.581748 5.284434 5.209910 5.523926 26 C 3.187210 2.502791 1.520213 2.534748 3.001528 27 C 3.555854 3.558565 2.529320 3.631781 3.688249 28 C 4.184577 4.691411 3.804238 4.784252 4.697961 29 C 4.495115 5.048623 4.346950 5.135721 5.138530 30 C 4.203076 4.366668 3.844396 4.425732 4.666689 31 C 3.554317 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551896 33 H 1.080665 2.847931 3.525236 4.801866 5.820936 34 H 4.360274 2.662464 1.921359 2.473355 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080587 5.685863 5.840306 4.953290 5.697775 37 H 8.532660 6.468044 6.753795 6.299238 7.052737 38 H 9.994887 8.253506 8.483004 8.258007 8.858137 39 H 8.549768 7.241477 6.880629 7.045291 7.165098 40 H 6.793967 5.116299 4.578755 4.582250 4.736424 41 H 3.860269 3.802171 2.722792 3.875183 3.838266 42 H 5.319201 6.093754 5.431267 6.189509 6.109924 43 H 4.867436 5.049419 4.694512 5.099547 5.380122 44 H 2.728889 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760415 2.481901 3.717278 1.402952 26 C 3.850549 6.217455 5.715872 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420478 7.309296 28 C 6.129235 8.515844 7.875813 11.752683 8.693910 29 C 6.577102 8.976993 8.524247 12.810472 9.495459 30 C 5.864675 8.201586 7.933835 12.642360 9.045035 31 C 4.513856 6.829841 6.574511 11.406908 7.713146 32 H 6.755929 7.922120 7.025834 8.792075 7.098701 33 H 5.677229 7.564804 7.155648 11.189733 8.006912 34 H 2.414118 4.133192 3.109911 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862469 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648546 6.840816 42 H 7.644917 10.048517 9.604234 13.825683 10.568112 43 H 6.509879 8.765169 8.638857 13.542564 9.826034 44 H 3.360270 5.081037 4.953762 9.799818 6.063670 45 H 2.558332 3.871798 3.485468 8.044571 4.414994 46 H 2.756293 4.798088 4.169254 8.518661 5.050780 47 H 2.703064 4.532838 4.421248 9.433385 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968315 9.000096 8.949856 7.850091 6.650121 27 C 8.627751 9.521522 9.269804 8.058639 6.990211 28 C 10.014051 10.905865 10.628789 9.396879 8.355504 29 C 10.780570 11.773512 11.623185 10.445103 9.320357 30 C 10.267465 11.363727 11.377371 10.291976 9.074167 31 C 8.911807 10.034682 10.111073 9.076994 7.824281 32 H 7.857759 8.289002 8.012319 7.262529 6.775615 33 H 9.011312 9.968470 10.027297 9.136160 8.088020 34 H 5.030851 5.921354 5.768619 4.661695 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261491 5.278810 5.290275 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175353 8.952803 8.569355 7.307112 6.342392 42 H 11.859160 12.839657 12.659856 11.461980 10.360769 43 H 11.003044 12.152180 12.248667 11.208363 9.956997 44 H 7.009274 8.164468 8.485028 7.726635 6.497988 45 H 5.333813 6.431471 6.739754 6.042065 4.861273 46 H 6.415248 7.394214 7.256326 6.089868 4.862521 47 H 6.811410 7.960729 8.092713 7.110431 5.798614 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510034 5.415693 6.192598 6.978566 7.052517 33 H 3.027603 3.504096 3.871760 3.856792 3.417809 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271858 8.290301 9.587220 10.018905 9.199185 37 H 8.272501 9.073955 10.447291 11.099692 10.461636 38 H 9.975711 10.540553 11.925866 12.764767 12.310680 39 H 8.076082 8.098265 9.380646 10.521393 10.511076 40 H 5.840839 6.068438 7.411620 8.423084 8.265744 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958906 4.029716 45 H 3.453155 4.465322 5.684105 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491668 5.258170 47 H 4.009353 4.749059 5.679861 6.002817 5.434002 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367513 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980530 4.932079 0.000000 35 H 2.821924 7.100082 4.716076 3.479358 0.000000 36 H 7.828974 8.726823 8.489364 5.173016 5.219205 37 H 9.082143 8.318464 9.186211 5.559777 6.815246 38 H 10.966872 9.037739 10.804998 6.943635 8.936748 39 H 9.374894 7.315600 9.416682 4.961797 8.060793 40 H 7.074124 6.428909 7.512075 2.703585 5.604223 41 H 3.371227 5.059702 4.087944 3.175957 4.531262 42 H 3.392060 7.736270 4.618905 6.934167 6.071241 43 H 2.137743 7.857259 3.943006 6.552919 4.572523 44 H 2.796421 5.163136 2.685932 3.641472 2.566121 45 H 4.096027 4.612437 3.793749 2.552435 3.055009 46 H 4.260371 7.308496 6.156624 2.616858 3.063773 47 H 4.433686 8.528815 6.746335 3.864069 2.517577 48 H 3.080085 7.765530 5.621139 3.718297 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304075 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992853 7.244899 5.378722 42 H 11.087037 12.184219 13.835384 11.496066 9.443886 43 H 9.714277 11.113978 13.068405 11.479267 9.188699 44 H 5.967047 7.011937 8.965513 8.253123 6.074410 45 H 4.770644 5.427628 7.243602 6.627000 4.574450 46 H 5.814310 6.861338 8.425341 6.309381 3.968379 47 H 5.432834 7.012117 8.900825 7.515788 5.117378 48 H 6.732154 8.111852 9.907824 8.018693 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955475 4.508711 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523947 6.455651 6.093239 4.759040 4.400000 47 H 4.917065 6.926138 6.014924 4.912514 4.844433 48 H 3.562904 5.188875 4.586887 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970034103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425999789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000012 -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 3.33D-15 for 928. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2988 2517. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3149. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2355 79. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000207 -0.000003045 -0.000001864 2 9 -0.000000503 -0.000001536 -0.000000994 3 9 0.000002202 0.000002688 0.000001270 4 8 0.000000607 0.000000883 0.000000199 5 7 -0.000002106 0.000000837 0.000000721 6 7 -0.000002075 0.000001306 0.000001307 7 7 -0.000002814 0.000002120 0.000001710 8 7 0.000000315 -0.000000929 -0.000000669 9 7 0.000000059 0.000001890 0.000001153 10 6 -0.000002787 0.000002319 0.000002225 11 6 -0.000002432 0.000001161 0.000001391 12 6 -0.000001410 -0.000000484 0.000000021 13 6 0.000000196 -0.000000082 -0.000000136 14 6 0.000000739 -0.000001317 -0.000000941 15 6 0.000002303 -0.000001026 -0.000001078 16 6 0.000000377 -0.000001686 -0.000001176 17 6 -0.000000426 -0.000002562 -0.000001624 18 6 0.000000042 -0.000001406 -0.000000836 19 6 0.000000142 0.000001317 0.000000865 20 6 0.000000007 -0.000000716 -0.000000410 21 6 -0.000000725 -0.000001089 -0.000000666 22 6 -0.000000571 -0.000000519 -0.000000183 23 6 -0.000000040 0.000000661 0.000000440 24 6 0.000000762 0.000001046 0.000000527 25 6 0.000000742 0.000000355 0.000000095 26 6 0.000000568 0.000000202 0.000000104 27 6 0.000001258 0.000001285 0.000000561 28 6 0.000001314 0.000001672 0.000000881 29 6 0.000001192 0.000000925 0.000000339 30 6 0.000000524 -0.000000172 -0.000000206 31 6 0.000000092 -0.000000442 -0.000000352 32 1 -0.000002976 0.000003055 0.000002510 33 1 -0.000002251 0.000000728 0.000000943 34 1 0.000000578 0.000000381 0.000000271 35 1 0.000000346 -0.000001985 -0.000001325 36 1 -0.000000667 -0.000003196 -0.000001896 37 1 -0.000001318 -0.000001935 -0.000000993 38 1 -0.000001252 -0.000000763 -0.000000253 39 1 0.000001356 0.000001881 0.000000957 40 1 0.000001314 0.000000695 0.000000161 41 1 0.000001464 0.000001873 0.000000933 42 1 0.000001375 0.000001221 0.000000543 43 1 0.000000161 -0.000000751 -0.000000510 44 1 -0.000001827 -0.000001024 -0.000000311 45 1 -0.000001699 -0.000000578 -0.000000035 46 1 0.000002721 -0.000000411 -0.000000797 47 1 0.000002724 -0.000001926 -0.000001763 48 1 0.000002608 -0.000000920 -0.000001108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003196 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000044 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -2.77D-11 DEPred=-1.07D-11 R= 2.60D+00 Trust test= 2.60D+00 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.45536744D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976484D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 -0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 -0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 -0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 -0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 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D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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=-6.244305D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983395 6.705351 2 9 0 -2.015820 10.796386 2.824369 3 9 0 2.461922 9.478501 0.052751 4 8 0 1.049063 8.394233 4.505522 5 7 0 1.083580 11.158344 5.096596 6 7 0 2.107078 10.873412 5.928115 7 7 0 2.704417 12.485609 4.456996 8 7 0 -0.529294 7.361545 6.476197 9 7 0 3.815242 4.266421 11.913516 10 6 0 3.051366 11.696199 5.506312 11 6 0 1.457775 12.111899 4.225239 12 6 0 -0.144641 10.403713 5.144058 13 6 0 -0.084434 9.167517 4.203926 14 6 0 -1.387740 8.321466 4.371864 15 6 0 -1.376295 7.099204 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201484 7.296356 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016498 4.738410 11.211702 20 6 0 0.111993 6.451373 8.664039 21 6 0 -0.089770 6.418186 10.052230 22 6 0 0.857432 5.854172 10.892030 23 6 0 2.034938 5.317648 10.349718 24 6 0 2.252405 5.352664 8.964997 25 6 0 1.295648 5.915975 8.134337 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202558 9.324516 2.032185 28 6 0 1.349020 9.801979 0.737676 29 6 0 0.392156 10.601097 0.127937 30 6 0 -0.751291 10.927086 0.851524 31 6 0 -0.895472 10.448475 2.144773 32 1 0 4.023668 11.731612 5.978898 33 1 0 0.798726 12.498506 3.461024 34 1 0 0.851651 7.943409 5.351502 35 1 0 -2.242822 8.955943 4.124739 36 1 0 -2.739596 7.103871 8.978927 37 1 0 -0.985771 6.852620 10.484252 38 1 0 0.697627 5.833815 11.965116 39 1 0 3.164658 4.936630 8.549745 40 1 0 1.455234 5.938315 7.061679 41 1 0 1.971927 8.707472 2.479592 42 1 0 0.541106 10.957480 -0.885612 43 1 0 -1.532113 11.548535 0.425907 44 1 0 -0.974365 11.057405 4.872956 45 1 0 -0.277738 10.078345 6.177003 46 1 0 -0.497667 6.482882 3.650289 47 1 0 -2.273074 6.493706 3.600655 48 1 0 -1.346256 7.412244 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413710 3.860092 5.492000 2.826812 0.000000 6 N 5.915556 5.161149 6.049099 3.047867 1.349132 7 N 7.603647 5.272531 5.338434 4.413832 2.190396 8 N 2.553814 5.229124 7.395238 2.727859 4.349752 9 N 9.344982 12.619600 13.025936 8.920142 10.071294 10 C 7.196432 5.803349 5.916668 3.989208 2.080706 11 C 6.559589 3.969745 5.035152 3.750553 1.344824 12 C 4.052610 3.006070 5.794100 2.422946 1.442306 13 C 4.016748 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744746 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199872 7.172932 2.922787 4.249579 17 C 1.715008 6.301591 9.520812 4.941143 5.873331 18 C 2.541795 6.309951 8.755333 4.027015 5.291365 19 C 8.184294 11.505244 12.136647 7.887248 9.074483 20 C 3.980050 7.583434 9.425495 4.684663 5.985500 21 C 4.700578 8.667195 10.764118 5.997305 6.957309 22 C 6.075185 9.887781 11.541236 6.875762 7.859544 23 C 6.759742 10.151654 11.114070 6.677720 7.912907 24 C 6.290350 9.249820 9.823165 5.530469 7.073655 25 C 4.973047 7.935993 8.908638 4.401234 6.062613 26 C 5.254619 2.376096 3.627787 2.357450 2.959180 27 C 6.423533 3.626557 2.351142 2.646958 3.573191 28 C 7.602386 4.082313 1.346221 4.033410 4.572786 29 C 7.848042 3.620391 2.355802 4.946214 5.047392 30 C 6.926010 2.346963 3.614024 4.796700 4.630429 31 C 5.593399 1.355755 4.073021 3.684327 3.624061 32 H 7.990447 6.877581 6.529531 4.707144 3.122693 33 H 6.731191 3.350255 4.847987 4.242488 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233353 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213675 10.600532 6.002526 6.791754 37 H 4.426989 8.676871 11.295931 6.500948 7.200577 38 H 6.776864 10.749100 12.581769 7.894605 8.699203 39 H 7.115726 9.692987 9.660297 5.725949 7.413827 40 H 4.911152 7.321466 7.916528 3.567975 5.590025 41 H 6.561847 4.514926 2.593094 2.248153 3.693866 42 H 8.886862 4.508634 2.599507 5.991042 6.010111 43 H 7.367733 2.559750 4.514045 5.766746 5.367443 44 H 4.110070 2.312892 6.126613 3.364782 2.072521 45 H 3.472008 3.844043 6.735876 2.718545 2.046183 46 H 4.221931 4.646853 5.538519 2.603279 5.143159 47 H 3.518576 4.379709 6.626977 3.932860 5.938334 48 H 4.645938 3.475777 4.927483 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425388 6.386712 0.000000 9 N 9.077179 11.152967 7.617035 0.000000 10 C 1.321581 1.358163 5.705350 9.840598 0.000000 11 C 2.203459 1.321926 5.619708 11.234713 2.086501 12 C 2.430144 3.594924 3.343253 9.958544 3.466440 13 C 3.268889 4.341829 2.936435 9.933075 4.233638 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704050 6.832742 3.156640 10.327850 6.706619 16 C 4.708198 6.396355 1.304223 8.880048 5.965774 17 C 5.992452 7.999198 2.304994 7.760226 7.312932 18 C 5.202795 7.317347 1.376159 6.856218 6.506625 19 C 8.147490 10.283120 6.471359 1.163318 8.997973 20 C 5.569567 7.799480 2.454855 5.389543 6.791123 21 C 6.456276 8.713654 3.724395 4.831521 7.641304 22 C 7.169019 9.423215 4.867726 3.508992 8.243093 23 C 7.100866 9.303336 5.075132 2.592301 8.073266 24 C 6.302574 8.450166 4.238818 3.509436 7.269200 25 C 5.486530 7.659476 2.858236 4.832346 6.587871 26 C 3.959598 4.231500 4.394711 11.254136 4.543497 27 C 4.288999 4.257675 5.157695 11.403997 4.594837 28 C 5.353810 4.782501 6.512635 12.713145 5.406103 29 C 6.054517 5.257251 7.186388 13.811064 6.098981 30 C 5.826228 5.231667 6.663281 13.696180 6.059603 31 C 4.848665 4.738722 5.331459 12.483467 5.332381 32 H 2.100572 2.150610 6.330422 9.538983 1.081648 33 H 3.230984 2.150299 6.102727 12.178309 3.146632 34 H 3.239367 4.986428 1.873636 8.084747 4.352717 35 H 5.084337 6.086388 3.317777 10.925054 6.119328 36 H 6.856175 8.890908 3.348953 7.721970 8.166013 37 H 6.818421 9.037471 4.065941 5.637459 8.033593 38 H 7.989335 10.229636 5.828167 3.489829 9.034588 39 H 6.575469 8.599389 4.881095 3.491045 7.413979 40 H 5.105395 7.156249 2.511320 5.648467 6.174142 41 H 4.074540 4.326776 4.903109 10.588657 4.388475 42 H 6.991867 5.963099 8.262732 14.809048 6.906794 43 H 6.631274 5.922498 7.425803 14.614669 6.844020 44 H 3.262285 3.968152 4.053128 10.891615 4.125010 45 H 2.526148 4.200786 2.744777 9.134469 3.761677 46 H 5.590165 6.851048 2.959528 9.580960 6.574126 47 H 6.616995 7.836559 3.473134 10.541918 7.684213 48 H 6.029469 6.810229 4.157806 11.271594 6.880554 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413363 2.953080 2.505770 1.501871 2.481056 17 C 7.162048 4.732497 4.781466 3.914705 4.691984 18 C 6.617674 4.331327 4.226763 3.662040 4.345549 19 C 10.276605 8.882835 8.851084 8.889262 9.228541 20 C 7.318171 5.298785 5.225766 4.916219 5.464047 21 C 8.292592 6.322784 6.462314 6.129744 6.764066 22 C 9.163278 7.398761 7.523038 7.323995 7.872311 23 C 9.165381 7.597205 7.555395 7.514811 7.903339 24 C 8.293612 6.771891 6.533125 6.569727 6.831544 25 C 7.327810 5.581756 5.284438 5.209910 5.523921 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555858 3.558562 2.529320 3.631784 3.688254 28 C 4.184574 4.691408 3.804238 4.784255 4.697966 29 C 4.495103 5.048621 4.346950 5.135724 5.138535 30 C 4.203059 4.366668 3.844397 4.425734 4.666691 31 C 3.554305 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157675 6.595073 7.551892 33 H 1.080665 2.847929 3.525247 4.801867 5.820944 34 H 4.360294 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745435 2.170178 1.093068 2.158276 36 H 8.080582 5.685857 5.840304 4.953290 5.697778 37 H 8.532653 6.468032 6.753788 6.299236 7.052739 38 H 9.994892 8.253498 8.482998 8.258005 8.858137 39 H 8.549811 7.241488 6.880635 7.045291 7.165091 40 H 6.794008 5.116313 4.578764 4.582250 4.736416 41 H 3.860280 3.802167 2.722791 3.875185 3.838270 42 H 5.319188 6.093753 5.431267 6.189513 6.109929 43 H 4.867416 5.049420 4.694513 5.099549 5.380123 44 H 2.728882 1.090528 2.193458 2.811999 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986665 4.210569 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769032 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202886 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752678 8.693908 29 C 6.577105 8.976994 8.524248 12.810469 9.495459 30 C 5.864678 8.201587 7.933836 12.642359 9.045035 31 C 4.513858 6.829841 6.574512 11.406908 7.713147 32 H 6.755943 7.922144 7.025864 8.792127 7.098740 33 H 5.677228 7.564793 7.155650 11.189755 8.006921 34 H 2.414120 4.133192 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611604 2.942187 37 H 4.824489 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409026 39 H 6.175169 5.882377 4.631258 2.673436 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110836 6.237090 9.648540 6.840813 42 H 7.644920 10.048519 9.604235 13.825679 10.568111 43 H 6.509881 8.765170 8.638859 13.542564 9.826035 44 H 3.360262 5.081024 4.953753 9.799816 6.063664 45 H 2.558337 3.871796 3.485468 8.044569 4.414993 46 H 2.756293 4.798092 4.169254 8.518656 5.050779 47 H 2.703064 4.532843 4.421249 9.433380 5.597159 48 H 3.435157 5.726938 5.397136 10.189865 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968311 9.000092 8.949855 7.850093 6.650124 27 C 8.627745 9.521515 9.269801 8.058640 6.990213 28 C 10.014045 10.905858 10.628785 9.396879 8.355506 29 C 10.780565 11.773507 11.623183 10.445105 9.320360 30 C 10.267463 11.363724 11.377371 10.291979 9.074170 31 C 8.911804 10.034679 10.111074 9.076997 7.824285 32 H 7.857792 8.289042 8.012368 7.262585 6.775665 33 H 9.011311 9.968474 10.027315 9.136190 8.088047 34 H 5.030847 5.921351 5.768618 4.661697 3.471569 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290273 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175345 8.952795 8.569350 7.307112 6.342393 42 H 11.859156 12.839652 12.659853 11.461981 10.360772 43 H 11.003042 12.152178 12.248667 11.208366 9.957001 44 H 7.009261 8.164458 8.485024 7.726637 6.497990 45 H 5.333805 6.431464 6.739752 6.042069 4.861278 46 H 6.415248 7.394212 7.256322 6.089862 4.862515 47 H 6.811412 7.960730 8.092709 7.110423 5.798606 48 H 7.818390 8.910808 8.889412 7.764959 6.488749 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510009 5.415655 6.192547 6.978516 7.052479 33 H 3.027617 3.504123 3.871784 3.856803 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008922 5.062022 4.101708 36 H 7.271857 8.290300 9.587220 10.018906 9.199186 37 H 8.272494 9.073946 10.447283 11.099686 10.461630 38 H 9.975704 10.540544 11.925857 12.764760 12.310675 39 H 8.076087 8.098269 9.380649 10.521397 10.511081 40 H 5.840847 6.068444 7.411626 8.423090 8.265750 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906603 4.958912 4.029722 45 H 3.453155 4.465317 5.684101 6.108456 5.413442 46 H 3.330105 3.685636 4.786437 5.491671 5.258172 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665144 3.207546 3.967098 4.283928 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367487 0.000000 33 H 2.967397 4.162700 0.000000 34 H 4.428420 4.980542 4.932101 0.000000 35 H 2.821926 7.100080 4.716066 3.479359 0.000000 36 H 7.828974 8.726849 8.489350 5.173015 5.219205 37 H 9.082138 8.318489 9.186196 5.559771 6.815244 38 H 10.966868 9.037774 10.804995 6.943630 8.936747 39 H 9.374900 7.315663 9.416723 4.961802 8.060794 40 H 7.074131 6.428962 7.512112 2.703594 5.604224 41 H 3.371227 5.059665 4.087977 3.175954 4.531265 42 H 3.392061 7.736214 4.618914 6.934166 6.071245 43 H 2.137743 7.857222 3.942993 6.552919 4.572526 44 H 2.796426 5.163138 2.685922 3.641471 2.566116 45 H 4.096031 4.612443 3.793745 2.552435 3.055017 46 H 4.260371 7.308492 6.156638 2.616854 3.063772 47 H 4.433687 8.528814 6.746338 3.864067 2.517577 48 H 3.080086 7.765517 5.621147 3.718295 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324872 0.000000 38 H 4.727036 2.462672 0.000000 39 H 6.304073 4.963808 4.307660 0.000000 40 H 4.757201 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732871 9.992843 7.244902 5.378729 42 H 11.087039 12.184212 13.835377 11.496069 9.443891 43 H 9.714279 11.113974 13.068402 11.479272 9.188704 44 H 5.967032 7.011918 8.965500 8.253131 6.074418 45 H 4.770641 5.427615 7.243592 6.627007 4.574461 46 H 5.814314 6.861340 8.425340 6.309373 3.968370 47 H 5.432840 7.012123 8.900827 7.515777 5.117366 48 H 6.732158 8.111853 9.907823 8.018686 5.635096 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955480 4.508718 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523951 6.455655 6.093239 4.759035 4.400001 47 H 4.917070 6.926145 6.014927 4.912509 4.844438 48 H 3.562910 5.188882 4.586888 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970151744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426117159 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000008 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2960. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1103 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2380. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2255 855. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000237 -0.000003017 -0.000001936 2 9 -0.000000478 -0.000001573 -0.000000816 3 9 0.000002081 0.000002698 0.000001342 4 8 0.000000638 0.000000666 0.000000505 5 7 -0.000001967 0.000000657 0.000000867 6 7 -0.000002325 0.000001533 0.000001399 7 7 -0.000002890 0.000002272 0.000001998 8 7 0.000000503 -0.000000860 -0.000000659 9 7 0.000000159 0.000001856 0.000001241 10 6 -0.000002688 0.000002162 0.000001970 11 6 -0.000002300 0.000001121 0.000001088 12 6 -0.000001437 -0.000000275 0.000000072 13 6 0.000000110 -0.000000194 -0.000000112 14 6 0.000000773 -0.000001242 -0.000000990 15 6 0.000002306 -0.000001173 -0.000001226 16 6 0.000000375 -0.000001585 -0.000001071 17 6 -0.000000350 -0.000002587 -0.000001544 18 6 -0.000000007 -0.000001428 -0.000000993 19 6 -0.000000151 0.000001434 0.000000641 20 6 0.000000016 -0.000000720 -0.000000505 21 6 -0.000000694 -0.000001153 -0.000000469 22 6 -0.000000650 -0.000000476 -0.000000178 23 6 0.000000183 0.000000580 0.000000422 24 6 0.000000785 0.000001042 0.000000641 25 6 0.000000814 0.000000360 0.000000092 26 6 0.000000448 0.000000232 -0.000000004 27 6 0.000001133 0.000001318 0.000000629 28 6 0.000001603 0.000001619 0.000000681 29 6 0.000001101 0.000000935 0.000000393 30 6 0.000000430 -0.000000144 -0.000000186 31 6 0.000000244 -0.000000544 -0.000000342 32 1 -0.000003002 0.000003046 0.000002555 33 1 -0.000002278 0.000000707 0.000000894 34 1 0.000000542 0.000000508 0.000000122 35 1 0.000000369 -0.000001945 -0.000001336 36 1 -0.000000743 -0.000003185 -0.000001905 37 1 -0.000001332 -0.000001959 -0.000000998 38 1 -0.000001279 -0.000000771 -0.000000271 39 1 0.000001343 0.000001911 0.000000930 40 1 0.000001321 0.000000688 0.000000185 41 1 0.000001465 0.000001886 0.000000909 42 1 0.000001396 0.000001225 0.000000496 43 1 0.000000183 -0.000000746 -0.000000515 44 1 -0.000001840 -0.000000995 -0.000000285 45 1 -0.000001716 -0.000000677 -0.000000110 46 1 0.000002705 -0.000000403 -0.000000787 47 1 0.000002734 -0.000001887 -0.000001747 48 1 0.000002603 -0.000000918 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003185 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000044 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 2.36D-11 DEPred=-6.24D-12 R=-3.79D+00 Trust test=-3.79D+00 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.94448991D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 -0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -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 0.000019 0.000004 NO Predicted change in Energy=-9.039519D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995621 7.983387 6.705346 2 9 0 -2.015820 10.796393 2.824373 3 9 0 2.461903 9.478488 0.052735 4 8 0 1.049062 8.394236 4.505519 5 7 0 1.083587 11.158337 5.096602 6 7 0 2.107066 10.873410 5.928146 7 7 0 2.704447 12.485582 4.457016 8 7 0 -0.529292 7.361553 6.476196 9 7 0 3.815248 4.266437 11.913517 10 6 0 3.051369 11.696183 5.506350 11 6 0 1.457806 12.111877 4.225239 12 6 0 -0.144641 10.403717 5.144054 13 6 0 -0.084436 9.167520 4.203923 14 6 0 -1.387741 8.321470 4.371862 15 6 0 -1.376299 7.099208 3.446650 16 6 0 -1.519537 7.873714 5.799364 17 6 0 -2.201485 7.296349 8.061288 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016503 4.738423 11.211702 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089777 6.418173 10.052226 22 6 0 0.857426 5.854162 10.892027 23 6 0 2.034943 5.317658 10.349718 24 6 0 2.252419 5.352691 8.964999 25 6 0 1.295661 5.915999 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202549 9.324512 2.032175 28 6 0 1.349006 9.801971 0.737665 29 6 0 0.392142 10.601092 0.127929 30 6 0 -0.751300 10.927087 0.851521 31 6 0 -0.895476 10.448479 2.144772 32 1 0 4.023662 11.731596 5.978955 33 1 0 0.798775 12.498478 3.461005 34 1 0 0.851650 7.943416 5.351500 35 1 0 -2.242823 8.955949 4.124739 36 1 0 -2.739599 7.103858 8.978920 37 1 0 -0.985786 6.852590 10.484247 38 1 0 0.697614 5.833791 11.965111 39 1 0 3.164679 4.936674 8.549748 40 1 0 1.455254 5.938351 7.061681 41 1 0 1.971918 8.707466 2.479580 42 1 0 0.541088 10.957472 -0.885621 43 1 0 -1.532123 11.548537 0.425906 44 1 0 -0.974358 11.057416 4.872947 45 1 0 -0.277747 10.078350 6.176998 46 1 0 -0.497673 6.482885 3.650286 47 1 0 -2.273080 6.493712 3.600655 48 1 0 -1.346262 7.412248 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622499 4.241475 4.795728 0.000000 5 N 5.413714 3.860098 5.492017 2.826805 0.000000 6 N 5.915546 5.161156 6.049146 3.047875 1.349132 7 N 7.603651 5.272552 5.338458 4.413815 2.190396 8 N 2.553814 5.229121 7.395236 2.727857 4.349739 9 N 9.344982 12.619597 13.025943 8.920143 10.071275 10 C 7.196425 5.803364 5.916719 3.989204 2.080706 11 C 6.559601 3.969762 5.035151 3.750531 1.344824 12 C 4.052619 3.006065 5.794105 2.422946 1.442306 13 C 4.016751 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900281 2.441551 3.831518 15 C 3.744740 3.803339 5.649020 2.946299 5.024929 16 C 1.735412 4.199871 7.172929 2.922786 4.249574 17 C 1.715008 6.301592 9.520811 4.941144 5.873331 18 C 2.541795 6.309950 8.755333 4.027016 5.291357 19 C 8.184294 11.505241 12.136653 7.887248 9.074464 20 C 3.980050 7.583432 9.425497 4.684663 5.985487 21 C 4.700577 8.667198 10.764127 5.997311 6.957309 22 C 6.075184 9.887782 11.541245 6.875768 7.859540 23 C 6.759743 10.151651 11.114075 6.677720 7.912890 24 C 6.290351 9.249813 9.823163 5.530463 7.073626 25 C 4.973048 7.935986 8.908634 4.401227 6.062584 26 C 5.254620 2.376095 3.627787 2.357451 2.959188 27 C 6.423533 3.626557 2.351142 2.646961 3.573203 28 C 7.602385 4.082314 1.346221 4.033412 4.572801 29 C 7.848040 3.620392 2.355802 4.946215 5.047408 30 C 6.926010 2.346963 3.614025 4.796701 4.630443 31 C 5.593400 1.355755 4.073021 3.684327 3.624072 32 H 7.990434 6.877597 6.529599 4.707146 3.122692 33 H 6.731213 3.350275 4.847952 4.242458 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233340 35 H 2.858691 2.264888 6.244095 3.361105 4.106098 36 H 2.451174 7.213676 10.600532 6.002528 6.791755 37 H 4.426988 8.676878 11.295944 6.500959 7.200589 38 H 6.776863 10.749104 12.581782 7.894613 8.699206 39 H 7.115728 9.692978 9.660290 5.725938 7.413788 40 H 4.911154 7.321456 7.916517 3.567959 5.589985 41 H 6.561847 4.514926 2.593094 2.248156 3.693874 42 H 8.886860 4.508634 2.599507 5.991044 6.010129 43 H 7.367733 2.559751 4.514045 5.766747 5.367457 44 H 4.110090 2.312884 6.126610 3.364782 2.072522 45 H 3.472010 3.844032 6.735883 2.718548 2.046182 46 H 4.221924 4.646854 5.538510 2.603282 5.143157 47 H 3.518566 4.379710 6.626967 3.932861 5.938333 48 H 4.645932 3.475780 4.927472 3.337082 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425368 6.386692 0.000000 9 N 9.077150 11.152921 7.617035 0.000000 10 C 1.321581 1.358163 5.705327 9.840551 0.000000 11 C 2.203459 1.321926 5.619693 11.234682 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268897 4.341826 2.936433 9.933076 4.233642 14 C 4.598706 5.838928 2.467103 10.019528 5.690470 15 C 5.704056 6.832741 3.156643 10.327855 6.706623 16 C 4.708186 6.396348 1.304223 8.880048 5.965762 17 C 5.992435 7.999193 2.304994 7.760226 7.312915 18 C 5.202774 7.317329 1.376160 6.856218 6.506600 19 C 8.147460 10.283075 6.471359 1.163318 8.997927 20 C 5.569541 7.799453 2.454855 5.389542 6.791090 21 C 6.456260 8.713640 3.724396 4.831520 7.641282 22 C 7.169000 9.423194 4.867728 3.508991 8.243065 23 C 7.100836 9.303295 5.075133 2.592300 8.073222 24 C 6.302534 8.450111 4.238818 3.509436 7.269145 25 C 5.486491 7.659425 2.858236 4.832346 6.587819 26 C 3.959621 4.231512 4.394710 11.254137 4.543520 27 C 4.289035 4.257689 5.157693 11.404001 4.594872 28 C 5.353852 4.782527 6.512633 12.713150 5.406148 29 C 6.054555 5.257285 7.186386 13.811068 6.099026 30 C 5.826256 5.231700 6.663279 13.696181 6.059640 31 C 4.848685 4.738745 5.331457 12.483467 5.332407 32 H 2.100572 2.150610 6.330396 9.538924 1.081648 33 H 3.230984 2.150299 6.102716 12.178283 3.146632 34 H 3.239361 4.986405 1.873634 8.084748 4.352701 35 H 5.084336 6.086394 3.317776 10.925054 6.119330 36 H 6.856158 8.890905 3.348953 7.721971 8.165997 37 H 6.818415 9.037474 4.065944 5.637458 8.033584 38 H 7.989322 10.229624 5.828168 3.489828 9.034567 39 H 6.575423 8.599319 4.881094 3.491046 7.413912 40 H 5.105347 7.156186 2.511318 5.648467 6.174081 41 H 4.074578 4.326779 4.903108 10.588663 4.388506 42 H 6.991908 5.963138 8.262730 14.809052 6.906844 43 H 6.631299 5.922535 7.425801 14.614669 6.844056 44 H 3.262281 3.968156 4.053134 10.891618 4.125010 45 H 2.526140 4.200784 2.744773 9.134473 3.761672 46 H 5.590172 6.851040 2.959532 9.580966 6.574127 47 H 6.616997 7.836557 3.473137 10.541924 7.684213 48 H 6.029481 6.810233 4.157808 11.271599 6.880565 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162052 4.732505 4.781469 3.914705 4.691980 18 C 6.617666 4.331330 4.226764 3.662041 4.345549 19 C 10.276576 8.882834 8.851084 8.889263 9.228546 20 C 7.318155 5.298787 5.225767 4.916220 5.464049 21 C 8.292591 6.322795 6.462321 6.129746 6.764066 22 C 9.163270 7.398769 7.523043 7.323997 7.872312 23 C 9.165355 7.597205 7.555395 7.514812 7.903343 24 C 8.293571 6.771882 6.533120 6.569728 6.831551 25 C 7.327772 5.581746 5.284432 5.209910 5.523927 26 C 3.187209 2.502791 1.520213 2.534748 3.001527 27 C 3.555853 3.558566 2.529320 3.631781 3.688248 28 C 4.184576 4.691412 3.804238 4.784252 4.697959 29 C 4.495115 5.048623 4.346950 5.135721 5.138529 30 C 4.203077 4.366668 3.844396 4.425731 4.666688 31 C 3.554318 3.092159 2.557097 3.118721 3.625422 32 H 3.131093 4.453658 5.157682 6.595073 7.551898 33 H 1.080665 2.847931 3.525233 4.801865 5.820934 34 H 4.360271 2.662464 1.921359 2.473356 3.050393 35 H 4.864632 2.745433 2.170177 1.093068 2.158276 36 H 8.080590 5.685866 5.840307 4.953290 5.697773 37 H 8.532668 6.468051 6.753799 6.299239 7.052736 38 H 9.994893 8.253511 8.483007 8.258007 8.858137 39 H 8.549757 7.241473 6.880626 7.045290 7.165100 40 H 6.793956 5.116293 4.578751 4.582249 4.736426 41 H 3.860266 3.802172 2.722792 3.875182 3.838264 42 H 5.319203 6.093755 5.431267 6.189509 6.109922 43 H 4.867438 5.049419 4.694512 5.099547 5.380121 44 H 2.728890 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752676 4.187708 46 H 5.986653 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716842 1.403169 22 C 5.971915 4.410206 3.771789 2.451260 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451290 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715873 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420477 7.309295 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577102 8.976993 8.524247 12.810471 9.495459 30 C 5.864676 8.201588 7.933836 12.642360 9.045035 31 C 4.513857 6.829842 6.574512 11.406907 7.713147 32 H 6.755928 7.922119 7.025832 8.792069 7.098698 33 H 5.677229 7.564807 7.155649 11.189731 8.006912 34 H 2.414118 4.133192 3.109912 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648545 6.840816 42 H 7.644917 10.048518 9.604234 13.825682 10.568112 43 H 6.509879 8.765170 8.638858 13.542564 9.826035 44 H 3.360271 5.081042 4.953764 9.799819 6.063672 45 H 2.558333 3.871801 3.485470 8.044572 4.414996 46 H 2.756293 4.798087 4.169254 8.518662 5.050781 47 H 2.703063 4.532836 4.421248 9.433385 5.597161 48 H 3.435157 5.726934 5.397136 10.189870 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968318 9.000098 8.949856 7.850089 6.650119 27 C 8.627753 9.521523 9.269804 8.058637 6.990209 28 C 10.014052 10.905866 10.628788 9.396876 8.355502 29 C 10.780572 11.773514 11.623185 10.445101 9.320355 30 C 10.267468 11.363729 11.377371 10.291975 9.074165 31 C 8.911809 10.034684 10.111073 9.076992 7.824280 32 H 7.857759 8.289002 8.012313 7.262519 6.775605 33 H 9.011317 9.968473 10.027295 9.136153 8.088014 34 H 5.030852 5.921355 5.768619 4.661693 3.471563 35 H 6.797869 8.064044 8.383722 7.524546 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391005 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175354 8.952804 8.569354 7.307110 6.342389 42 H 11.859162 12.839659 12.659855 11.461978 10.360767 43 H 11.003047 12.152182 12.248667 11.208361 9.956996 44 H 7.009279 8.164472 8.485029 7.726633 6.497986 45 H 5.333818 6.431475 6.739755 6.042064 4.861271 46 H 6.415248 7.394214 7.256327 6.089870 4.862523 47 H 6.811408 7.960728 8.092713 7.110433 5.798615 48 H 7.818390 8.910809 8.889417 7.764965 6.488755 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510037 5.415699 6.192605 6.978573 7.052523 33 H 3.027599 3.504091 3.871755 3.856789 3.417808 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271859 8.290301 9.587220 10.018906 9.199186 37 H 8.272505 9.073958 10.447295 11.099696 10.461640 38 H 9.975713 10.540555 11.925868 12.764770 12.310683 39 H 8.076078 8.098261 9.380642 10.521389 10.511073 40 H 5.840835 6.068433 7.411615 8.423080 8.265740 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958906 4.029716 45 H 3.453155 4.465323 5.684106 6.108457 5.413438 46 H 3.330104 3.685631 4.786431 5.491666 5.258169 47 H 4.009353 4.749058 5.679859 6.002816 5.434001 48 H 2.665141 3.207539 3.967089 4.283920 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367517 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428419 4.980529 4.932075 0.000000 35 H 2.821924 7.100082 4.716076 3.479358 0.000000 36 H 7.828975 8.726823 8.489370 5.173016 5.219205 37 H 9.082148 8.318468 9.186219 5.559780 6.815247 38 H 10.966875 9.037741 10.805004 6.943637 8.936749 39 H 9.374891 7.315586 9.416671 4.961793 8.060792 40 H 7.074121 6.428896 7.512064 2.703579 5.604222 41 H 3.371227 5.059708 4.087938 3.175956 4.531262 42 H 3.392060 7.736278 4.618903 6.934167 6.071241 43 H 2.137743 7.857264 3.943006 6.552919 4.572524 44 H 2.796420 5.163136 2.685934 3.641472 2.566122 45 H 4.096026 4.612436 3.793750 2.552436 3.055008 46 H 4.260370 7.308497 6.156619 2.616859 3.063773 47 H 4.433685 8.528815 6.746333 3.864069 2.517577 48 H 3.080084 7.765533 5.621136 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304076 4.963808 4.307660 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732884 9.992856 7.244894 5.378716 42 H 11.087038 12.184223 13.835387 11.496062 9.443881 43 H 9.714279 11.113983 13.068409 11.479264 9.188695 44 H 5.967052 7.011945 8.965520 8.253120 6.074405 45 H 4.770647 5.427636 7.243608 6.626996 4.574445 46 H 5.814308 6.861338 8.425340 6.309384 3.968382 47 H 5.432831 7.012114 8.900823 7.515791 5.117382 48 H 6.732153 8.111851 9.907823 8.018694 5.635105 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955474 4.508711 0.000000 45 H 4.539958 7.164073 6.067122 1.773242 0.000000 46 H 3.523945 6.455649 6.093237 4.759040 4.400001 47 H 4.917064 6.926137 6.014924 4.912515 4.844432 48 H 3.562903 5.188874 4.586885 4.420659 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969573458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425539191 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000012 -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 1899. 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 1899. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2960 2759. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000193 -0.000003051 -0.000001855 2 9 -0.000000495 -0.000001544 -0.000000995 3 9 0.000002198 0.000002691 0.000001273 4 8 0.000000611 0.000000881 0.000000194 5 7 -0.000002186 0.000000724 0.000000793 6 7 -0.000002083 0.000001327 0.000001290 7 7 -0.000002707 0.000002066 0.000001853 8 7 0.000000355 -0.000000937 -0.000000675 9 7 0.000000046 0.000001900 0.000001141 10 6 -0.000002773 0.000002415 0.000002093 11 6 -0.000002399 0.000001195 0.000001377 12 6 -0.000001411 -0.000000473 0.000000019 13 6 0.000000218 -0.000000077 -0.000000121 14 6 0.000000736 -0.000001334 -0.000000937 15 6 0.000002302 -0.000001033 -0.000001082 16 6 0.000000347 -0.000001671 -0.000001166 17 6 -0.000000438 -0.000002555 -0.000001639 18 6 0.000000019 -0.000001407 -0.000000826 19 6 0.000000247 0.000001253 0.000000958 20 6 0.000000010 -0.000000718 -0.000000392 21 6 -0.000000752 -0.000001074 -0.000000682 22 6 -0.000000652 -0.000000478 -0.000000165 23 6 -0.000000047 0.000000666 0.000000426 24 6 0.000000768 0.000001052 0.000000439 25 6 0.000000739 0.000000359 0.000000071 26 6 0.000000556 0.000000207 0.000000090 27 6 0.000001266 0.000001283 0.000000557 28 6 0.000001338 0.000001662 0.000000882 29 6 0.000001174 0.000000933 0.000000343 30 6 0.000000526 -0.000000175 -0.000000205 31 6 0.000000078 -0.000000433 -0.000000347 32 1 -0.000003007 0.000003043 0.000002503 33 1 -0.000002299 0.000000745 0.000000903 34 1 0.000000566 0.000000381 0.000000275 35 1 0.000000345 -0.000001979 -0.000001328 36 1 -0.000000657 -0.000003195 -0.000001901 37 1 -0.000001306 -0.000001938 -0.000000998 38 1 -0.000001251 -0.000000763 -0.000000231 39 1 0.000001367 0.000001872 0.000000955 40 1 0.000001311 0.000000693 0.000000170 41 1 0.000001462 0.000001874 0.000000935 42 1 0.000001378 0.000001223 0.000000537 43 1 0.000000162 -0.000000752 -0.000000509 44 1 -0.000001826 -0.000001024 -0.000000314 45 1 -0.000001697 -0.000000579 -0.000000035 46 1 0.000002722 -0.000000412 -0.000000796 47 1 0.000002727 -0.000001925 -0.000001764 48 1 0.000002608 -0.000000919 -0.000001110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003195 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000044 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=-9.04D-12 R= 1.71D+00 Trust test= 1.71D+00 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.70756758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976482D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 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2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 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0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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=-7.748371D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995619 7.983393 6.705351 2 9 0 -2.015820 10.796386 2.824369 3 9 0 2.461921 9.478500 0.052750 4 8 0 1.049063 8.394233 4.505522 5 7 0 1.083581 11.158343 5.096596 6 7 0 2.107077 10.873411 5.928117 7 7 0 2.704420 12.485606 4.456996 8 7 0 -0.529294 7.361546 6.476197 9 7 0 3.815243 4.266423 11.913516 10 6 0 3.051367 11.696196 5.506314 11 6 0 1.457778 12.111897 4.225239 12 6 0 -0.144641 10.403713 5.144057 13 6 0 -0.084435 9.167517 4.203926 14 6 0 -1.387741 8.321466 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201484 7.296355 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738412 11.211702 20 6 0 0.111993 6.451373 8.664039 21 6 0 -0.089771 6.418183 10.052229 22 6 0 0.857431 5.854170 10.892029 23 6 0 2.034939 5.317649 10.349718 24 6 0 2.252407 5.352668 8.964998 25 6 0 1.295650 5.915979 8.134337 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202558 9.324516 2.032184 28 6 0 1.349019 9.801978 0.737675 29 6 0 0.392156 10.601096 0.127937 30 6 0 -0.751291 10.927087 0.851523 31 6 0 -0.895472 10.448476 2.144773 32 1 0 4.023668 11.731609 5.978901 33 1 0 0.798730 12.498504 3.461022 34 1 0 0.851650 7.943410 5.351502 35 1 0 -2.242823 8.955944 4.124739 36 1 0 -2.739596 7.103869 8.978926 37 1 0 -0.985773 6.852615 10.484251 38 1 0 0.697625 5.833811 11.965115 39 1 0 3.164661 4.936637 8.549745 40 1 0 1.455237 5.938320 7.061679 41 1 0 1.971926 8.707471 2.479591 42 1 0 0.541105 10.957479 -0.885612 43 1 0 -1.532114 11.548535 0.425906 44 1 0 -0.974364 11.057406 4.872955 45 1 0 -0.277739 10.078346 6.177003 46 1 0 -0.497668 6.482883 3.650289 47 1 0 -2.273075 6.493707 3.600655 48 1 0 -1.346257 7.412244 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892336 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413711 3.860093 5.492001 2.826812 0.000000 6 N 5.915556 5.161150 6.049101 3.047867 1.349132 7 N 7.603648 5.272533 5.338434 4.413831 2.190396 8 N 2.553814 5.229124 7.395237 2.727859 4.349751 9 N 9.344982 12.619600 13.025935 8.920142 10.071292 10 C 7.196432 5.803350 5.916670 3.989207 2.080706 11 C 6.559591 3.969746 5.035151 3.750551 1.344824 12 C 4.052612 3.006070 5.794100 2.422946 1.442306 13 C 4.016749 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744745 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199873 7.172932 2.922787 4.249579 17 C 1.715008 6.301592 9.520812 4.941143 5.873332 18 C 2.541795 6.309951 8.755333 4.027015 5.291365 19 C 8.184294 11.505244 12.136647 7.887247 9.074481 20 C 3.980050 7.583434 9.425495 4.684663 5.985499 21 C 4.700578 8.667196 10.764119 5.997306 6.957310 22 C 6.075185 9.887781 11.541236 6.875763 7.859545 23 C 6.759742 10.151654 11.114070 6.677720 7.912905 24 C 6.290350 9.249819 9.823164 5.530468 7.073651 25 C 4.973047 7.935992 8.908636 4.401233 6.062609 26 C 5.254619 2.376096 3.627787 2.357450 2.959180 27 C 6.423533 3.626557 2.351142 2.646958 3.573192 28 C 7.602387 4.082313 1.346221 4.033410 4.572786 29 C 7.848042 3.620391 2.355802 4.946214 5.047393 30 C 6.926011 2.346963 3.614024 4.796700 4.630430 31 C 5.593399 1.355755 4.073021 3.684327 3.624062 32 H 7.990447 6.877582 6.529534 4.707144 3.122693 33 H 6.731194 3.350257 4.847984 4.242486 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233352 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213675 10.600532 6.002526 6.791755 37 H 4.426989 8.676873 11.295932 6.500950 7.200580 38 H 6.776864 10.749102 12.581770 7.894606 8.699205 39 H 7.115727 9.692986 9.660294 5.725946 7.413822 40 H 4.911152 7.321464 7.916525 3.567972 5.590019 41 H 6.561847 4.514926 2.593094 2.248153 3.693866 42 H 8.886862 4.508634 2.599507 5.991042 6.010112 43 H 7.367734 2.559750 4.514045 5.766746 5.367444 44 H 4.110073 2.312891 6.126612 3.364782 2.072521 45 H 3.472009 3.844042 6.735876 2.718545 2.046183 46 H 4.221930 4.646853 5.538518 2.603279 5.143159 47 H 3.518575 4.379709 6.626976 3.932860 5.938334 48 H 4.645937 3.475777 4.927482 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425386 6.386711 0.000000 9 N 9.077176 11.152962 7.617035 0.000000 10 C 1.321581 1.358163 5.705348 9.840593 0.000000 11 C 2.203459 1.321926 5.619706 11.234709 2.086501 12 C 2.430144 3.594924 3.343252 9.958543 3.466441 13 C 3.268889 4.341828 2.936435 9.933075 4.233638 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704050 6.832742 3.156641 10.327851 6.706619 16 C 4.708197 6.396355 1.304223 8.880048 5.965773 17 C 5.992451 7.999199 2.304994 7.760226 7.312931 18 C 5.202794 7.317346 1.376160 6.856218 6.506623 19 C 8.147486 10.283115 6.471358 1.163318 8.997968 20 C 5.569565 7.799478 2.454855 5.389542 6.791121 21 C 6.456276 8.713654 3.724395 4.831521 7.641303 22 C 7.169019 9.423214 4.867727 3.508992 8.243092 23 C 7.100863 9.303332 5.075132 2.592301 8.073261 24 C 6.302568 8.450160 4.238818 3.509436 7.269194 25 C 5.486525 7.659470 2.858236 4.832346 6.587865 26 C 3.959599 4.231500 4.394711 11.254135 4.543499 27 C 4.289000 4.257675 5.157694 11.403996 4.594839 28 C 5.353812 4.782502 6.512634 12.713144 5.406105 29 C 6.054519 5.257252 7.186388 13.811064 6.098983 30 C 5.826230 5.231669 6.663281 13.696180 6.059605 31 C 4.848666 4.738724 5.331459 12.483466 5.332382 32 H 2.100572 2.150609 6.330420 9.538977 1.081648 33 H 3.230984 2.150299 6.102726 12.178306 3.146632 34 H 3.239366 4.986426 1.873636 8.084747 4.352715 35 H 5.084337 6.086388 3.317776 10.925054 6.119328 36 H 6.856175 8.890909 3.348953 7.721971 8.166013 37 H 6.818423 9.037473 4.065942 5.637459 8.033595 38 H 7.989335 10.229636 5.828167 3.489829 9.034588 39 H 6.575462 8.599381 4.881095 3.491045 7.413970 40 H 5.105388 7.156241 2.511319 5.648467 6.174134 41 H 4.074542 4.326775 4.903109 10.588657 4.388476 42 H 6.991870 5.963101 8.262732 14.809047 6.906797 43 H 6.631276 5.922500 7.425802 14.614668 6.844022 44 H 3.262285 3.968153 4.053129 10.891615 4.125010 45 H 2.526148 4.200786 2.744777 9.134469 3.761677 46 H 5.590165 6.851047 2.959528 9.580961 6.574125 47 H 6.616995 7.836558 3.473134 10.541919 7.684213 48 H 6.029470 6.810229 4.157806 11.271595 6.880554 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323890 1.554237 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413363 2.953080 2.505770 1.501871 2.481056 17 C 7.162049 4.732499 4.781467 3.914705 4.691984 18 C 6.617674 4.331327 4.226763 3.662040 4.345549 19 C 10.276602 8.882835 8.851083 8.889262 9.228542 20 C 7.318170 5.298785 5.225766 4.916219 5.464047 21 C 8.292593 6.322785 6.462315 6.129744 6.764066 22 C 9.163278 7.398762 7.523038 7.323995 7.872312 23 C 9.165378 7.597205 7.555394 7.514811 7.903340 24 C 8.293607 6.771889 6.533124 6.569727 6.831545 25 C 7.327806 5.581754 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555857 3.558562 2.529320 3.631784 3.688253 28 C 4.184573 4.691408 3.804238 4.784255 4.697966 29 C 4.495104 5.048621 4.346950 5.135724 5.138535 30 C 4.203061 4.366668 3.844397 4.425734 4.666691 31 C 3.554306 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157675 6.595073 7.551892 33 H 1.080665 2.847930 3.525246 4.801867 5.820943 34 H 4.360292 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080584 5.685859 5.840305 4.953290 5.697778 37 H 8.532656 6.468035 6.753789 6.299237 7.052738 38 H 9.994893 8.253500 8.482999 8.258005 8.858137 39 H 8.549804 7.241485 6.880633 7.045291 7.165092 40 H 6.794001 5.116309 4.578761 4.582250 4.736418 41 H 3.860278 3.802167 2.722791 3.875185 3.838270 42 H 5.319189 6.093753 5.431267 6.189513 6.109928 43 H 4.867418 5.049420 4.694513 5.099549 5.380123 44 H 2.728883 1.090528 2.193458 2.811999 4.226494 45 H 3.310095 1.091126 2.181745 2.752682 4.187711 46 H 5.986664 4.210569 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201588 7.933837 12.642358 9.045035 31 C 4.513858 6.829842 6.574512 11.406907 7.713147 32 H 6.755942 7.922143 7.025861 8.792121 7.098737 33 H 5.677229 7.564795 7.155650 11.189752 8.006921 34 H 2.414120 4.133192 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611604 2.942187 37 H 4.824489 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110836 6.237090 9.648540 6.840813 42 H 7.644920 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765171 8.638859 13.542564 9.826035 44 H 3.360263 5.081026 4.953755 9.799816 6.063665 45 H 2.558338 3.871798 3.485469 8.044569 4.414994 46 H 2.756293 4.798091 4.169254 8.518657 5.050779 47 H 2.703064 4.532842 4.421249 9.433381 5.597160 48 H 3.435157 5.726937 5.397136 10.189865 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850092 6.650123 27 C 8.627746 9.521516 9.269801 8.058639 6.990212 28 C 10.014045 10.905859 10.628784 9.396878 8.355504 29 C 10.780566 11.773508 11.623182 10.445103 9.320359 30 C 10.267463 11.363724 11.377371 10.291978 9.074169 31 C 8.911805 10.034680 10.111073 9.076996 7.824284 32 H 7.857791 8.289040 8.012363 7.262577 6.775658 33 H 9.011312 9.968475 10.027313 9.136186 8.088043 34 H 5.030847 5.921351 5.768618 4.661696 3.471568 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175346 8.952795 8.569350 7.307111 6.342392 42 H 11.859157 12.839652 12.659853 11.461980 10.360770 43 H 11.003043 12.152179 12.248667 11.208365 9.957000 44 H 7.009264 8.164460 8.485025 7.726636 6.497989 45 H 5.333807 6.431465 6.739752 6.042068 4.861277 46 H 6.415248 7.394213 7.256323 6.089863 4.862516 47 H 6.811412 7.960729 8.092709 7.110424 5.798607 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510011 5.415657 6.192550 6.978519 7.052482 33 H 3.027616 3.504120 3.871781 3.856802 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008922 5.062022 4.101708 36 H 7.271858 8.290300 9.587220 10.018907 9.199186 37 H 8.272496 9.073948 10.447284 11.099687 10.461632 38 H 9.975706 10.540545 11.925858 12.764761 12.310676 39 H 8.076085 8.098267 9.380647 10.521395 10.511079 40 H 5.840844 6.068442 7.411624 8.423088 8.265748 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906603 4.958911 4.029722 45 H 3.453155 4.465318 5.684102 6.108456 5.413441 46 H 3.330105 3.685636 4.786436 5.491670 5.258171 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207546 3.967098 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367488 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980540 4.932099 0.000000 35 H 2.821927 7.100080 4.716067 3.479359 0.000000 36 H 7.828974 8.726848 8.489352 5.173015 5.219205 37 H 9.082140 8.318490 9.186199 5.559773 6.815245 38 H 10.966869 9.037773 10.804997 6.943631 8.936747 39 H 9.374898 7.315653 9.416717 4.961800 8.060793 40 H 7.074129 6.428954 7.512107 2.703591 5.604223 41 H 3.371227 5.059666 4.087974 3.175954 4.531265 42 H 3.392061 7.736218 4.618913 6.934166 6.071245 43 H 2.137743 7.857225 3.942994 6.552919 4.572526 44 H 2.796426 5.163138 2.685923 3.641471 2.566117 45 H 4.096031 4.612443 3.793745 2.552435 3.055016 46 H 4.260370 7.308492 6.156636 2.616854 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765518 5.621146 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727036 2.462672 0.000000 39 H 6.304073 4.963808 4.307660 0.000000 40 H 4.757202 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732873 9.992844 7.244900 5.378726 42 H 11.087039 12.184214 13.835378 11.496067 9.443889 43 H 9.714279 11.113976 13.068403 11.479270 9.188703 44 H 5.967035 7.011922 8.965503 8.253128 6.074415 45 H 4.770642 5.427618 7.243594 6.627005 4.574459 46 H 5.814314 6.861340 8.425340 6.309374 3.968371 47 H 5.432839 7.012122 8.900827 7.515779 5.117368 48 H 6.732157 8.111853 9.907823 8.018687 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523950 6.455654 6.093238 4.759035 4.400001 47 H 4.917070 6.926144 6.014927 4.912510 4.844437 48 H 3.562910 5.188881 4.586887 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970320332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426285755 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000011 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 3.77D-15 for 1634. 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 3.77D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3094 1478. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000275 -0.000003000 -0.000001957 2 9 -0.000000465 -0.000001575 -0.000000828 3 9 0.000002086 0.000002699 0.000001336 4 8 0.000000616 0.000000659 0.000000522 5 7 -0.000001828 0.000000626 0.000000951 6 7 -0.000002465 0.000001577 0.000001304 7 7 -0.000002812 0.000002338 0.000001998 8 7 0.000000451 -0.000000857 -0.000000618 9 7 0.000000106 0.000001888 0.000001195 10 6 -0.000002682 0.000002108 0.000001996 11 6 -0.000002457 0.000001046 0.000001079 12 6 -0.000001392 -0.000000206 0.000000091 13 6 0.000000100 -0.000000189 -0.000000137 14 6 0.000000768 -0.000001243 -0.000000998 15 6 0.000002309 -0.000001182 -0.000001239 16 6 0.000000447 -0.000001605 -0.000001036 17 6 -0.000000317 -0.000002603 -0.000001514 18 6 0.000000058 -0.000001423 -0.000001068 19 6 0.000000123 0.000001270 0.000000885 20 6 0.000000011 -0.000000725 -0.000000510 21 6 -0.000000701 -0.000001142 -0.000000537 22 6 -0.000000823 -0.000000394 -0.000000113 23 6 0.000000090 0.000000636 0.000000321 24 6 0.000000794 0.000001057 0.000000453 25 6 0.000000741 0.000000397 0.000000098 26 6 0.000000463 0.000000231 -0.000000028 27 6 0.000001079 0.000001327 0.000000674 28 6 0.000001637 0.000001598 0.000000685 29 6 0.000001092 0.000000948 0.000000379 30 6 0.000000398 -0.000000138 -0.000000162 31 6 0.000000270 -0.000000575 -0.000000313 32 1 -0.000002977 0.000003051 0.000002565 33 1 -0.000002270 0.000000718 0.000000890 34 1 0.000000544 0.000000519 0.000000105 35 1 0.000000373 -0.000001951 -0.000001334 36 1 -0.000000760 -0.000003186 -0.000001897 37 1 -0.000001318 -0.000001968 -0.000000990 38 1 -0.000001258 -0.000000784 -0.000000236 39 1 0.000001376 0.000001892 0.000000944 40 1 0.000001329 0.000000680 0.000000211 41 1 0.000001465 0.000001889 0.000000900 42 1 0.000001400 0.000001228 0.000000484 43 1 0.000000184 -0.000000743 -0.000000523 44 1 -0.000001825 -0.000001009 -0.000000274 45 1 -0.000001720 -0.000000677 -0.000000133 46 1 0.000002699 -0.000000399 -0.000000787 47 1 0.000002733 -0.000001886 -0.000001746 48 1 0.000002603 -0.000000920 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003186 RMS 0.000001353 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 0.000000047 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= 4.27D-11 DEPred=-7.75D-12 R=-5.52D+00 Trust test=-5.52D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-3.07824662D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 -0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 -0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 -0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 -0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06120 0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05364 -0.00000 0.00000 -0.00000 -0.00000 -3.05365 D13 0.09598 -0.00000 0.00000 -0.00000 -0.00000 0.09598 D14 -1.55612 -0.00000 0.00000 -0.00002 -0.00002 -1.55614 D15 2.58756 -0.00000 0.00000 -0.00002 -0.00002 2.58754 D16 0.53857 -0.00000 0.00000 -0.00002 -0.00002 0.53855 D17 1.47769 -0.00000 0.00000 -0.00002 -0.00002 1.47768 D18 -0.66181 -0.00000 0.00000 -0.00002 -0.00002 -0.66183 D19 -2.71081 -0.00000 0.00000 -0.00002 -0.00002 -2.71082 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00877 D27 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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-0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.267705D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995621 7.983385 6.705346 2 9 0 -2.015821 10.796394 2.824373 3 9 0 2.461901 9.478487 0.052733 4 8 0 1.049062 8.394237 4.505518 5 7 0 1.083588 11.158336 5.096603 6 7 0 2.107065 10.873408 5.928149 7 7 0 2.704451 12.485578 4.457019 8 7 0 -0.529292 7.361554 6.476196 9 7 0 3.815249 4.266441 11.913518 10 6 0 3.051370 11.696180 5.506354 11 6 0 1.457810 12.111874 4.225240 12 6 0 -0.144641 10.403718 5.144053 13 6 0 -0.084436 9.167520 4.203922 14 6 0 -1.387742 8.321471 4.371862 15 6 0 -1.376300 7.099209 3.446650 16 6 0 -1.519538 7.873714 5.799363 17 6 0 -2.201485 7.296347 8.061287 18 6 0 -0.888085 7.035865 7.764221 19 6 0 3.016504 4.738426 11.211703 20 6 0 0.111995 6.451377 8.664036 21 6 0 -0.089778 6.418171 10.052225 22 6 0 0.857425 5.854161 10.892026 23 6 0 2.034943 5.317660 10.349718 24 6 0 2.252421 5.352696 8.964999 25 6 0 1.295662 5.916002 8.134338 26 6 0 0.061835 9.644873 2.768030 27 6 0 1.202548 9.324512 2.032175 28 6 0 1.349005 9.801971 0.737664 29 6 0 0.392141 10.601092 0.127929 30 6 0 -0.751301 10.927087 0.851521 31 6 0 -0.895477 10.448479 2.144772 32 1 0 4.023662 11.731591 5.978961 33 1 0 0.798781 12.498476 3.461005 34 1 0 0.851649 7.943416 5.351500 35 1 0 -2.242824 8.955950 4.124739 36 1 0 -2.739599 7.103856 8.978919 37 1 0 -0.985789 6.852587 10.484246 38 1 0 0.697612 5.833789 11.965111 39 1 0 3.164683 4.936680 8.549749 40 1 0 1.455257 5.938355 7.061681 41 1 0 1.971916 8.707465 2.479579 42 1 0 0.541086 10.957472 -0.885622 43 1 0 -1.532124 11.548538 0.425906 44 1 0 -0.974357 11.057417 4.872946 45 1 0 -0.277749 10.078350 6.176998 46 1 0 -0.497674 6.482886 3.650285 47 1 0 -2.273081 6.493713 3.600655 48 1 0 -1.346264 7.412249 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892338 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622499 4.241475 4.795728 0.000000 5 N 5.413715 3.860100 5.492018 2.826803 0.000000 6 N 5.915545 5.161157 6.049151 3.047875 1.349132 7 N 7.603653 5.272555 5.338460 4.413812 2.190396 8 N 2.553814 5.229121 7.395236 2.727857 4.349737 9 N 9.344982 12.619597 13.025943 8.920143 10.071272 10 C 7.196425 5.803366 5.916723 3.989203 2.080706 11 C 6.559603 3.969764 5.035150 3.750528 1.344824 12 C 4.052620 3.006065 5.794105 2.422946 1.442306 13 C 4.016752 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900281 2.441551 3.831517 15 C 3.744739 3.803339 5.649020 2.946299 5.024929 16 C 1.735412 4.199871 7.172929 2.922786 4.249574 17 C 1.715008 6.301593 9.520811 4.941144 5.873331 18 C 2.541795 6.309950 8.755333 4.027016 5.291356 19 C 8.184294 11.505241 12.136654 7.887249 9.074461 20 C 3.980050 7.583432 9.425497 4.684663 5.985485 21 C 4.700577 8.667198 10.764127 5.997312 6.957308 22 C 6.075184 9.887782 11.541246 6.875768 7.859538 23 C 6.759743 10.151651 11.114075 6.677720 7.912887 24 C 6.290351 9.249812 9.823163 5.530462 7.073621 25 C 4.973048 7.935986 8.908633 4.401226 6.062579 26 C 5.254620 2.376095 3.627787 2.357451 2.959189 27 C 6.423533 3.626557 2.351142 2.646960 3.573204 28 C 7.602385 4.082314 1.346221 4.033412 4.572803 29 C 7.848040 3.620392 2.355802 4.946215 5.047410 30 C 6.926010 2.346963 3.614025 4.796701 4.630445 31 C 5.593400 1.355755 4.073021 3.684327 3.624073 32 H 7.990433 6.877599 6.529605 4.707145 3.122692 33 H 6.731217 3.350278 4.847949 4.242456 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233338 35 H 2.858691 2.264888 6.244094 3.361105 4.106098 36 H 2.451174 7.213676 10.600532 6.002528 6.791756 37 H 4.426988 8.676879 11.295945 6.500960 7.200589 38 H 6.776863 10.749105 12.581784 7.894614 8.699205 39 H 7.115728 9.692976 9.660289 5.725937 7.413782 40 H 4.911154 7.321455 7.916515 3.567957 5.589979 41 H 6.561847 4.514926 2.593094 2.248156 3.693875 42 H 8.886860 4.508634 2.599507 5.991044 6.010131 43 H 7.367733 2.559751 4.514045 5.766747 5.367459 44 H 4.110093 2.312884 6.126609 3.364782 2.072522 45 H 3.472011 3.844031 6.735884 2.718549 2.046182 46 H 4.221924 4.646854 5.538510 2.603282 5.143157 47 H 3.518564 4.379710 6.626966 3.932861 5.938333 48 H 4.645931 3.475780 4.927472 3.337082 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425365 6.386689 0.000000 9 N 9.077145 11.152913 7.617036 0.000000 10 C 1.321581 1.358163 5.705323 9.840543 0.000000 11 C 2.203459 1.321926 5.619691 11.234677 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268897 4.341826 2.936433 9.933076 4.233642 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704056 6.832741 3.156644 10.327857 6.706623 16 C 4.708184 6.396347 1.304223 8.880049 5.965760 17 C 5.992433 7.999192 2.304994 7.760226 7.312913 18 C 5.202770 7.317327 1.376159 6.856218 6.506597 19 C 8.147455 10.283068 6.471359 1.163318 8.997919 20 C 5.569537 7.799449 2.454855 5.389543 6.791085 21 C 6.456257 8.713637 3.724396 4.831521 7.641278 22 C 7.168997 9.423190 4.867728 3.508992 8.243060 23 C 7.100831 9.303289 5.075133 2.592301 8.073215 24 C 6.302528 8.450102 4.238818 3.509437 7.269136 25 C 5.486485 7.659418 2.858236 4.832347 6.587811 26 C 3.959623 4.231513 4.394710 11.254137 4.543522 27 C 4.289038 4.257690 5.157693 11.404001 4.594875 28 C 5.353856 4.782529 6.512633 12.713150 5.406152 29 C 6.054559 5.257289 7.186386 13.811068 6.099031 30 C 5.826259 5.231704 6.663279 13.696181 6.059644 31 C 4.848687 4.738748 5.331457 12.483467 5.332410 32 H 2.100572 2.150610 6.330391 9.538914 1.081648 33 H 3.230984 2.150299 6.102714 12.178279 3.146632 34 H 3.239359 4.986402 1.873634 8.084749 4.352699 35 H 5.084335 6.086395 3.317776 10.925055 6.119331 36 H 6.856156 8.890905 3.348953 7.721971 8.165995 37 H 6.818414 9.037473 4.065944 5.637458 8.033583 38 H 7.989320 10.229621 5.828168 3.489828 9.034564 39 H 6.575415 8.599309 4.881094 3.491046 7.413901 40 H 5.105340 7.156177 2.511318 5.648467 6.174071 41 H 4.074581 4.326779 4.903108 10.588663 4.388508 42 H 6.991912 5.963142 8.262730 14.809052 6.906849 43 H 6.631302 5.922539 7.425801 14.614669 6.844060 44 H 3.262281 3.968157 4.053134 10.891618 4.125010 45 H 2.526139 4.200784 2.744772 9.134472 3.761671 46 H 5.590171 6.851039 2.959532 9.580968 6.574126 47 H 6.616996 7.836557 3.473138 10.541926 7.684213 48 H 6.029482 6.810234 4.157809 11.271601 6.880566 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323883 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162053 4.732506 4.781470 3.914705 4.691980 18 C 6.617664 4.331330 4.226764 3.662041 4.345549 19 C 10.276572 8.882834 8.851085 8.889264 9.228547 20 C 7.318153 5.298786 5.225767 4.916220 5.464049 21 C 8.292590 6.322796 6.462322 6.129746 6.764066 22 C 9.163268 7.398770 7.523044 7.323997 7.872313 23 C 9.165351 7.597204 7.555395 7.514813 7.903344 24 C 8.293565 6.771880 6.533119 6.569728 6.831553 25 C 7.327767 5.581744 5.284431 5.209910 5.523929 26 C 3.187209 2.502791 1.520213 2.534748 3.001527 27 C 3.555852 3.558566 2.529320 3.631781 3.688247 28 C 4.184577 4.691412 3.804238 4.784251 4.697959 29 C 4.495117 5.048623 4.346950 5.135721 5.138528 30 C 4.203080 4.366668 3.844396 4.425731 4.666687 31 C 3.554320 3.092159 2.557096 3.118721 3.625422 32 H 3.131094 4.453658 5.157683 6.595072 7.551898 33 H 1.080665 2.847931 3.525232 4.801866 5.820933 34 H 4.360268 2.662464 1.921359 2.473356 3.050393 35 H 4.864633 2.745433 2.170177 1.093068 2.158276 36 H 8.080591 5.685868 5.840308 4.953289 5.697772 37 H 8.532669 6.468053 6.753800 6.299240 7.052736 38 H 9.994892 8.253512 8.483008 8.258008 8.858137 39 H 8.549749 7.241470 6.880625 7.045290 7.165102 40 H 6.793949 5.116291 4.578750 4.582249 4.736428 41 H 3.860264 3.802172 2.722792 3.875182 3.838264 42 H 5.319205 6.093755 5.431267 6.189509 6.109921 43 H 4.867442 5.049419 4.694512 5.099547 5.380121 44 H 2.728890 1.090528 2.193459 2.812005 4.226499 45 H 3.310097 1.091126 2.181744 2.752676 4.187708 46 H 5.986652 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716843 1.403169 22 C 5.971915 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420478 7.309295 28 C 6.129234 8.515844 7.875813 11.752682 8.693909 29 C 6.577102 8.976994 8.524247 12.810472 9.495459 30 C 5.864676 8.201588 7.933836 12.642360 9.045035 31 C 4.513857 6.829842 6.574512 11.406908 7.713147 32 H 6.755925 7.922116 7.025828 8.792059 7.098692 33 H 5.677230 7.564809 7.155649 11.189727 8.006910 34 H 2.414118 4.133192 3.109912 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026800 2.681295 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648545 6.840815 42 H 7.644917 10.048518 9.604234 13.825682 10.568112 43 H 6.509879 8.765170 8.638858 13.542564 9.826035 44 H 3.360273 5.081044 4.953766 9.799819 6.063673 45 H 2.558333 3.871802 3.485470 8.044572 4.414996 46 H 2.756292 4.798087 4.169254 8.518663 5.050782 47 H 2.703063 4.532835 4.421248 9.433387 5.597161 48 H 3.435157 5.726934 5.397136 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968318 9.000099 8.949856 7.850088 6.650118 27 C 8.627754 9.521524 9.269804 8.058636 6.990208 28 C 10.014053 10.905867 10.628788 9.396875 8.355501 29 C 10.780572 11.773514 11.623185 10.445100 9.320354 30 C 10.267468 11.363729 11.377371 10.291974 9.074165 31 C 8.911810 10.034684 10.111073 9.076992 7.824279 32 H 7.857754 8.288996 8.012304 7.262508 6.775596 33 H 9.011317 9.968472 10.027292 9.136148 8.088009 34 H 5.030853 5.921356 5.768619 4.661692 3.471562 35 H 6.797869 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290414 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175355 8.952804 8.569354 7.307109 6.342388 42 H 11.859163 12.839659 12.659855 11.461977 10.360766 43 H 11.003047 12.152182 12.248667 11.208361 9.956995 44 H 7.009281 8.164473 8.485029 7.726632 6.497985 45 H 5.333820 6.431476 6.739755 6.042063 4.861269 46 H 6.415248 7.394214 7.256328 6.089872 4.862524 47 H 6.811408 7.960728 8.092714 7.110434 5.798617 48 H 7.818390 8.910810 8.889418 7.764967 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510040 5.415703 6.192610 6.978578 7.052527 33 H 3.027598 3.504088 3.871753 3.856789 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271860 8.290301 9.587221 10.018906 9.199186 37 H 8.272506 9.073959 10.447296 11.099697 10.461641 38 H 9.975714 10.540557 11.925869 12.764771 12.310684 39 H 8.076077 8.098260 9.380641 10.521388 10.511072 40 H 5.840834 6.068431 7.411614 8.423078 8.265739 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906599 4.958905 4.029715 45 H 3.453155 4.465323 5.684107 6.108457 5.413438 46 H 3.330103 3.685630 4.786430 5.491665 5.258168 47 H 4.009353 4.749058 5.679859 6.002816 5.434001 48 H 2.665141 3.207539 3.967089 4.283920 3.886528 31 32 33 34 35 31 C 0.000000 32 H 6.367520 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980526 4.932072 0.000000 35 H 2.821925 7.100082 4.716078 3.479358 0.000000 36 H 7.828976 8.726820 8.489372 5.173016 5.219205 37 H 9.082149 8.318466 9.186222 5.559781 6.815247 38 H 10.966876 9.037736 10.805004 6.943638 8.936749 39 H 9.374890 7.315573 9.416664 4.961792 8.060792 40 H 7.074119 6.428885 7.512058 2.703577 5.604222 41 H 3.371227 5.059711 4.087934 3.175956 4.531262 42 H 3.392060 7.736284 4.618903 6.934167 6.071241 43 H 2.137743 7.857269 3.943009 6.552919 4.572524 44 H 2.796420 5.163136 2.685935 3.641472 2.566123 45 H 4.096026 4.612435 3.793751 2.552436 3.055007 46 H 4.260369 7.308496 6.156618 2.616859 3.063773 47 H 4.433685 8.528815 6.746334 3.864070 2.517577 48 H 3.080084 7.765534 5.621136 3.718299 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324865 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304077 4.963808 4.307661 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732885 9.992857 7.244893 5.378714 42 H 11.087038 12.184224 13.835388 11.496061 9.443880 43 H 9.714279 11.113984 13.068409 11.479263 9.188694 44 H 5.967054 7.011948 8.965521 8.253118 6.074403 45 H 4.770648 5.427638 7.243610 6.626994 4.574443 46 H 5.814308 6.861338 8.425341 6.309386 3.968385 47 H 5.432830 7.012113 8.900823 7.515794 5.117385 48 H 6.732152 8.111851 9.907824 8.018696 5.635106 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955473 4.508710 0.000000 45 H 4.539959 7.164073 6.067121 1.773242 0.000000 46 H 3.523944 6.455648 6.093237 4.759040 4.400001 47 H 4.917064 6.926136 6.014923 4.912515 4.844432 48 H 3.562903 5.188873 4.586885 4.420660 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969633987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425599753 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2418. 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 597. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3617 722. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000183 -0.000003054 -0.000001851 2 9 -0.000000509 -0.000001540 -0.000000987 3 9 0.000002188 0.000002694 0.000001282 4 8 0.000000619 0.000000874 0.000000194 5 7 -0.000002177 0.000000747 0.000000767 6 7 -0.000002071 0.000001295 0.000001326 7 7 -0.000002758 0.000002047 0.000001847 8 7 0.000000366 -0.000000942 -0.000000673 9 7 0.000000056 0.000001893 0.000001151 10 6 -0.000002758 0.000002440 0.000002076 11 6 -0.000002368 0.000001228 0.000001364 12 6 -0.000001433 -0.000000487 0.000000017 13 6 0.000000214 -0.000000095 -0.000000115 14 6 0.000000735 -0.000001332 -0.000000942 15 6 0.000002304 -0.000001029 -0.000001080 16 6 0.000000331 -0.000001658 -0.000001195 17 6 -0.000000441 -0.000002556 -0.000001631 18 6 0.000000000 -0.000001406 -0.000000808 19 6 0.000000160 0.000001306 0.000000880 20 6 0.000000013 -0.000000721 -0.000000387 21 6 -0.000000729 -0.000001083 -0.000000673 22 6 -0.000000591 -0.000000510 -0.000000182 23 6 -0.000000047 0.000000665 0.000000428 24 6 0.000000773 0.000001042 0.000000516 25 6 0.000000742 0.000000353 0.000000092 26 6 0.000000558 0.000000207 0.000000106 27 6 0.000001286 0.000001281 0.000000536 28 6 0.000001325 0.000001675 0.000000868 29 6 0.000001180 0.000000924 0.000000357 30 6 0.000000542 -0.000000177 -0.000000220 31 6 0.000000071 -0.000000420 -0.000000366 32 1 -0.000003013 0.000003039 0.000002501 33 1 -0.000002285 0.000000734 0.000000922 34 1 0.000000569 0.000000383 0.000000276 35 1 0.000000341 -0.000001978 -0.000001327 36 1 -0.000000654 -0.000003194 -0.000001911 37 1 -0.000001310 -0.000001934 -0.000000995 38 1 -0.000001247 -0.000000761 -0.000000247 39 1 0.000001357 0.000001875 0.000000959 40 1 0.000001313 0.000000693 0.000000156 41 1 0.000001465 0.000001872 0.000000937 42 1 0.000001376 0.000001221 0.000000545 43 1 0.000000163 -0.000000754 -0.000000507 44 1 -0.000001830 -0.000001021 -0.000000319 45 1 -0.000001702 -0.000000583 -0.000000020 46 1 0.000002725 -0.000000413 -0.000000796 47 1 0.000002726 -0.000001922 -0.000001762 48 1 0.000002609 -0.000000917 -0.000001112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003194 RMS 0.000001352 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 0.000000045 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= -1.05D-11 DEPred=-9.27D-12 R= 1.13D+00 Trust test= 1.13D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-3.00298570D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976480D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 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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=-9.252193D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995619 7.983393 6.705351 2 9 0 -2.015820 10.796386 2.824369 3 9 0 2.461921 9.478500 0.052750 4 8 0 1.049063 8.394233 4.505522 5 7 0 1.083581 11.158343 5.096596 6 7 0 2.107078 10.873411 5.928117 7 7 0 2.704421 12.485606 4.456996 8 7 0 -0.529294 7.361546 6.476197 9 7 0 3.815243 4.266424 11.913516 10 6 0 3.051367 11.696196 5.506314 11 6 0 1.457778 12.111897 4.225239 12 6 0 -0.144641 10.403713 5.144057 13 6 0 -0.084435 9.167517 4.203926 14 6 0 -1.387741 8.321467 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201484 7.296354 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738413 11.211702 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089772 6.418183 10.052229 22 6 0 0.857431 5.854169 10.892029 23 6 0 2.034939 5.317650 10.349718 24 6 0 2.252407 5.352669 8.964998 25 6 0 1.295650 5.915979 8.134338 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202558 9.324516 2.032184 28 6 0 1.349019 9.801978 0.737675 29 6 0 0.392156 10.601097 0.127937 30 6 0 -0.751291 10.927087 0.851524 31 6 0 -0.895472 10.448476 2.144773 32 1 0 4.023669 11.731608 5.978900 33 1 0 0.798730 12.498504 3.461023 34 1 0 0.851650 7.943410 5.351502 35 1 0 -2.242823 8.955945 4.124740 36 1 0 -2.739597 7.103868 8.978926 37 1 0 -0.985774 6.852614 10.484251 38 1 0 0.697625 5.833810 11.965115 39 1 0 3.164661 4.936639 8.549746 40 1 0 1.455237 5.938321 7.061679 41 1 0 1.971926 8.707471 2.479591 42 1 0 0.541105 10.957480 -0.885612 43 1 0 -1.532114 11.548535 0.425907 44 1 0 -0.974364 11.057406 4.872955 45 1 0 -0.277739 10.078346 6.177003 46 1 0 -0.497669 6.482883 3.650289 47 1 0 -2.273076 6.493707 3.600655 48 1 0 -1.346258 7.412245 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413712 3.860093 5.492001 2.826812 0.000000 6 N 5.915557 5.161150 6.049101 3.047867 1.349132 7 N 7.603649 5.272533 5.338434 4.413830 2.190396 8 N 2.553814 5.229124 7.395237 2.727859 4.349750 9 N 9.344982 12.619600 13.025935 8.920142 10.071291 10 C 7.196433 5.803350 5.916669 3.989207 2.080706 11 C 6.559592 3.969746 5.035151 3.750551 1.344824 12 C 4.052612 3.006070 5.794100 2.422946 1.442306 13 C 4.016749 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744745 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199873 7.172932 2.922787 4.249579 17 C 1.715008 6.301592 9.520812 4.941143 5.873333 18 C 2.541795 6.309951 8.755333 4.027015 5.291365 19 C 8.184294 11.505244 12.136647 7.887247 9.074480 20 C 3.980050 7.583434 9.425495 4.684663 5.985499 21 C 4.700578 8.667196 10.764119 5.997306 6.957311 22 C 6.075185 9.887781 11.541236 6.875763 7.859545 23 C 6.759742 10.151654 11.114069 6.677720 7.912905 24 C 6.290350 9.249819 9.823163 5.530468 7.073650 25 C 4.973047 7.935992 8.908636 4.401232 6.062608 26 C 5.254619 2.376096 3.627787 2.357450 2.959180 27 C 6.423534 3.626557 2.351142 2.646958 3.573192 28 C 7.602387 4.082313 1.346221 4.033409 4.572786 29 C 7.848042 3.620391 2.355802 4.946214 5.047393 30 C 6.926011 2.346963 3.614024 4.796700 4.630430 31 C 5.593400 1.355755 4.073021 3.684327 3.624062 32 H 7.990448 6.877582 6.529534 4.707143 3.122693 33 H 6.731195 3.350257 4.847984 4.242486 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233352 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213676 10.600532 6.002527 6.791755 37 H 4.426989 8.676873 11.295933 6.500950 7.200580 38 H 6.776864 10.749102 12.581771 7.894606 8.699205 39 H 7.115727 9.692986 9.660294 5.725946 7.413821 40 H 4.911152 7.321464 7.916525 3.567971 5.590018 41 H 6.561847 4.514926 2.593094 2.248153 3.693866 42 H 8.886863 4.508634 2.599507 5.991042 6.010112 43 H 7.367734 2.559750 4.514045 5.766746 5.367444 44 H 4.110074 2.312891 6.126612 3.364782 2.072521 45 H 3.472010 3.844042 6.735876 2.718546 2.046183 46 H 4.221930 4.646853 5.538518 2.603279 5.143159 47 H 3.518574 4.379709 6.626976 3.932860 5.938334 48 H 4.645936 3.475776 4.927482 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425386 6.386711 0.000000 9 N 9.077175 11.152962 7.617035 0.000000 10 C 1.321581 1.358163 5.705348 9.840592 0.000000 11 C 2.203459 1.321926 5.619706 11.234709 2.086501 12 C 2.430144 3.594924 3.343252 9.958543 3.466440 13 C 3.268889 4.341828 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690470 15 C 5.704050 6.832742 3.156641 10.327851 6.706619 16 C 4.708197 6.396355 1.304223 8.880048 5.965773 17 C 5.992452 7.999199 2.304994 7.760226 7.312932 18 C 5.202794 7.317346 1.376159 6.856218 6.506623 19 C 8.147486 10.283114 6.471359 1.163318 8.997967 20 C 5.569565 7.799478 2.454855 5.389543 6.791120 21 C 6.456277 8.713654 3.724395 4.831521 7.641304 22 C 7.169019 9.423214 4.867727 3.508992 8.243092 23 C 7.100862 9.303331 5.075132 2.592301 8.073261 24 C 6.302567 8.450159 4.238818 3.509436 7.269193 25 C 5.486524 7.659469 2.858236 4.832346 6.587864 26 C 3.959599 4.231500 4.394711 11.254135 4.543498 27 C 4.289000 4.257675 5.157694 11.403996 4.594838 28 C 5.353812 4.782501 6.512634 12.713144 5.406104 29 C 6.054519 5.257252 7.186388 13.811064 6.098983 30 C 5.826230 5.231669 6.663281 13.696180 6.059605 31 C 4.848666 4.738724 5.331459 12.483466 5.332382 32 H 2.100572 2.150609 6.330420 9.538976 1.081648 33 H 3.230984 2.150299 6.102726 12.178306 3.146632 34 H 3.239365 4.986426 1.873636 8.084747 4.352715 35 H 5.084337 6.086388 3.317776 10.925054 6.119328 36 H 6.856176 8.890910 3.348953 7.721971 8.166014 37 H 6.818424 9.037474 4.065942 5.637459 8.033596 38 H 7.989336 10.229637 5.828167 3.489829 9.034588 39 H 6.575461 8.599379 4.881095 3.491045 7.413968 40 H 5.105386 7.156240 2.511319 5.648467 6.174133 41 H 4.074541 4.326775 4.903109 10.588657 4.388476 42 H 6.991869 5.963101 8.262732 14.809047 6.906796 43 H 6.631276 5.922500 7.425802 14.614668 6.844022 44 H 3.262285 3.968152 4.053129 10.891615 4.125010 45 H 2.526148 4.200786 2.744777 9.134469 3.761677 46 H 5.590165 6.851046 2.959529 9.580962 6.574125 47 H 6.616995 7.836558 3.473134 10.541919 7.684212 48 H 6.029469 6.810228 4.157806 11.271595 6.880554 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323890 1.554237 0.000000 14 C 4.741923 2.545060 1.562886 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953081 2.505770 1.501871 2.481056 17 C 7.162050 4.732499 4.781467 3.914705 4.691984 18 C 6.617674 4.331327 4.226763 3.662040 4.345549 19 C 10.276602 8.882835 8.851083 8.889262 9.228542 20 C 7.318170 5.298785 5.225766 4.916220 5.464048 21 C 8.292593 6.322786 6.462315 6.129744 6.764066 22 C 9.163278 7.398762 7.523039 7.323995 7.872312 23 C 9.165378 7.597204 7.555394 7.514811 7.903340 24 C 8.293606 6.771889 6.533123 6.569727 6.831546 25 C 7.327805 5.581753 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555857 3.558562 2.529320 3.631784 3.688253 28 C 4.184573 4.691408 3.804238 4.784255 4.697966 29 C 4.495104 5.048621 4.346950 5.135724 5.138535 30 C 4.203061 4.366668 3.844397 4.425734 4.666691 31 C 3.554306 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157675 6.595073 7.551891 33 H 1.080665 2.847929 3.525246 4.801867 5.820943 34 H 4.360292 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080585 5.685859 5.840305 4.953290 5.697778 37 H 8.532657 6.468036 6.753790 6.299237 7.052738 38 H 9.994893 8.253500 8.483000 8.258005 8.858137 39 H 8.549803 7.241485 6.880633 7.045291 7.165093 40 H 6.794000 5.116309 4.578761 4.582250 4.736418 41 H 3.860278 3.802167 2.722791 3.875185 3.838270 42 H 5.319189 6.093753 5.431267 6.189513 6.109928 43 H 4.867418 5.049420 4.694513 5.099549 5.380123 44 H 2.728883 1.090528 2.193458 2.811999 4.226494 45 H 3.310095 1.091126 2.181745 2.752682 4.187711 46 H 5.986663 4.210568 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201588 7.933837 12.642358 9.045035 31 C 4.513858 6.829842 6.574512 11.406907 7.713147 32 H 6.755942 7.922144 7.025862 8.792120 7.098736 33 H 5.677229 7.564796 7.155650 11.189752 8.006921 34 H 2.414120 4.133192 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611604 2.942187 37 H 4.824489 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648540 6.840813 42 H 7.644920 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765171 8.638859 13.542564 9.826035 44 H 3.360263 5.081027 4.953755 9.799815 6.063665 45 H 2.558338 3.871798 3.485469 8.044569 4.414994 46 H 2.756293 4.798091 4.169255 8.518657 5.050779 47 H 2.703064 4.532841 4.421249 9.433382 5.597160 48 H 3.435157 5.726937 5.397136 10.189866 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850092 6.650123 27 C 8.627746 9.521516 9.269801 8.058638 6.990212 28 C 10.014046 10.905859 10.628784 9.396877 8.355504 29 C 10.780566 11.773508 11.623182 10.445103 9.320358 30 C 10.267464 11.363724 11.377370 10.291978 9.074169 31 C 8.911805 10.034680 10.111073 9.076996 7.824284 32 H 7.857792 8.289040 8.012363 7.262576 6.775657 33 H 9.011312 9.968475 10.027313 9.136185 8.088043 34 H 5.030848 5.921351 5.768618 4.661696 3.471568 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175346 8.952795 8.569350 7.307111 6.342392 42 H 11.859157 12.839653 12.659853 11.461980 10.360770 43 H 11.003043 12.152179 12.248666 11.208365 9.957000 44 H 7.009264 8.164460 8.485025 7.726636 6.497988 45 H 5.333808 6.431466 6.739752 6.042067 4.861276 46 H 6.415248 7.394213 7.256323 6.089863 4.862517 47 H 6.811411 7.960729 8.092709 7.110424 5.798607 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510010 5.415656 6.192549 6.978519 7.052481 33 H 3.027616 3.504120 3.871782 3.856802 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062022 4.101708 36 H 7.271858 8.290300 9.587221 10.018907 9.199187 37 H 8.272496 9.073948 10.447285 11.099688 10.461632 38 H 9.975706 10.540546 11.925858 12.764761 12.310676 39 H 8.076084 8.098267 9.380647 10.521394 10.511079 40 H 5.840844 6.068441 7.411623 8.423088 8.265748 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958911 4.029722 45 H 3.453155 4.465318 5.684102 6.108456 5.413441 46 H 3.330105 3.685635 4.786436 5.491670 5.258171 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207546 3.967098 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367488 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980540 4.932099 0.000000 35 H 2.821927 7.100080 4.716067 3.479359 0.000000 36 H 7.828975 8.726849 8.489353 5.173016 5.219205 37 H 9.082140 8.318491 9.186200 5.559773 6.815245 38 H 10.966869 9.037774 10.804997 6.943631 8.936747 39 H 9.374897 7.315651 9.416716 4.961799 8.060793 40 H 7.074129 6.428952 7.512106 2.703591 5.604223 41 H 3.371227 5.059666 4.087974 3.175953 4.531265 42 H 3.392061 7.736217 4.618914 6.934166 6.071245 43 H 2.137743 7.857224 3.942994 6.552919 4.572526 44 H 2.796426 5.163138 2.685922 3.641471 2.566117 45 H 4.096031 4.612443 3.793745 2.552435 3.055016 46 H 4.260370 7.308491 6.156637 2.616855 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765518 5.621146 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727035 2.462672 0.000000 39 H 6.304073 4.963808 4.307660 0.000000 40 H 4.757202 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732873 9.992845 7.244899 5.378726 42 H 11.087040 12.184214 13.835378 11.496067 9.443889 43 H 9.714280 11.113976 13.068403 11.479270 9.188702 44 H 5.967036 7.011922 8.965503 8.253128 6.074414 45 H 4.770643 5.427619 7.243595 6.627004 4.574458 46 H 5.814314 6.861340 8.425341 6.309375 3.968372 47 H 5.432839 7.012122 8.900827 7.515780 5.117368 48 H 6.732157 8.111853 9.907823 8.018688 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067126 1.773242 0.000000 46 H 3.523950 6.455654 6.093238 4.759035 4.400001 47 H 4.917070 6.926144 6.014927 4.912510 4.844437 48 H 3.562910 5.188881 4.586887 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970328123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426293541 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3302. 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 3.77D-15 for 3302. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2960 2759. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000237 -0.000003012 -0.000001949 2 9 -0.000000485 -0.000001570 -0.000000811 3 9 0.000002064 0.000002702 0.000001353 4 8 0.000000635 0.000000656 0.000000521 5 7 -0.000001902 0.000000654 0.000000880 6 7 -0.000002378 0.000001539 0.000001421 7 7 -0.000002919 0.000002273 0.000002036 8 7 0.000000520 -0.000000861 -0.000000655 9 7 0.000000172 0.000001850 0.000001253 10 6 -0.000002669 0.000002156 0.000001925 11 6 -0.000002323 0.000001132 0.000001034 12 6 -0.000001433 -0.000000243 0.000000087 13 6 0.000000088 -0.000000212 -0.000000114 14 6 0.000000781 -0.000001241 -0.000000993 15 6 0.000002306 -0.000001196 -0.000001246 16 6 0.000000373 -0.000001572 -0.000001055 17 6 -0.000000333 -0.000002593 -0.000001535 18 6 -0.000000007 -0.000001424 -0.000001012 19 6 -0.000000191 0.000001451 0.000000611 20 6 0.000000020 -0.000000720 -0.000000526 21 6 -0.000000683 -0.000001164 -0.000000444 22 6 -0.000000660 -0.000000468 -0.000000175 23 6 0.000000207 0.000000571 0.000000415 24 6 0.000000786 0.000001039 0.000000659 25 6 0.000000816 0.000000363 0.000000097 26 6 0.000000459 0.000000230 -0.000000015 27 6 0.000001107 0.000001322 0.000000650 28 6 0.000001641 0.000001611 0.000000653 29 6 0.000001094 0.000000935 0.000000403 30 6 0.000000413 -0.000000140 -0.000000182 31 6 0.000000267 -0.000000556 -0.000000344 32 1 -0.000002994 0.000003040 0.000002571 33 1 -0.000002273 0.000000701 0.000000905 34 1 0.000000532 0.000000526 0.000000106 35 1 0.000000375 -0.000001947 -0.000001332 36 1 -0.000000758 -0.000003185 -0.000001902 37 1 -0.000001335 -0.000001960 -0.000000997 38 1 -0.000001280 -0.000000771 -0.000000276 39 1 0.000001339 0.000001914 0.000000928 40 1 0.000001322 0.000000684 0.000000189 41 1 0.000001465 0.000001887 0.000000907 42 1 0.000001399 0.000001226 0.000000490 43 1 0.000000186 -0.000000745 -0.000000519 44 1 -0.000001828 -0.000000997 -0.000000275 45 1 -0.000001716 -0.000000687 -0.000000118 46 1 0.000002701 -0.000000400 -0.000000786 47 1 0.000002734 -0.000001882 -0.000001745 48 1 0.000002603 -0.000000918 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003185 RMS 0.000001354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000049 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= 2.27D-12 DEPred=-9.25D-12 R=-2.46D-01 Trust test=-2.46D-01 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-3.54605952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 -0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 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-0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.078827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983385 6.705346 2 9 0 -2.015821 10.796395 2.824373 3 9 0 2.461900 9.478485 0.052733 4 8 0 1.049061 8.394237 4.505519 5 7 0 1.083589 11.158336 5.096603 6 7 0 2.107065 10.873409 5.928150 7 7 0 2.704452 12.485577 4.457018 8 7 0 -0.529292 7.361555 6.476197 9 7 0 3.815249 4.266441 11.913518 10 6 0 3.051371 11.696180 5.506354 11 6 0 1.457812 12.111873 4.225239 12 6 0 -0.144641 10.403718 5.144053 13 6 0 -0.084436 9.167521 4.203922 14 6 0 -1.387742 8.321472 4.371863 15 6 0 -1.376301 7.099210 3.446650 16 6 0 -1.519538 7.873715 5.799364 17 6 0 -2.201486 7.296346 8.061287 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016504 4.738427 11.211703 20 6 0 0.111995 6.451378 8.664037 21 6 0 -0.089779 6.418168 10.052225 22 6 0 0.857424 5.854158 10.892026 23 6 0 2.034944 5.317661 10.349718 24 6 0 2.252422 5.352699 8.965000 25 6 0 1.295664 5.916005 8.134339 26 6 0 0.061835 9.644873 2.768030 27 6 0 1.202547 9.324511 2.032174 28 6 0 1.349004 9.801970 0.737663 29 6 0 0.392140 10.601091 0.127928 30 6 0 -0.751302 10.927087 0.851520 31 6 0 -0.895477 10.448479 2.144772 32 1 0 4.023662 11.731591 5.978962 33 1 0 0.798783 12.498474 3.461003 34 1 0 0.851649 7.943417 5.351500 35 1 0 -2.242824 8.955951 4.124740 36 1 0 -2.739600 7.103854 8.978919 37 1 0 -0.985791 6.852581 10.484246 38 1 0 0.697610 5.833784 11.965111 39 1 0 3.164685 4.936685 8.549749 40 1 0 1.455259 5.938360 7.061682 41 1 0 1.971916 8.707464 2.479578 42 1 0 0.541085 10.957471 -0.885622 43 1 0 -1.532124 11.548538 0.425906 44 1 0 -0.974357 11.057418 4.872946 45 1 0 -0.277749 10.078351 6.176998 46 1 0 -0.497674 6.482886 3.650285 47 1 0 -2.273081 6.493713 3.600655 48 1 0 -1.346264 7.412250 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892339 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622499 4.241475 4.795728 0.000000 5 N 5.413717 3.860100 5.492019 2.826803 0.000000 6 N 5.915546 5.161157 6.049153 3.047876 1.349132 7 N 7.603654 5.272555 5.338461 4.413812 2.190396 8 N 2.553814 5.229121 7.395236 2.727857 4.349737 9 N 9.344982 12.619597 13.025943 8.920143 10.071271 10 C 7.196426 5.803366 5.916725 3.989203 2.080706 11 C 6.559605 3.969764 5.035150 3.750527 1.344824 12 C 4.052621 3.006064 5.794105 2.422946 1.442306 13 C 4.016752 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900280 2.441551 3.831517 15 C 3.744738 3.803339 5.649019 2.946300 5.024929 16 C 1.735412 4.199872 7.172929 2.922786 4.249574 17 C 1.715008 6.301593 9.520811 4.941145 5.873332 18 C 2.541795 6.309950 8.755333 4.027016 5.291356 19 C 8.184294 11.505241 12.136653 7.887248 9.074461 20 C 3.980050 7.583432 9.425497 4.684663 5.985485 21 C 4.700577 8.667199 10.764128 5.997313 6.957311 22 C 6.075184 9.887783 11.541246 6.875769 7.859541 23 C 6.759743 10.151651 11.114075 6.677720 7.912887 24 C 6.290351 9.249812 9.823161 5.530462 7.073619 25 C 4.973048 7.935985 8.908632 4.401225 6.062577 26 C 5.254621 2.376095 3.627787 2.357451 2.959190 27 C 6.423533 3.626557 2.351142 2.646960 3.573204 28 C 7.602385 4.082314 1.346221 4.033412 4.572804 29 C 7.848040 3.620392 2.355802 4.946215 5.047411 30 C 6.926011 2.346963 3.614025 4.796701 4.630446 31 C 5.593401 1.355755 4.073021 3.684327 3.624073 32 H 7.990434 6.877599 6.529608 4.707146 3.122692 33 H 6.731218 3.350278 4.847948 4.242454 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233338 35 H 2.858691 2.264888 6.244094 3.361105 4.106098 36 H 2.451174 7.213677 10.600532 6.002529 6.791757 37 H 4.426988 8.676881 11.295946 6.500962 7.200593 38 H 6.776863 10.749106 12.581785 7.894615 8.699208 39 H 7.115728 9.692975 9.660287 5.725935 7.413779 40 H 4.911155 7.321453 7.916513 3.567954 5.589975 41 H 6.561846 4.514926 2.593094 2.248156 3.693875 42 H 8.886860 4.508634 2.599507 5.991044 6.010131 43 H 7.367734 2.559751 4.514045 5.766747 5.367460 44 H 4.110095 2.312883 6.126610 3.364782 2.072522 45 H 3.472012 3.844031 6.735884 2.718549 2.046182 46 H 4.221923 4.646854 5.538509 2.603282 5.143157 47 H 3.518563 4.379711 6.626965 3.932862 5.938333 48 H 4.645931 3.475779 4.927471 3.337082 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425365 6.386688 0.000000 9 N 9.077144 11.152912 7.617035 0.000000 10 C 1.321581 1.358163 5.705323 9.840542 0.000000 11 C 2.203459 1.321926 5.619690 11.234676 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268898 4.341826 2.936433 9.933076 4.233643 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704057 6.832740 3.156644 10.327857 6.706623 16 C 4.708184 6.396347 1.304223 8.880048 5.965760 17 C 5.992434 7.999193 2.304994 7.760226 7.312914 18 C 5.202771 7.317327 1.376160 6.856218 6.506597 19 C 8.147455 10.283068 6.471359 1.163318 8.997919 20 C 5.569537 7.799449 2.454856 5.389542 6.791085 21 C 6.456260 8.713640 3.724397 4.831520 7.641280 22 C 7.168999 9.423192 4.867728 3.508991 8.243062 23 C 7.100831 9.303288 5.075133 2.592300 8.073215 24 C 6.302525 8.450100 4.238818 3.509436 7.269133 25 C 5.486482 7.659415 2.858236 4.832346 6.587809 26 C 3.959624 4.231513 4.394710 11.254137 4.543523 27 C 4.289040 4.257690 5.157693 11.404001 4.594876 28 C 5.353858 4.782530 6.512633 12.713150 5.406154 29 C 6.054560 5.257290 7.186386 13.811068 6.099032 30 C 5.826260 5.231705 6.663279 13.696181 6.059645 31 C 4.848688 4.738749 5.331457 12.483467 5.332410 32 H 2.100572 2.150610 6.330391 9.538913 1.081648 33 H 3.230984 2.150299 6.102714 12.178278 3.146632 34 H 3.239359 4.986401 1.873634 8.084748 4.352699 35 H 5.084335 6.086395 3.317776 10.925054 6.119331 36 H 6.856157 8.890907 3.348953 7.721971 8.165996 37 H 6.818418 9.037478 4.065944 5.637458 8.033587 38 H 7.989323 10.229625 5.828169 3.489828 9.034567 39 H 6.575411 8.599304 4.881094 3.491046 7.413896 40 H 5.105335 7.156172 2.511318 5.648467 6.174066 41 H 4.074583 4.326779 4.903108 10.588663 4.388509 42 H 6.991913 5.963143 8.262729 14.809052 6.906851 43 H 6.631303 5.922540 7.425801 14.614669 6.844061 44 H 3.262281 3.968157 4.053135 10.891618 4.125010 45 H 2.526139 4.200784 2.744772 9.134473 3.761671 46 H 5.590172 6.851038 2.959533 9.580968 6.574127 47 H 6.616997 7.836557 3.473138 10.541926 7.684213 48 H 6.029483 6.810233 4.157809 11.271601 6.880567 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323883 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810782 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953082 2.505770 1.501871 2.481056 17 C 7.162054 4.732507 4.781470 3.914705 4.691979 18 C 6.617665 4.331331 4.226765 3.662041 4.345549 19 C 10.276571 8.882834 8.851084 8.889264 9.228547 20 C 7.318153 5.298787 5.225767 4.916220 5.464049 21 C 8.292592 6.322798 6.462323 6.129747 6.764066 22 C 9.163270 7.398772 7.523045 7.323997 7.872313 23 C 9.165350 7.597204 7.555395 7.514813 7.903344 24 C 8.293563 6.771879 6.533118 6.569728 6.831553 25 C 7.327764 5.581743 5.284430 5.209910 5.523929 26 C 3.187209 2.502791 1.520213 2.534747 3.001527 27 C 3.555852 3.558566 2.529321 3.631780 3.688247 28 C 4.184576 4.691412 3.804238 4.784251 4.697958 29 C 4.495117 5.048624 4.346950 5.135720 5.138528 30 C 4.203080 4.366668 3.844396 4.425731 4.666687 31 C 3.554320 3.092159 2.557097 3.118721 3.625422 32 H 3.131094 4.453658 5.157683 6.595072 7.551898 33 H 1.080665 2.847931 3.525231 4.801865 5.820932 34 H 4.360267 2.662464 1.921359 2.473356 3.050394 35 H 4.864633 2.745433 2.170177 1.093068 2.158276 36 H 8.080593 5.685869 5.840308 4.953289 5.697772 37 H 8.532673 6.468057 6.753802 6.299240 7.052735 38 H 9.994895 8.253515 8.483009 8.258008 8.858136 39 H 8.549745 7.241468 6.880623 7.045290 7.165102 40 H 6.793944 5.116288 4.578747 4.582249 4.736429 41 H 3.860264 3.802172 2.722792 3.875181 3.838263 42 H 5.319205 6.093755 5.431267 6.189508 6.109921 43 H 4.867442 5.049419 4.694512 5.099546 5.380120 44 H 2.728891 1.090528 2.193459 2.812005 4.226499 45 H 3.310098 1.091126 2.181744 2.752676 4.187708 46 H 5.986651 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716842 1.403169 22 C 5.971915 4.410206 3.771789 2.451260 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451290 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202887 6.705507 27 C 4.868909 7.214645 6.516518 10.420477 7.309295 28 C 6.129234 8.515844 7.875813 11.752682 8.693909 29 C 6.577102 8.976994 8.524247 12.810471 9.495459 30 C 5.864676 8.201588 7.933836 12.642360 9.045035 31 C 4.513857 6.829843 6.574512 11.406907 7.713147 32 H 6.755926 7.922117 7.025828 8.792059 7.098692 33 H 5.677230 7.564811 7.155649 11.189726 8.006911 34 H 2.414118 4.133192 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746920 2.727942 4.584453 2.163160 38 H 6.862470 5.077763 4.648322 2.672957 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026800 2.681295 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648545 6.840815 42 H 7.644917 10.048518 9.604235 13.825682 10.568112 43 H 6.509879 8.765171 8.638858 13.542564 9.826035 44 H 3.360273 5.081046 4.953767 9.799819 6.063674 45 H 2.558333 3.871803 3.485471 8.044572 4.414997 46 H 2.756292 4.798086 4.169254 8.518663 5.050782 47 H 2.703063 4.532834 4.421247 9.433387 5.597161 48 H 3.435157 5.726933 5.397136 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968319 9.000100 8.949856 7.850087 6.650117 27 C 8.627755 9.521525 9.269804 8.058635 6.990207 28 C 10.014054 10.905868 10.628788 9.396874 8.355500 29 C 10.780573 11.773515 11.623185 10.445099 9.320353 30 C 10.267470 11.363730 11.377371 10.291973 9.074164 31 C 8.911811 10.034685 10.111073 9.076991 7.824278 32 H 7.857757 8.288998 8.012304 7.262505 6.775593 33 H 9.011319 9.968474 10.027291 9.136146 8.088007 34 H 5.030854 5.921357 5.768619 4.661691 3.471561 35 H 6.797869 8.064045 8.383722 7.524545 6.151345 36 H 2.940017 4.261491 5.278811 5.290277 4.290414 37 H 1.085446 2.135551 3.391005 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175356 8.952805 8.569354 7.307108 6.342387 42 H 11.859164 12.839660 12.659855 11.461976 10.360765 43 H 11.003048 12.152183 12.248667 11.208360 9.956994 44 H 7.009283 8.164475 8.485030 7.726631 6.497984 45 H 5.333822 6.431478 6.739756 6.042062 4.861268 46 H 6.415248 7.394214 7.256328 6.089873 4.862525 47 H 6.811407 7.960727 8.092714 7.110435 5.798618 48 H 7.818390 8.910810 8.889418 7.764967 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510041 5.415705 6.192612 6.978580 7.052529 33 H 3.027597 3.504086 3.871751 3.856787 3.417809 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008918 5.062018 4.101705 36 H 7.271860 8.290301 9.587221 10.018907 9.199187 37 H 8.272508 9.073961 10.447298 11.099699 10.461643 38 H 9.975716 10.540558 11.925871 12.764772 12.310685 39 H 8.076075 8.098258 9.380639 10.521386 10.511070 40 H 5.840832 6.068429 7.411611 8.423076 8.265737 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906600 4.958905 4.029715 45 H 3.453155 4.465323 5.684107 6.108457 5.413438 46 H 3.330103 3.685630 4.786429 5.491664 5.258168 47 H 4.009353 4.749057 5.679858 6.002815 5.434000 48 H 2.665141 3.207538 3.967088 4.283919 3.886528 31 32 33 34 35 31 C 0.000000 32 H 6.367521 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428419 4.980526 4.932071 0.000000 35 H 2.821925 7.100082 4.716078 3.479358 0.000000 36 H 7.828976 8.726821 8.489374 5.173017 5.219205 37 H 9.082151 8.318470 9.186226 5.559783 6.815248 38 H 10.966877 9.037739 10.805007 6.943639 8.936749 39 H 9.374888 7.315568 9.416660 4.961791 8.060791 40 H 7.074117 6.428880 7.512053 2.703575 5.604221 41 H 3.371227 5.059713 4.087932 3.175956 4.531262 42 H 3.392060 7.736286 4.618901 6.934167 6.071241 43 H 2.137743 7.857270 3.943009 6.552919 4.572524 44 H 2.796420 5.163136 2.685936 3.641472 2.566123 45 H 4.096026 4.612435 3.793751 2.552436 3.055006 46 H 4.260369 7.308497 6.156616 2.616860 3.063773 47 H 4.433685 8.528815 6.746333 3.864070 2.517577 48 H 3.080084 7.765535 5.621134 3.718299 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324864 0.000000 38 H 4.727032 2.462671 0.000000 39 H 6.304077 4.963808 4.307660 0.000000 40 H 4.757207 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732887 9.992858 7.244891 5.378712 42 H 11.087039 12.184226 13.835390 11.496059 9.443878 43 H 9.714280 11.113986 13.068411 11.479261 9.188692 44 H 5.967056 7.011952 8.965524 8.253116 6.074401 45 H 4.770650 5.427642 7.243613 6.626992 4.574440 46 H 5.814307 6.861337 8.425340 6.309387 3.968386 47 H 5.432829 7.012112 8.900822 7.515795 5.117386 48 H 6.732151 8.111851 9.907824 8.018697 5.635107 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955474 4.508710 0.000000 45 H 4.539959 7.164073 6.067121 1.773242 0.000000 46 H 3.523943 6.455647 6.093236 4.759040 4.400001 47 H 4.917063 6.926135 6.014923 4.912516 4.844432 48 H 3.562902 5.188872 4.586884 4.420660 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969417589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425383372 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000013 -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 2430. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2727 2710. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2252 852. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000177 -0.000003056 -0.000001846 2 9 -0.000000500 -0.000001543 -0.000000992 3 9 0.000002196 0.000002693 0.000001277 4 8 0.000000623 0.000000881 0.000000187 5 7 -0.000002225 0.000000736 0.000000774 6 7 -0.000002055 0.000001288 0.000001312 7 7 -0.000002726 0.000002035 0.000001861 8 7 0.000000369 -0.000000945 -0.000000679 9 7 0.000000044 0.000001901 0.000001138 10 6 -0.000002766 0.000002470 0.000002063 11 6 -0.000002354 0.000001224 0.000001385 12 6 -0.000001431 -0.000000499 0.000000010 13 6 0.000000215 -0.000000080 -0.000000119 14 6 0.000000742 -0.000001330 -0.000000936 15 6 0.000002300 -0.000001029 -0.000001076 16 6 0.000000319 -0.000001669 -0.000001185 17 6 -0.000000440 -0.000002553 -0.000001648 18 6 -0.000000001 -0.000001410 -0.000000789 19 6 0.000000258 0.000001248 0.000000968 20 6 0.000000010 -0.000000716 -0.000000392 21 6 -0.000000752 -0.000001072 -0.000000686 22 6 -0.000000654 -0.000000476 -0.000000167 23 6 -0.000000054 0.000000667 0.000000427 24 6 0.000000769 0.000001049 0.000000437 25 6 0.000000734 0.000000360 0.000000071 26 6 0.000000554 0.000000208 0.000000101 27 6 0.000001289 0.000001280 0.000000539 28 6 0.000001320 0.000001673 0.000000879 29 6 0.000001182 0.000000927 0.000000350 30 6 0.000000542 -0.000000178 -0.000000216 31 6 0.000000063 -0.000000420 -0.000000357 32 1 -0.000003013 0.000003037 0.000002500 33 1 -0.000002299 0.000000741 0.000000913 34 1 0.000000567 0.000000377 0.000000286 35 1 0.000000342 -0.000001975 -0.000001329 36 1 -0.000000650 -0.000003192 -0.000001908 37 1 -0.000001303 -0.000001936 -0.000000999 38 1 -0.000001248 -0.000000760 -0.000000231 39 1 0.000001368 0.000001868 0.000000954 40 1 0.000001311 0.000000691 0.000000165 41 1 0.000001462 0.000001873 0.000000938 42 1 0.000001376 0.000001223 0.000000543 43 1 0.000000161 -0.000000753 -0.000000508 44 1 -0.000001830 -0.000001021 -0.000000321 45 1 -0.000001697 -0.000000581 -0.000000023 46 1 0.000002725 -0.000000412 -0.000000796 47 1 0.000002727 -0.000001925 -0.000001764 48 1 0.000002609 -0.000000917 -0.000001112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003192 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000049 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= -4.23D-11 DEPred=-1.08D-11 R= 3.92D+00 Trust test= 3.92D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-3.60727293D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976479D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 -0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10825 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 -0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 -0.00000 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D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.124286D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983393 6.705351 2 9 0 -2.015820 10.796386 2.824369 3 9 0 2.461921 9.478500 0.052751 4 8 0 1.049063 8.394232 4.505522 5 7 0 1.083581 11.158343 5.096596 6 7 0 2.107078 10.873411 5.928115 7 7 0 2.704420 12.485607 4.456995 8 7 0 -0.529294 7.361546 6.476198 9 7 0 3.815243 4.266424 11.913516 10 6 0 3.051368 11.696196 5.506312 11 6 0 1.457777 12.111898 4.225239 12 6 0 -0.144641 10.403713 5.144057 13 6 0 -0.084435 9.167517 4.203926 14 6 0 -1.387741 8.321467 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201485 7.296354 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738412 11.211702 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089772 6.418182 10.052229 22 6 0 0.857431 5.854169 10.892029 23 6 0 2.034938 5.317649 10.349718 24 6 0 2.252407 5.352669 8.964998 25 6 0 1.295650 5.915979 8.134338 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202558 9.324516 2.032185 28 6 0 1.349020 9.801978 0.737676 29 6 0 0.392156 10.601097 0.127937 30 6 0 -0.751291 10.927087 0.851524 31 6 0 -0.895472 10.448476 2.144773 32 1 0 4.023669 11.731608 5.978898 33 1 0 0.798728 12.498505 3.461023 34 1 0 0.851650 7.943409 5.351502 35 1 0 -2.242823 8.955945 4.124740 36 1 0 -2.739597 7.103868 8.978926 37 1 0 -0.985774 6.852613 10.484251 38 1 0 0.697625 5.833809 11.965115 39 1 0 3.164661 4.936639 8.549746 40 1 0 1.455237 5.938321 7.061679 41 1 0 1.971927 8.707471 2.479592 42 1 0 0.541106 10.957480 -0.885612 43 1 0 -1.532113 11.548535 0.425907 44 1 0 -0.974364 11.057406 4.872955 45 1 0 -0.277739 10.078346 6.177003 46 1 0 -0.497669 6.482883 3.650289 47 1 0 -2.273076 6.493707 3.600656 48 1 0 -1.346258 7.412245 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413712 3.860092 5.492000 2.826812 0.000000 6 N 5.915558 5.161149 6.049099 3.047867 1.349132 7 N 7.603649 5.272532 5.338432 4.413831 2.190396 8 N 2.553814 5.229124 7.395237 2.727859 4.349751 9 N 9.344982 12.619600 13.025934 8.920141 10.071292 10 C 7.196434 5.803349 5.916667 3.989207 2.080706 11 C 6.559592 3.969746 5.035151 3.750552 1.344824 12 C 4.052612 3.006070 5.794100 2.422946 1.442306 13 C 4.016749 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744745 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199873 7.172932 2.922787 4.249579 17 C 1.715008 6.301592 9.520812 4.941143 5.873333 18 C 2.541795 6.309951 8.755333 4.027016 5.291366 19 C 8.184294 11.505244 12.136646 7.887247 9.074481 20 C 3.980050 7.583434 9.425495 4.684663 5.985499 21 C 4.700578 8.667197 10.764119 5.997306 6.957312 22 C 6.075185 9.887782 11.541236 6.875763 7.859546 23 C 6.759742 10.151654 11.114069 6.677720 7.912906 24 C 6.290350 9.249819 9.823163 5.530467 7.073651 25 C 4.973047 7.935992 8.908636 4.401232 6.062609 26 C 5.254620 2.376096 3.627787 2.357450 2.959180 27 C 6.423534 3.626557 2.351142 2.646958 3.573191 28 C 7.602387 4.082313 1.346221 4.033409 4.572786 29 C 7.848043 3.620391 2.355802 4.946214 5.047392 30 C 6.926012 2.346963 3.614024 4.796700 4.630429 31 C 5.593400 1.355755 4.073021 3.684327 3.624061 32 H 7.990449 6.877581 6.529531 4.707143 3.122693 33 H 6.731194 3.350256 4.847985 4.242488 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233352 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213676 10.600532 6.002527 6.791756 37 H 4.426989 8.676874 11.295933 6.500950 7.200581 38 H 6.776864 10.749102 12.581771 7.894606 8.699206 39 H 7.115727 9.692985 9.660294 5.725946 7.413821 40 H 4.911152 7.321464 7.916525 3.567971 5.590019 41 H 6.561848 4.514926 2.593094 2.248153 3.693865 42 H 8.886863 4.508634 2.599507 5.991042 6.010111 43 H 7.367734 2.559750 4.514045 5.766746 5.367443 44 H 4.110073 2.312891 6.126612 3.364782 2.072521 45 H 3.472010 3.844043 6.735876 2.718546 2.046183 46 H 4.221930 4.646853 5.538518 2.603279 5.143159 47 H 3.518574 4.379709 6.626977 3.932860 5.938334 48 H 4.645936 3.475776 4.927483 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425387 6.386711 0.000000 9 N 9.077176 11.152964 7.617035 0.000000 10 C 1.321581 1.358163 5.705349 9.840594 0.000000 11 C 2.203459 1.321926 5.619707 11.234710 2.086501 12 C 2.430144 3.594924 3.343252 9.958543 3.466441 13 C 3.268888 4.341828 2.936435 9.933074 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690470 15 C 5.704050 6.832742 3.156641 10.327851 6.706619 16 C 4.708198 6.396356 1.304223 8.880048 5.965774 17 C 5.992453 7.999200 2.304994 7.760226 7.312933 18 C 5.202795 7.317347 1.376159 6.856218 6.506625 19 C 8.147487 10.283116 6.471358 1.163318 8.997969 20 C 5.569566 7.799479 2.454855 5.389542 6.791122 21 C 6.456278 8.713656 3.724395 4.831521 7.641306 22 C 7.169020 9.423216 4.867727 3.508992 8.243094 23 C 7.100863 9.303333 5.075132 2.592301 8.073263 24 C 6.302568 8.450160 4.238818 3.509436 7.269194 25 C 5.486525 7.659470 2.858236 4.832346 6.587865 26 C 3.959598 4.231500 4.394711 11.254135 4.543497 27 C 4.288998 4.257674 5.157694 11.403996 4.594837 28 C 5.353810 4.782500 6.512634 12.713144 5.406102 29 C 6.054517 5.257251 7.186388 13.811063 6.098981 30 C 5.826228 5.231667 6.663281 13.696179 6.059603 31 C 4.848665 4.738722 5.331459 12.483466 5.332381 32 H 2.100572 2.150609 6.330421 9.538979 1.081648 33 H 3.230984 2.150299 6.102726 12.178307 3.146632 34 H 3.239366 4.986427 1.873636 8.084746 4.352715 35 H 5.084337 6.086388 3.317776 10.925054 6.119328 36 H 6.856177 8.890911 3.348953 7.721971 8.166015 37 H 6.818426 9.037476 4.065942 5.637459 8.033598 38 H 7.989338 10.229639 5.828167 3.489829 9.034591 39 H 6.575461 8.599381 4.881095 3.491045 7.413969 40 H 5.105387 7.156241 2.511319 5.648467 6.174133 41 H 4.074540 4.326775 4.903109 10.588656 4.388474 42 H 6.991868 5.963099 8.262732 14.809047 6.906794 43 H 6.631275 5.922498 7.425802 14.614668 6.844021 44 H 3.262285 3.968152 4.053129 10.891615 4.125010 45 H 2.526148 4.200786 2.744777 9.134469 3.761677 46 H 5.590164 6.851047 2.959529 9.580961 6.574125 47 H 6.616995 7.836558 3.473134 10.541919 7.684212 48 H 6.029469 6.810228 4.157806 11.271595 6.880554 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741923 2.545060 1.562886 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953081 2.505770 1.501871 2.481056 17 C 7.162050 4.732499 4.781467 3.914705 4.691984 18 C 6.617674 4.331328 4.226763 3.662040 4.345549 19 C 10.276603 8.882834 8.851083 8.889262 9.228542 20 C 7.318171 5.298785 5.225766 4.916219 5.464048 21 C 8.292594 6.322786 6.462315 6.129744 6.764066 22 C 9.163279 7.398762 7.523039 7.323995 7.872312 23 C 9.165379 7.597204 7.555394 7.514811 7.903340 24 C 8.293607 6.771889 6.533123 6.569727 6.831546 25 C 7.327806 5.581753 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555857 3.558562 2.529320 3.631784 3.688253 28 C 4.184573 4.691408 3.804238 4.784255 4.697966 29 C 4.495103 5.048621 4.346950 5.135724 5.138535 30 C 4.203060 4.366668 3.844397 4.425734 4.666691 31 C 3.554306 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453659 5.157675 6.595073 7.551891 33 H 1.080665 2.847929 3.525247 4.801867 5.820943 34 H 4.360293 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080585 5.685859 5.840305 4.953290 5.697778 37 H 8.532658 6.468036 6.753790 6.299237 7.052738 38 H 9.994894 8.253500 8.483000 8.258005 8.858137 39 H 8.549804 7.241485 6.880632 7.045290 7.165092 40 H 6.794001 5.116308 4.578760 4.582250 4.736418 41 H 3.860279 3.802167 2.722791 3.875185 3.838271 42 H 5.319188 6.093752 5.431267 6.189513 6.109928 43 H 4.867417 5.049420 4.694513 5.099549 5.380123 44 H 2.728882 1.090528 2.193458 2.811999 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986664 4.210568 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451290 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420473 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201588 7.933837 12.642358 9.045035 31 C 4.513858 6.829842 6.574512 11.406907 7.713147 32 H 6.755942 7.922146 7.025863 8.792123 7.098738 33 H 5.677229 7.564796 7.155651 11.189753 8.006921 34 H 2.414120 4.133192 3.109912 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611604 2.942187 37 H 4.824490 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882378 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648539 6.840813 42 H 7.644920 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765171 8.638859 13.542563 9.826035 44 H 3.360263 5.081027 4.953755 9.799815 6.063665 45 H 2.558338 3.871798 3.485469 8.044569 4.414994 46 H 2.756293 4.798091 4.169255 8.518657 5.050779 47 H 2.703064 4.532841 4.421249 9.433381 5.597160 48 H 3.435157 5.726937 5.397136 10.189866 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850092 6.650122 27 C 8.627746 9.521516 9.269800 8.058638 6.990212 28 C 10.014046 10.905859 10.628784 9.396877 8.355504 29 C 10.780566 11.773508 11.623182 10.445103 9.320358 30 C 10.267464 11.363724 11.377370 10.291977 9.074169 31 C 8.911806 10.034680 10.111073 9.076996 7.824284 32 H 7.857794 8.289042 8.012365 7.262577 6.775659 33 H 9.011313 9.968475 10.027314 9.136186 8.088043 34 H 5.030848 5.921351 5.768617 4.661696 3.471567 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175346 8.952795 8.569350 7.307110 6.342391 42 H 11.859157 12.839652 12.659852 11.461979 10.360770 43 H 11.003043 12.152179 12.248666 11.208364 9.956999 44 H 7.009264 8.164460 8.485025 7.726635 6.497988 45 H 5.333808 6.431466 6.739752 6.042067 4.861276 46 H 6.415248 7.394213 7.256323 6.089863 4.862516 47 H 6.811411 7.960729 8.092709 7.110424 5.798607 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382791 2.726834 2.397688 1.386489 32 H 5.510009 5.415654 6.192547 6.978516 7.052479 33 H 3.027616 3.504122 3.871782 3.856802 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062022 4.101708 36 H 7.271858 8.290300 9.587221 10.018907 9.199187 37 H 8.272496 9.073948 10.447285 11.099688 10.461633 38 H 9.975706 10.540546 11.925858 12.764761 12.310676 39 H 8.076084 8.098266 9.380646 10.521394 10.511078 40 H 5.840844 6.068441 7.411623 8.423087 8.265747 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958911 4.029722 45 H 3.453155 4.465318 5.684101 6.108456 5.413441 46 H 3.330105 3.685636 4.786436 5.491670 5.258171 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207546 3.967098 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367487 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980540 4.932100 0.000000 35 H 2.821927 7.100080 4.716067 3.479359 0.000000 36 H 7.828975 8.726851 8.489353 5.173016 5.219205 37 H 9.082140 8.318493 9.186200 5.559773 6.815245 38 H 10.966869 9.037777 10.804998 6.943631 8.936747 39 H 9.374897 7.315652 9.416717 4.961799 8.060793 40 H 7.074128 6.428953 7.512106 2.703590 5.604223 41 H 3.371227 5.059664 4.087975 3.175953 4.531265 42 H 3.392061 7.736215 4.618914 6.934166 6.071246 43 H 2.137743 7.857223 3.942993 6.552919 4.572527 44 H 2.796426 5.163139 2.685922 3.641471 2.566116 45 H 4.096031 4.612443 3.793745 2.552435 3.055017 46 H 4.260370 7.308491 6.156637 2.616855 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765517 5.621147 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727035 2.462672 0.000000 39 H 6.304073 4.963808 4.307660 0.000000 40 H 4.757202 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732873 9.992844 7.244899 5.378725 42 H 11.087040 12.184214 13.835378 11.496066 9.443888 43 H 9.714280 11.113976 13.068403 11.479269 9.188702 44 H 5.967035 7.011923 8.965503 8.253128 6.074414 45 H 4.770643 5.427619 7.243595 6.627004 4.574458 46 H 5.814314 6.861340 8.425341 6.309375 3.968372 47 H 5.432839 7.012122 8.900827 7.515779 5.117368 48 H 6.732157 8.111853 9.907823 8.018688 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523950 6.455654 6.093238 4.759035 4.400002 47 H 4.917070 6.926145 6.014927 4.912509 4.844438 48 H 3.562910 5.188882 4.586887 4.420656 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970372591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426337994 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000013 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 2550. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2968 928. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2550. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2960 2759. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000287 -0.000002992 -0.000001969 2 9 -0.000000473 -0.000001571 -0.000000819 3 9 0.000002072 0.000002700 0.000001344 4 8 0.000000616 0.000000647 0.000000548 5 7 -0.000001787 0.000000626 0.000000950 6 7 -0.000002502 0.000001600 0.000001322 7 7 -0.000002840 0.000002364 0.000002004 8 7 0.000000459 -0.000000854 -0.000000612 9 7 0.000000110 0.000001888 0.000001200 10 6 -0.000002667 0.000002070 0.000001988 11 6 -0.000002465 0.000001035 0.000001050 12 6 -0.000001386 -0.000000179 0.000000102 13 6 0.000000072 -0.000000200 -0.000000137 14 6 0.000000777 -0.000001232 -0.000001003 15 6 0.000002307 -0.000001205 -0.000001258 16 6 0.000000458 -0.000001601 -0.000001019 17 6 -0.000000293 -0.000002614 -0.000001504 18 6 0.000000066 -0.000001423 -0.000001085 19 6 0.000000137 0.000001254 0.000000901 20 6 0.000000011 -0.000000723 -0.000000531 21 6 -0.000000695 -0.000001150 -0.000000529 22 6 -0.000000868 -0.000000370 -0.000000100 23 6 0.000000101 0.000000636 0.000000300 24 6 0.000000798 0.000001058 0.000000431 25 6 0.000000729 0.000000408 0.000000103 26 6 0.000000471 0.000000225 -0.000000040 27 6 0.000001052 0.000001331 0.000000694 28 6 0.000001669 0.000001592 0.000000660 29 6 0.000001086 0.000000946 0.000000386 30 6 0.000000379 -0.000000133 -0.000000155 31 6 0.000000299 -0.000000589 -0.000000319 32 1 -0.000002972 0.000003050 0.000002574 33 1 -0.000002264 0.000000715 0.000000894 34 1 0.000000536 0.000000537 0.000000082 35 1 0.000000379 -0.000001953 -0.000001331 36 1 -0.000000776 -0.000003184 -0.000001897 37 1 -0.000001318 -0.000001973 -0.000000988 38 1 -0.000001257 -0.000000788 -0.000000232 39 1 0.000001381 0.000001892 0.000000943 40 1 0.000001333 0.000000676 0.000000219 41 1 0.000001466 0.000001890 0.000000899 42 1 0.000001402 0.000001229 0.000000478 43 1 0.000000186 -0.000000742 -0.000000525 44 1 -0.000001819 -0.000001009 -0.000000262 45 1 -0.000001717 -0.000000688 -0.000000144 46 1 0.000002697 -0.000000398 -0.000000786 47 1 0.000002734 -0.000001882 -0.000001745 48 1 0.000002602 -0.000000921 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003184 RMS 0.000001354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000054 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= 5.23D-11 DEPred=-1.12D-11 R=-4.65D+00 Trust test=-4.65D+00 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-4.16230527D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -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 0.000132 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.293711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983383 6.705345 2 9 0 -2.015821 10.796396 2.824374 3 9 0 2.461898 9.478485 0.052731 4 8 0 1.049061 8.394237 4.505518 5 7 0 1.083590 11.158335 5.096604 6 7 0 2.107064 10.873407 5.928153 7 7 0 2.704455 12.485574 4.457021 8 7 0 -0.529292 7.361555 6.476196 9 7 0 3.815250 4.266444 11.913519 10 6 0 3.051371 11.696177 5.506358 11 6 0 1.457815 12.111871 4.225240 12 6 0 -0.144641 10.403718 5.144053 13 6 0 -0.084437 9.167521 4.203922 14 6 0 -1.387742 8.321472 4.371862 15 6 0 -1.376302 7.099210 3.446649 16 6 0 -1.519538 7.873715 5.799363 17 6 0 -2.201486 7.296345 8.061286 18 6 0 -0.888085 7.035865 7.764221 19 6 0 3.016505 4.738429 11.211703 20 6 0 0.111995 6.451378 8.664036 21 6 0 -0.089780 6.418168 10.052225 22 6 0 0.857424 5.854158 10.892026 23 6 0 2.034944 5.317662 10.349718 24 6 0 2.252424 5.352702 8.965000 25 6 0 1.295665 5.916008 8.134339 26 6 0 0.061834 9.644874 2.768030 27 6 0 1.202546 9.324511 2.032173 28 6 0 1.349002 9.801970 0.737662 29 6 0 0.392139 10.601091 0.127927 30 6 0 -0.751303 10.927088 0.851520 31 6 0 -0.895478 10.448480 2.144772 32 1 0 4.023662 11.731588 5.978967 33 1 0 0.798788 12.498472 3.461002 34 1 0 0.851649 7.943417 5.351499 35 1 0 -2.242824 8.955951 4.124740 36 1 0 -2.739600 7.103852 8.978918 37 1 0 -0.985793 6.852579 10.484245 38 1 0 0.697609 5.833783 11.965110 39 1 0 3.164687 4.936690 8.549750 40 1 0 1.455261 5.938364 7.061682 41 1 0 1.971915 8.707464 2.479577 42 1 0 0.541084 10.957471 -0.885623 43 1 0 -1.532125 11.548539 0.425906 44 1 0 -0.974356 11.057419 4.872945 45 1 0 -0.277749 10.078351 6.176997 46 1 0 -0.497675 6.482887 3.650284 47 1 0 -2.273082 6.493714 3.600655 48 1 0 -1.346265 7.412250 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892340 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622500 4.241475 4.795728 0.000000 5 N 5.413717 3.860101 5.492020 2.826802 0.000000 6 N 5.915545 5.161158 6.049157 3.047876 1.349132 7 N 7.603655 5.272558 5.338463 4.413810 2.190396 8 N 2.553814 5.229121 7.395236 2.727857 4.349735 9 N 9.344983 12.619597 13.025944 8.920143 10.071269 10 C 7.196425 5.803368 5.916729 3.989202 2.080706 11 C 6.559606 3.969767 5.035150 3.750525 1.344824 12 C 4.052623 3.006064 5.794106 2.422946 1.442306 13 C 4.016753 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900280 2.441551 3.831517 15 C 3.744737 3.803340 5.649018 2.946300 5.024929 16 C 1.735412 4.199872 7.172928 2.922786 4.249573 17 C 1.715008 6.301594 9.520811 4.941145 5.873332 18 C 2.541795 6.309950 8.755333 4.027016 5.291355 19 C 8.184294 11.505241 12.136654 7.887249 9.074458 20 C 3.980050 7.583432 9.425497 4.684663 5.985483 21 C 4.700577 8.667199 10.764129 5.997313 6.957310 22 C 6.075184 9.887783 11.541247 6.875770 7.859539 23 C 6.759743 10.151651 11.114075 6.677721 7.912884 24 C 6.290351 9.249811 9.823161 5.530461 7.073615 25 C 4.973048 7.935985 8.908632 4.401224 6.062574 26 C 5.254621 2.376095 3.627787 2.357451 2.959190 27 C 6.423533 3.626557 2.351142 2.646961 3.573205 28 C 7.602385 4.082314 1.346221 4.033412 4.572805 29 C 7.848040 3.620392 2.355802 4.946215 5.047413 30 C 6.926011 2.346963 3.614025 4.796701 4.630447 31 C 5.593401 1.355755 4.073021 3.684327 3.624075 32 H 7.990432 6.877601 6.529614 4.707145 3.122692 33 H 6.731221 3.350281 4.847945 4.242452 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233337 35 H 2.858691 2.264888 6.244094 3.361105 4.106098 36 H 2.451174 7.213678 10.600532 6.002529 6.791757 37 H 4.426987 8.676881 11.295947 6.500963 7.200593 38 H 6.776863 10.749107 12.581786 7.894616 8.699207 39 H 7.115728 9.692974 9.660287 5.725934 7.413774 40 H 4.911155 7.321452 7.916512 3.567953 5.589970 41 H 6.561846 4.514926 2.593094 2.248156 3.693876 42 H 8.886860 4.508634 2.599507 5.991044 6.010133 43 H 7.367734 2.559751 4.514045 5.766747 5.367461 44 H 4.110097 2.312883 6.126609 3.364782 2.072522 45 H 3.472013 3.844030 6.735885 2.718549 2.046182 46 H 4.221922 4.646854 5.538508 2.603282 5.143156 47 H 3.518562 4.379711 6.626965 3.932862 5.938333 48 H 4.645930 3.475780 4.927470 3.337082 5.216353 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425362 6.386686 0.000000 9 N 9.077140 11.152906 7.617036 0.000000 10 C 1.321581 1.358163 5.705320 9.840536 0.000000 11 C 2.203459 1.321926 5.619688 11.234672 2.086501 12 C 2.430143 3.594925 3.343250 9.958541 3.466440 13 C 3.268898 4.341826 2.936433 9.933076 4.233643 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704057 6.832740 3.156645 10.327858 6.706623 16 C 4.708183 6.396346 1.304223 8.880049 5.965759 17 C 5.992432 7.999193 2.304994 7.760226 7.312912 18 C 5.202768 7.317325 1.376159 6.856218 6.506594 19 C 8.147450 10.283062 6.471360 1.163318 8.997912 20 C 5.569533 7.799445 2.454855 5.389543 6.791080 21 C 6.456257 8.713637 3.724397 4.831521 7.641277 22 C 7.168996 9.423189 4.867728 3.508992 8.243058 23 C 7.100827 9.303283 5.075133 2.592301 8.073209 24 C 6.302520 8.450093 4.238818 3.509437 7.269126 25 C 5.486477 7.659409 2.858236 4.832347 6.587802 26 C 3.959626 4.231514 4.394710 11.254137 4.543525 27 C 4.289043 4.257691 5.157693 11.404002 4.594879 28 C 5.353861 4.782532 6.512633 12.713151 5.406158 29 C 6.054564 5.257293 7.186386 13.811068 6.099037 30 C 5.826263 5.231709 6.663279 13.696182 6.059649 31 C 4.848690 4.738751 5.331457 12.483467 5.332413 32 H 2.100572 2.150610 6.330388 9.538905 1.081648 33 H 3.230983 2.150299 6.102713 12.178274 3.146632 34 H 3.239358 4.986399 1.873634 8.084749 4.352696 35 H 5.084335 6.086396 3.317776 10.925055 6.119331 36 H 6.856155 8.890906 3.348953 7.721971 8.165994 37 H 6.818416 9.037477 4.065944 5.637458 8.033585 38 H 7.989320 10.229622 5.828169 3.489828 9.034563 39 H 6.575405 8.599296 4.881094 3.491046 7.413888 40 H 5.105330 7.156165 2.511318 5.648467 6.174059 41 H 4.074586 4.326779 4.903108 10.588664 4.388512 42 H 6.991917 5.963147 8.262729 14.809053 6.906856 43 H 6.631306 5.922544 7.425800 14.614669 6.844065 44 H 3.262280 3.968157 4.053135 10.891618 4.125009 45 H 2.526138 4.200784 2.744771 9.134472 3.761670 46 H 5.590172 6.851038 2.959533 9.580970 6.574126 47 H 6.616997 7.836557 3.473139 10.541927 7.684213 48 H 6.029484 6.810234 4.157809 11.271602 6.880567 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323882 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810782 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953082 2.505770 1.501871 2.481056 17 C 7.162055 4.732508 4.781470 3.914705 4.691979 18 C 6.617664 4.331331 4.226765 3.662041 4.345549 19 C 10.276567 8.882833 8.851085 8.889264 9.228548 20 C 7.318150 5.298787 5.225767 4.916220 5.464050 21 C 8.292591 6.322798 6.462323 6.129747 6.764066 22 C 9.163268 7.398772 7.523045 7.323998 7.872313 23 C 9.165347 7.597204 7.555395 7.514813 7.903345 24 C 8.293558 6.771877 6.533118 6.569728 6.831554 25 C 7.327760 5.581741 5.284429 5.209910 5.523930 26 C 3.187209 2.502791 1.520213 2.534747 3.001527 27 C 3.555852 3.558567 2.529320 3.631780 3.688247 28 C 4.184577 4.691413 3.804238 4.784251 4.697957 29 C 4.495119 5.048624 4.346950 5.135720 5.138527 30 C 4.203082 4.366668 3.844396 4.425731 4.666687 31 C 3.554322 3.092159 2.557096 3.118721 3.625422 32 H 3.131094 4.453658 5.157684 6.595072 7.551898 33 H 1.080665 2.847931 3.525230 4.801865 5.820932 34 H 4.360265 2.662463 1.921359 2.473356 3.050394 35 H 4.864634 2.745433 2.170177 1.093068 2.158276 36 H 8.080594 5.685870 5.840309 4.953289 5.697771 37 H 8.532673 6.468058 6.753803 6.299240 7.052735 38 H 9.994894 8.253515 8.483010 8.258008 8.858137 39 H 8.549739 7.241466 6.880622 7.045290 7.165104 40 H 6.793939 5.116286 4.578747 4.582249 4.736431 41 H 3.860262 3.802173 2.722792 3.875181 3.838263 42 H 5.319207 6.093755 5.431267 6.189508 6.109920 43 H 4.867445 5.049419 4.694512 5.099546 5.380120 44 H 2.728891 1.090528 2.193459 2.812006 4.226499 45 H 3.310098 1.091126 2.181744 2.752675 4.187707 46 H 5.986650 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716843 1.403169 22 C 5.971915 4.410206 3.771789 2.451261 2.424102 23 C 6.314545 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202887 6.705507 27 C 4.868909 7.214645 6.516518 10.420478 7.309295 28 C 6.129234 8.515844 7.875813 11.752683 8.693909 29 C 6.577102 8.976994 8.524247 12.810472 9.495459 30 C 5.864676 8.201588 7.933836 12.642360 9.045035 31 C 4.513857 6.829843 6.574512 11.406908 7.713147 32 H 6.755924 7.922114 7.025824 8.792051 7.098686 33 H 5.677230 7.564812 7.155649 11.189723 8.006909 34 H 2.414118 4.133193 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746919 2.727942 4.584454 2.163160 38 H 6.862470 5.077763 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026800 2.681295 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648546 6.840816 42 H 7.644917 10.048518 9.604234 13.825683 10.568112 43 H 6.509879 8.765171 8.638858 13.542564 9.826035 44 H 3.360275 5.081048 4.953768 9.799819 6.063674 45 H 2.558332 3.871804 3.485471 8.044572 4.414997 46 H 2.756292 4.798086 4.169254 8.518665 5.050782 47 H 2.703063 4.532833 4.421247 9.433389 5.597162 48 H 3.435157 5.726933 5.397136 10.189872 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968320 9.000100 8.949856 7.850087 6.650117 27 C 8.627755 9.521525 9.269804 8.058635 6.990206 28 C 10.014055 10.905869 10.628789 9.396874 8.355499 29 C 10.780574 11.773516 11.623185 10.445099 9.320353 30 C 10.267470 11.363730 11.377371 10.291973 9.074163 31 C 8.911811 10.034685 10.111073 9.076990 7.824278 32 H 7.857752 8.288992 8.012297 7.262497 6.775586 33 H 9.011319 9.968473 10.027288 9.136141 8.088003 34 H 5.030854 5.921357 5.768619 4.661691 3.471560 35 H 6.797869 8.064045 8.383722 7.524545 6.151345 36 H 2.940017 4.261490 5.278811 5.290277 4.290414 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175357 8.952806 8.569355 7.307108 6.342387 42 H 11.859164 12.839661 12.659856 11.461976 10.360765 43 H 11.003048 12.152184 12.248667 11.208360 9.956994 44 H 7.009284 8.164476 8.485030 7.726630 6.497983 45 H 5.333822 6.431478 6.739755 6.042060 4.861267 46 H 6.415248 7.394215 7.256330 6.089874 4.862527 47 H 6.811407 7.960728 8.092715 7.110437 5.798620 48 H 7.818391 8.910810 8.889419 7.764968 6.488757 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510043 5.415708 6.192618 6.978585 7.052533 33 H 3.027596 3.504084 3.871749 3.856787 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008918 5.062018 4.101705 36 H 7.271860 8.290301 9.587221 10.018907 9.199187 37 H 8.272509 9.073962 10.447299 11.099700 10.461644 38 H 9.975716 10.540559 11.925872 12.764773 12.310686 39 H 8.076075 8.098258 9.380638 10.521386 10.511070 40 H 5.840831 6.068428 7.411611 8.423076 8.265736 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906599 4.958905 4.029715 45 H 3.453155 4.465324 5.684107 6.108457 5.413438 46 H 3.330103 3.685629 4.786429 5.491664 5.258168 47 H 4.009353 4.749057 5.679858 6.002815 5.434000 48 H 2.665141 3.207538 3.967088 4.283918 3.886527 31 32 33 34 35 31 C 0.000000 32 H 6.367524 0.000000 33 H 2.967401 4.162700 0.000000 34 H 4.428419 4.980524 4.932069 0.000000 35 H 2.821925 7.100082 4.716079 3.479358 0.000000 36 H 7.828976 8.726818 8.489376 5.173017 5.219205 37 H 9.082151 8.318466 9.186227 5.559784 6.815248 38 H 10.966878 9.037734 10.805007 6.943640 8.936749 39 H 9.374888 7.315559 9.416655 4.961790 8.060791 40 H 7.074117 6.428872 7.512048 2.703574 5.604221 41 H 3.371227 5.059716 4.087929 3.175957 4.531262 42 H 3.392060 7.736292 4.618901 6.934167 6.071241 43 H 2.137743 7.857274 3.943011 6.552919 4.572524 44 H 2.796419 5.163136 2.685937 3.641472 2.566123 45 H 4.096026 4.612434 3.793751 2.552436 3.055006 46 H 4.260369 7.308496 6.156615 2.616860 3.063773 47 H 4.433685 8.528815 6.746333 3.864070 2.517577 48 H 3.080084 7.765536 5.621134 3.718300 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324863 0.000000 38 H 4.727032 2.462671 0.000000 39 H 6.304078 4.963808 4.307661 0.000000 40 H 4.757207 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732888 9.992859 7.244891 5.378711 42 H 11.087039 12.184227 13.835390 11.496059 9.443877 43 H 9.714280 11.113986 13.068411 11.479261 9.188692 44 H 5.967058 7.011953 8.965525 8.253114 6.074400 45 H 4.770651 5.427643 7.243613 6.626991 4.574438 46 H 5.814307 6.861337 8.425341 6.309389 3.968388 47 H 5.432828 7.012111 8.900822 7.515797 5.117389 48 H 6.732151 8.111851 9.907824 8.018698 5.635108 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955473 4.508710 0.000000 45 H 4.539960 7.164073 6.067121 1.773242 0.000000 46 H 3.523943 6.455647 6.093236 4.759041 4.400001 47 H 4.917063 6.926135 6.014923 4.912516 4.844431 48 H 3.562902 5.188872 4.586884 4.420660 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737623 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969356383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425322200 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000013 -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 4.22D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2255 855. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1151. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000171 -0.000003061 -0.000001837 2 9 -0.000000505 -0.000001542 -0.000000993 3 9 0.000002199 0.000002693 0.000001277 4 8 0.000000628 0.000000881 0.000000176 5 7 -0.000002234 0.000000754 0.000000759 6 7 -0.000002025 0.000001263 0.000001325 7 7 -0.000002745 0.000002014 0.000001848 8 7 0.000000364 -0.000000946 -0.000000685 9 7 0.000000050 0.000001895 0.000001144 10 6 -0.000002767 0.000002490 0.000002070 11 6 -0.000002340 0.000001245 0.000001387 12 6 -0.000001442 -0.000000516 0.000000005 13 6 0.000000219 -0.000000086 -0.000000115 14 6 0.000000736 -0.000001333 -0.000000940 15 6 0.000002302 -0.000001015 -0.000001065 16 6 0.000000316 -0.000001666 -0.000001212 17 6 -0.000000454 -0.000002549 -0.000001642 18 6 -0.000000015 -0.000001407 -0.000000776 19 6 0.000000162 0.000001310 0.000000881 20 6 0.000000014 -0.000000722 -0.000000378 21 6 -0.000000730 -0.000001079 -0.000000682 22 6 -0.000000567 -0.000000521 -0.000000189 23 6 -0.000000061 0.000000668 0.000000434 24 6 0.000000772 0.000001038 0.000000528 25 6 0.000000743 0.000000349 0.000000092 26 6 0.000000557 0.000000208 0.000000117 27 6 0.000001311 0.000001276 0.000000520 28 6 0.000001295 0.000001683 0.000000884 29 6 0.000001189 0.000000922 0.000000353 30 6 0.000000557 -0.000000182 -0.000000225 31 6 0.000000044 -0.000000405 -0.000000368 32 1 -0.000003021 0.000003037 0.000002494 33 1 -0.000002292 0.000000737 0.000000922 34 1 0.000000575 0.000000369 0.000000294 35 1 0.000000337 -0.000001976 -0.000001329 36 1 -0.000000643 -0.000003193 -0.000001914 37 1 -0.000001308 -0.000001930 -0.000000995 38 1 -0.000001245 -0.000000758 -0.000000248 39 1 0.000001354 0.000001873 0.000000961 40 1 0.000001312 0.000000693 0.000000149 41 1 0.000001465 0.000001871 0.000000940 42 1 0.000001374 0.000001221 0.000000551 43 1 0.000000161 -0.000000755 -0.000000505 44 1 -0.000001836 -0.000001019 -0.000000328 45 1 -0.000001702 -0.000000578 -0.000000009 46 1 0.000002728 -0.000000414 -0.000000796 47 1 0.000002726 -0.000001925 -0.000001763 48 1 0.000002610 -0.000000916 -0.000001115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003193 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000052 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= -7.23D-11 DEPred=-1.29D-11 R= 5.59D+00 Trust test= 5.59D+00 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-4.21397603D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976477D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 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2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 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0.00000 0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000023 0.000004 NO Predicted change in Energy=-1.355879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983393 6.705351 2 9 0 -2.015820 10.796386 2.824369 3 9 0 2.461922 9.478501 0.052751 4 8 0 1.049063 8.394232 4.505522 5 7 0 1.083581 11.158343 5.096596 6 7 0 2.107079 10.873410 5.928114 7 7 0 2.704419 12.485607 4.456994 8 7 0 -0.529294 7.361546 6.476198 9 7 0 3.815243 4.266424 11.913516 10 6 0 3.051368 11.696196 5.506311 11 6 0 1.457776 12.111898 4.225239 12 6 0 -0.144641 10.403713 5.144058 13 6 0 -0.084434 9.167517 4.203926 14 6 0 -1.387741 8.321467 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201485 7.296354 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738412 11.211702 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089772 6.418183 10.052229 22 6 0 0.857431 5.854169 10.892029 23 6 0 2.034938 5.317649 10.349718 24 6 0 2.252407 5.352669 8.964998 25 6 0 1.295650 5.915979 8.134338 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202558 9.324516 2.032185 28 6 0 1.349020 9.801979 0.737676 29 6 0 0.392157 10.601097 0.127937 30 6 0 -0.751290 10.927087 0.851524 31 6 0 -0.895472 10.448476 2.144773 32 1 0 4.023670 11.731608 5.978896 33 1 0 0.798727 12.498506 3.461024 34 1 0 0.851650 7.943409 5.351502 35 1 0 -2.242823 8.955945 4.124740 36 1 0 -2.739597 7.103868 8.978926 37 1 0 -0.985774 6.852614 10.484251 38 1 0 0.697625 5.833810 11.965116 39 1 0 3.164661 4.936638 8.549746 40 1 0 1.455237 5.938321 7.061680 41 1 0 1.971927 8.707471 2.479592 42 1 0 0.541106 10.957480 -0.885612 43 1 0 -1.532113 11.548535 0.425907 44 1 0 -0.974364 11.057406 4.872955 45 1 0 -0.277739 10.078346 6.177004 46 1 0 -0.497669 6.482883 3.650289 47 1 0 -2.273076 6.493707 3.600655 48 1 0 -1.346258 7.412245 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413712 3.860092 5.492000 2.826812 0.000000 6 N 5.915559 5.161149 6.049097 3.047867 1.349132 7 N 7.603650 5.272532 5.338432 4.413832 2.190396 8 N 2.553814 5.229124 7.395238 2.727859 4.349751 9 N 9.344982 12.619600 13.025934 8.920141 10.071292 10 C 7.196434 5.803349 5.916666 3.989207 2.080706 11 C 6.559592 3.969745 5.035151 3.750553 1.344824 12 C 4.052613 3.006070 5.794099 2.422946 1.442306 13 C 4.016749 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900286 2.441551 3.831519 15 C 3.744745 3.803337 5.649029 2.946297 5.024929 16 C 1.735412 4.199873 7.172932 2.922787 4.249580 17 C 1.715008 6.301592 9.520812 4.941143 5.873333 18 C 2.541795 6.309951 8.755333 4.027016 5.291366 19 C 8.184294 11.505244 12.136646 7.887247 9.074481 20 C 3.980050 7.583434 9.425495 4.684663 5.985500 21 C 4.700578 8.667196 10.764119 5.997306 6.957312 22 C 6.075185 9.887781 11.541236 6.875763 7.859546 23 C 6.759742 10.151654 11.114069 6.677720 7.912906 24 C 6.290350 9.249819 9.823163 5.530467 7.073651 25 C 4.973047 7.935992 8.908636 4.401232 6.062609 26 C 5.254620 2.376096 3.627787 2.357450 2.959180 27 C 6.423534 3.626557 2.351142 2.646958 3.573191 28 C 7.602387 4.082313 1.346221 4.033409 4.572785 29 C 7.848043 3.620391 2.355802 4.946214 5.047391 30 C 6.926012 2.346963 3.614024 4.796700 4.630429 31 C 5.593400 1.355755 4.073021 3.684327 3.624061 32 H 7.990450 6.877581 6.529528 4.707143 3.122693 33 H 6.731194 3.350256 4.847987 4.242489 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233353 35 H 2.858691 2.264888 6.244100 3.361105 4.106096 36 H 2.451175 7.213676 10.600532 6.002527 6.791756 37 H 4.426989 8.676873 11.295932 6.500950 7.200581 38 H 6.776864 10.749102 12.581770 7.894606 8.699206 39 H 7.115727 9.692986 9.660294 5.725946 7.413822 40 H 4.911152 7.321464 7.916525 3.567971 5.590019 41 H 6.561848 4.514926 2.593094 2.248153 3.693865 42 H 8.886863 4.508634 2.599507 5.991042 6.010111 43 H 7.367734 2.559750 4.514045 5.766746 5.367443 44 H 4.110073 2.312891 6.126612 3.364782 2.072521 45 H 3.472011 3.844043 6.735876 2.718546 2.046183 46 H 4.221930 4.646852 5.538518 2.603279 5.143159 47 H 3.518574 4.379709 6.626977 3.932860 5.938334 48 H 4.645936 3.475776 4.927483 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425387 6.386712 0.000000 9 N 9.077177 11.152965 7.617035 0.000000 10 C 1.321581 1.358163 5.705350 9.840595 0.000000 11 C 2.203458 1.321926 5.619707 11.234711 2.086501 12 C 2.430144 3.594924 3.343252 9.958542 3.466441 13 C 3.268888 4.341828 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690470 15 C 5.704050 6.832742 3.156641 10.327851 6.706618 16 C 4.708198 6.396356 1.304223 8.880048 5.965774 17 C 5.992454 7.999200 2.304994 7.760226 7.312934 18 C 5.202796 7.317348 1.376159 6.856218 6.506625 19 C 8.147487 10.283117 6.471359 1.163318 8.997970 20 C 5.569567 7.799480 2.454855 5.389543 6.791123 21 C 6.456279 8.713656 3.724395 4.831521 7.641306 22 C 7.169021 9.423217 4.867727 3.508992 8.243095 23 C 7.100864 9.303334 5.075132 2.592301 8.073264 24 C 6.302569 8.450161 4.238818 3.509436 7.269195 25 C 5.486526 7.659471 2.858236 4.832346 6.587867 26 C 3.959597 4.231499 4.394711 11.254135 4.543497 27 C 4.288997 4.257674 5.157695 11.403996 4.594836 28 C 5.353809 4.782499 6.512634 12.713144 5.406101 29 C 6.054516 5.257250 7.186388 13.811063 6.098979 30 C 5.826227 5.231666 6.663281 13.696179 6.059602 31 C 4.848664 4.738722 5.331459 12.483466 5.332380 32 H 2.100572 2.150609 6.330422 9.538980 1.081648 33 H 3.230984 2.150299 6.102727 12.178307 3.146632 34 H 3.239366 4.986428 1.873636 8.084746 4.352716 35 H 5.084337 6.086388 3.317776 10.925054 6.119328 36 H 6.856178 8.890911 3.348953 7.721971 8.166016 37 H 6.818426 9.037476 4.065942 5.637459 8.033598 38 H 7.989338 10.229639 5.828167 3.489829 9.034591 39 H 6.575462 8.599382 4.881095 3.491045 7.413971 40 H 5.105387 7.156242 2.511319 5.648467 6.174135 41 H 4.074538 4.326774 4.903109 10.588656 4.388473 42 H 6.991866 5.963098 8.262732 14.809047 6.906793 43 H 6.631274 5.922497 7.425802 14.614668 6.844020 44 H 3.262286 3.968152 4.053129 10.891615 4.125010 45 H 2.526149 4.200786 2.744777 9.134468 3.761677 46 H 5.590164 6.851047 2.959529 9.580962 6.574125 47 H 6.616995 7.836558 3.473134 10.541919 7.684212 48 H 6.029468 6.810228 4.157806 11.271595 6.880553 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741923 2.545060 1.562886 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953081 2.505770 1.501871 2.481056 17 C 7.162050 4.732499 4.781467 3.914705 4.691984 18 C 6.617675 4.331328 4.226763 3.662040 4.345549 19 C 10.276603 8.882834 8.851083 8.889262 9.228542 20 C 7.318171 5.298785 5.225766 4.916219 5.464048 21 C 8.292594 6.322785 6.462315 6.129744 6.764066 22 C 9.163279 7.398762 7.523038 7.323995 7.872312 23 C 9.165379 7.597204 7.555394 7.514811 7.903340 24 C 8.293608 6.771889 6.533123 6.569727 6.831546 25 C 7.327807 5.581753 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555858 3.558562 2.529320 3.631784 3.688254 28 C 4.184573 4.691408 3.804238 4.784255 4.697966 29 C 4.495103 5.048621 4.346950 5.135725 5.138535 30 C 4.203059 4.366668 3.844397 4.425734 4.666691 31 C 3.554305 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453659 5.157674 6.595073 7.551891 33 H 1.080665 2.847929 3.525247 4.801867 5.820944 34 H 4.360293 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080585 5.685859 5.840305 4.953290 5.697778 37 H 8.532658 6.468036 6.753790 6.299237 7.052738 38 H 9.994894 8.253500 8.482999 8.258005 8.858137 39 H 8.549805 7.241485 6.880632 7.045291 7.165093 40 H 6.794002 5.116309 4.578761 4.582250 4.736418 41 H 3.860279 3.802167 2.722791 3.875185 3.838271 42 H 5.319188 6.093752 5.431267 6.189513 6.109929 43 H 4.867416 5.049420 4.694513 5.099549 5.380123 44 H 2.728882 1.090528 2.193457 2.811998 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986664 4.210568 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420473 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976995 8.524248 12.810468 9.495459 30 C 5.864678 8.201588 7.933837 12.642358 9.045035 31 C 4.513858 6.829842 6.574512 11.406907 7.713147 32 H 6.755943 7.922147 7.025864 8.792124 7.098740 33 H 5.677229 7.564795 7.155651 11.189753 8.006921 34 H 2.414120 4.133192 3.109912 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611604 2.942187 37 H 4.824490 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648539 6.840813 42 H 7.644920 10.048520 9.604235 13.825678 10.568111 43 H 6.509881 8.765171 8.638859 13.542563 9.826035 44 H 3.360263 5.081027 4.953755 9.799815 6.063664 45 H 2.558338 3.871799 3.485469 8.044568 4.414994 46 H 2.756293 4.798091 4.169255 8.518657 5.050780 47 H 2.703064 4.532842 4.421249 9.433382 5.597160 48 H 3.435157 5.726937 5.397136 10.189866 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850092 6.650123 27 C 8.627746 9.521516 9.269800 8.058638 6.990212 28 C 10.014045 10.905859 10.628784 9.396877 8.355504 29 C 10.780566 11.773508 11.623182 10.445103 9.320358 30 C 10.267464 11.363724 11.377370 10.291977 9.074169 31 C 8.911805 10.034680 10.111073 9.076996 7.824284 32 H 7.857795 8.289044 8.012366 7.262579 6.775660 33 H 9.011313 9.968475 10.027314 9.136187 8.088044 34 H 5.030847 5.921351 5.768617 4.661696 3.471568 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175346 8.952795 8.569350 7.307110 6.342392 42 H 11.859157 12.839652 12.659852 11.461979 10.360770 43 H 11.003043 12.152179 12.248666 11.208364 9.956999 44 H 7.009264 8.164459 8.485024 7.726635 6.497988 45 H 5.333808 6.431466 6.739752 6.042067 4.861276 46 H 6.415248 7.394213 7.256323 6.089863 4.862517 47 H 6.811412 7.960730 8.092709 7.110424 5.798607 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431578 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510008 5.415653 6.192545 6.978514 7.052478 33 H 3.027617 3.504123 3.871784 3.856803 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062023 4.101708 36 H 7.271858 8.290300 9.587221 10.018907 9.199187 37 H 8.272496 9.073948 10.447284 11.099688 10.461632 38 H 9.975706 10.540545 11.925858 12.764761 12.310676 39 H 8.076084 8.098266 9.380646 10.521394 10.511078 40 H 5.840844 6.068441 7.411623 8.423088 8.265748 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958911 4.029722 45 H 3.453155 4.465318 5.684101 6.108456 5.413441 46 H 3.330104 3.685636 4.786436 5.491670 5.258171 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207546 3.967098 4.283928 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367486 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980541 4.932101 0.000000 35 H 2.821927 7.100080 4.716067 3.479359 0.000000 36 H 7.828975 8.726852 8.489353 5.173016 5.219205 37 H 9.082140 8.318494 9.186200 5.559773 6.815245 38 H 10.966869 9.037778 10.804998 6.943631 8.936747 39 H 9.374897 7.315654 9.416718 4.961799 8.060793 40 H 7.074128 6.428954 7.512108 2.703591 5.604223 41 H 3.371227 5.059662 4.087977 3.175953 4.531265 42 H 3.392061 7.736213 4.618914 6.934166 6.071246 43 H 2.137743 7.857221 3.942993 6.552919 4.572527 44 H 2.796426 5.163139 2.685921 3.641471 2.566116 45 H 4.096031 4.612444 3.793744 2.552436 3.055017 46 H 4.260370 7.308491 6.156638 2.616855 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765516 5.621147 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727035 2.462672 0.000000 39 H 6.304073 4.963808 4.307660 0.000000 40 H 4.757201 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732873 9.992844 7.244899 5.378726 42 H 11.087040 12.184214 13.835378 11.496066 9.443889 43 H 9.714280 11.113976 13.068403 11.479269 9.188702 44 H 5.967035 7.011922 8.965503 8.253128 6.074414 45 H 4.770644 5.427619 7.243595 6.627004 4.574458 46 H 5.814314 6.861341 8.425341 6.309375 3.968372 47 H 5.432839 7.012122 8.900827 7.515779 5.117368 48 H 6.732157 8.111853 9.907823 8.018688 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523951 6.455654 6.093238 4.759035 4.400002 47 H 4.917071 6.926145 6.014927 4.912509 4.844438 48 H 3.562911 5.188882 4.586887 4.420656 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970334671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426300064 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000014 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 2773. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2793 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3114. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2946 2739. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000233 -0.000003008 -0.000001939 2 9 -0.000000491 -0.000001572 -0.000000804 3 9 0.000002048 0.000002708 0.000001366 4 8 0.000000648 0.000000635 0.000000545 5 7 -0.000001941 0.000000535 0.000000976 6 7 -0.000002440 0.000001558 0.000001412 7 7 -0.000002817 0.000002232 0.000002207 8 7 0.000000562 -0.000000868 -0.000000658 9 7 0.000000144 0.000001870 0.000001229 10 6 -0.000002628 0.000002260 0.000001749 11 6 -0.000002305 0.000001158 0.000000990 12 6 -0.000001431 -0.000000204 0.000000089 13 6 0.000000069 -0.000000222 -0.000000102 14 6 0.000000790 -0.000001242 -0.000001001 15 6 0.000002300 -0.000001219 -0.000001265 16 6 0.000000361 -0.000001559 -0.000001045 17 6 -0.000000320 -0.000002598 -0.000001531 18 6 -0.000000032 -0.000001424 -0.000001003 19 6 0.000000003 0.000001329 0.000000786 20 6 0.000000025 -0.000000723 -0.000000524 21 6 -0.000000698 -0.000001154 -0.000000475 22 6 -0.000000826 -0.000000386 -0.000000122 23 6 0.000000171 0.000000597 0.000000344 24 6 0.000000808 0.000001041 0.000000509 25 6 0.000000773 0.000000389 0.000000086 26 6 0.000000463 0.000000224 -0.000000035 27 6 0.000001098 0.000001323 0.000000657 28 6 0.000001678 0.000001606 0.000000628 29 6 0.000001079 0.000000937 0.000000419 30 6 0.000000405 -0.000000141 -0.000000178 31 6 0.000000268 -0.000000553 -0.000000357 32 1 -0.000003026 0.000003021 0.000002568 33 1 -0.000002314 0.000000719 0.000000874 34 1 0.000000516 0.000000543 0.000000086 35 1 0.000000378 -0.000001941 -0.000001332 36 1 -0.000000761 -0.000003177 -0.000001917 37 1 -0.000001314 -0.000001966 -0.000000996 38 1 -0.000001263 -0.000000776 -0.000000246 39 1 0.000001360 0.000001895 0.000000933 40 1 0.000001326 0.000000672 0.000000203 41 1 0.000001466 0.000001888 0.000000908 42 1 0.000001403 0.000001229 0.000000484 43 1 0.000000189 -0.000000746 -0.000000519 44 1 -0.000001823 -0.000000999 -0.000000267 45 1 -0.000001715 -0.000000702 -0.000000121 46 1 0.000002703 -0.000000399 -0.000000782 47 1 0.000002738 -0.000001874 -0.000001743 48 1 0.000002603 -0.000000915 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003177 RMS 0.000001354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000048 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= 6.23D-11 DEPred=-1.36D-11 R=-4.59D+00 Trust test=-4.59D+00 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-2.92116361D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976505D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 -0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 -0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 -0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 -0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 -0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 -0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06120 -0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05364 -0.00000 0.00000 -0.00000 -0.00000 -3.05365 D13 0.09598 -0.00000 0.00000 -0.00000 -0.00000 0.09598 D14 -1.55612 -0.00000 0.00000 -0.00002 -0.00002 -1.55613 D15 2.58756 -0.00000 0.00000 -0.00002 -0.00002 2.58754 D16 0.53857 -0.00000 0.00000 -0.00002 -0.00002 0.53855 D17 1.47769 -0.00000 0.00000 -0.00001 -0.00001 1.47768 D18 -0.66181 -0.00000 0.00000 -0.00002 -0.00002 -0.66183 D19 -2.71080 -0.00000 0.00000 -0.00002 -0.00002 -2.71082 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00877 D27 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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-0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.636132D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995621 7.983386 6.705346 2 9 0 -2.015821 10.796392 2.824373 3 9 0 2.461904 9.478491 0.052736 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083588 11.158336 5.096602 6 7 0 2.107067 10.873407 5.928144 7 7 0 2.704446 12.485582 4.457016 8 7 0 -0.529292 7.361553 6.476196 9 7 0 3.815248 4.266439 11.913518 10 6 0 3.051370 11.696181 5.506348 11 6 0 1.457805 12.111878 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387742 8.321470 4.371862 15 6 0 -1.376300 7.099208 3.446649 16 6 0 -1.519538 7.873713 5.799363 17 6 0 -2.201485 7.296348 8.061288 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016504 4.738425 11.211703 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089777 6.418174 10.052226 22 6 0 0.857426 5.854163 10.892027 23 6 0 2.034943 5.317659 10.349718 24 6 0 2.252419 5.352692 8.964999 25 6 0 1.295660 5.915999 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202549 9.324513 2.032176 28 6 0 1.349007 9.801973 0.737665 29 6 0 0.392143 10.601093 0.127930 30 6 0 -0.751300 10.927088 0.851522 31 6 0 -0.895477 10.448479 2.144772 32 1 0 4.023663 11.731592 5.978951 33 1 0 0.798773 12.498481 3.461008 34 1 0 0.851649 7.943414 5.351500 35 1 0 -2.242824 8.955949 4.124739 36 1 0 -2.739599 7.103857 8.978920 37 1 0 -0.985786 6.852592 10.484246 38 1 0 0.697615 5.833794 11.965112 39 1 0 3.164679 4.936673 8.549749 40 1 0 1.455253 5.938349 7.061681 41 1 0 1.971918 8.707466 2.479580 42 1 0 0.541089 10.957474 -0.885620 43 1 0 -1.532123 11.548538 0.425907 44 1 0 -0.974358 11.057415 4.872947 45 1 0 -0.277748 10.078349 6.176998 46 1 0 -0.497673 6.482885 3.650285 47 1 0 -2.273080 6.493711 3.600654 48 1 0 -1.346262 7.412248 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622499 4.241475 4.795728 0.000000 5 N 5.413715 3.860099 5.492015 2.826805 0.000000 6 N 5.915547 5.161156 6.049142 3.047873 1.349132 7 N 7.603652 5.272552 5.338456 4.413816 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349738 9 N 9.344982 12.619596 13.025943 8.920143 10.071274 10 C 7.196426 5.803364 5.916714 3.989203 2.080706 11 C 6.559602 3.969762 5.035150 3.750532 1.344824 12 C 4.052619 3.006065 5.794104 2.422946 1.442306 13 C 4.016751 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744740 3.803339 5.649021 2.946299 5.024929 16 C 1.735412 4.199871 7.172930 2.922786 4.249574 17 C 1.715008 6.301592 9.520812 4.941144 5.873331 18 C 2.541795 6.309949 8.755334 4.027016 5.291357 19 C 8.184294 11.505241 12.136653 7.887248 9.074463 20 C 3.980050 7.583431 9.425497 4.684663 5.985486 21 C 4.700577 8.667197 10.764127 5.997311 6.957307 22 C 6.075184 9.887781 11.541245 6.875767 7.859538 23 C 6.759743 10.151651 11.114075 6.677720 7.912888 24 C 6.290351 9.249813 9.823164 5.530463 7.073625 25 C 4.973048 7.935986 8.908635 4.401227 6.062583 26 C 5.254620 2.376095 3.627787 2.357451 2.959188 27 C 6.423533 3.626557 2.351142 2.646960 3.573202 28 C 7.602385 4.082314 1.346221 4.033412 4.572800 29 C 7.848040 3.620392 2.355802 4.946215 5.047407 30 C 6.926010 2.346963 3.614025 4.796701 4.630443 31 C 5.593400 1.355755 4.073021 3.684327 3.624071 32 H 7.990435 6.877596 6.529594 4.707144 3.122692 33 H 6.731213 3.350276 4.847955 4.242461 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233340 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213675 10.600532 6.002528 6.791755 37 H 4.426988 8.676877 11.295943 6.500958 7.200587 38 H 6.776863 10.749103 12.581782 7.894613 8.699204 39 H 7.115728 9.692977 9.660291 5.725938 7.413788 40 H 4.911154 7.321456 7.916518 3.567959 5.589985 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886860 4.508634 2.599507 5.991044 6.010128 43 H 7.367733 2.559751 4.514045 5.766747 5.367457 44 H 4.110090 2.312884 6.126609 3.364782 2.072522 45 H 3.472010 3.844032 6.735883 2.718548 2.046182 46 H 4.221924 4.646854 5.538512 2.603281 5.143157 47 H 3.518566 4.379710 6.626968 3.932861 5.938333 48 H 4.645932 3.475779 4.927473 3.337081 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425367 6.386692 0.000000 9 N 9.077148 11.152919 7.617036 0.000000 10 C 1.321581 1.358163 5.705327 9.840549 0.000000 11 C 2.203459 1.321926 5.619693 11.234681 2.086501 12 C 2.430143 3.594925 3.343250 9.958541 3.466440 13 C 3.268896 4.341827 2.936433 9.933076 4.233641 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704055 6.832741 3.156644 10.327856 6.706622 16 C 4.708186 6.396348 1.304223 8.880048 5.965762 17 C 5.992435 7.999193 2.304994 7.760226 7.312916 18 C 5.202773 7.317329 1.376159 6.856218 6.506600 19 C 8.147458 10.283074 6.471359 1.163318 8.997925 20 C 5.569540 7.799452 2.454855 5.389543 6.791089 21 C 6.456259 8.713639 3.724396 4.831521 7.641281 22 C 7.168999 9.423193 4.867728 3.508992 8.243064 23 C 7.100835 9.303294 5.075133 2.592301 8.073221 24 C 6.302533 8.450110 4.238818 3.509437 7.269144 25 C 5.486490 7.659426 2.858236 4.832347 6.587819 26 C 3.959619 4.231511 4.394710 11.254137 4.543518 27 C 4.289032 4.257688 5.157694 11.404001 4.594869 28 C 5.353849 4.782525 6.512634 12.713150 5.406145 29 C 6.054552 5.257284 7.186386 13.811067 6.099023 30 C 5.826254 5.231700 6.663279 13.696181 6.059638 31 C 4.848684 4.738745 5.331457 12.483467 5.332406 32 H 2.100572 2.150610 6.330395 9.538922 1.081648 33 H 3.230984 2.150300 6.102716 12.178282 3.146632 34 H 3.239360 4.986406 1.873634 8.084748 4.352701 35 H 5.084335 6.086394 3.317776 10.925055 6.119330 36 H 6.856159 8.890905 3.348953 7.721971 8.165997 37 H 6.818414 9.037472 4.065943 5.637458 8.033583 38 H 7.989321 10.229622 5.828168 3.489828 9.034566 39 H 6.575421 8.599320 4.881095 3.491046 7.413911 40 H 5.105346 7.156187 2.511319 5.648468 6.174081 41 H 4.074574 4.326778 4.903109 10.588663 4.388502 42 H 6.991905 5.963136 8.262730 14.809052 6.906841 43 H 6.631298 5.922534 7.425800 14.614669 6.844054 44 H 3.262282 3.968156 4.053133 10.891617 4.125010 45 H 2.526141 4.200785 2.744772 9.134471 3.761672 46 H 5.590170 6.851041 2.959532 9.580968 6.574126 47 H 6.616996 7.836558 3.473138 10.541926 7.684213 48 H 6.029480 6.810233 4.157808 11.271600 6.880564 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810784 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162052 4.732505 4.781469 3.914705 4.691981 18 C 6.617665 4.331329 4.226764 3.662041 4.345549 19 C 10.276575 8.882833 8.851084 8.889264 9.228547 20 C 7.318155 5.298786 5.225766 4.916220 5.464049 21 C 8.292589 6.322793 6.462320 6.129746 6.764066 22 C 9.163268 7.398768 7.523043 7.323997 7.872313 23 C 9.165354 7.597203 7.555395 7.514813 7.903344 24 C 8.293571 6.771881 6.533120 6.569728 6.831552 25 C 7.327773 5.581745 5.284432 5.209910 5.523928 26 C 3.187209 2.502791 1.520213 2.534748 3.001527 27 C 3.555853 3.558565 2.529320 3.631781 3.688249 28 C 4.184576 4.691411 3.804238 4.784252 4.697960 29 C 4.495115 5.048623 4.346950 5.135721 5.138530 30 C 4.203077 4.366668 3.844396 4.425732 4.666688 31 C 3.554319 3.092159 2.557097 3.118721 3.625422 32 H 3.131093 4.453658 5.157681 6.595072 7.551896 33 H 1.080665 2.847931 3.525235 4.801866 5.820936 34 H 4.360272 2.662464 1.921359 2.473356 3.050393 35 H 4.864632 2.745433 2.170177 1.093068 2.158276 36 H 8.080590 5.685866 5.840307 4.953290 5.697773 37 H 8.532665 6.468050 6.753798 6.299239 7.052736 38 H 9.994890 8.253510 8.483006 8.258007 8.858137 39 H 8.549757 7.241472 6.880626 7.045291 7.165101 40 H 6.793957 5.116293 4.578751 4.582249 4.736427 41 H 3.860267 3.802171 2.722792 3.875182 3.838265 42 H 5.319202 6.093754 5.431267 6.189509 6.109923 43 H 4.867438 5.049419 4.694512 5.099547 5.380121 44 H 2.728889 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752676 4.187708 46 H 5.986654 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715872 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420477 7.309295 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577103 8.976993 8.524247 12.810471 9.495459 30 C 5.864676 8.201587 7.933836 12.642359 9.045035 31 C 4.513857 6.829842 6.574511 11.406907 7.713146 32 H 6.755928 7.922120 7.025832 8.792067 7.098698 33 H 5.677230 7.564807 7.155648 11.189730 8.006911 34 H 2.414119 4.133192 3.109912 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163159 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110838 6.237091 9.648545 6.840816 42 H 7.644918 10.048518 9.604235 13.825682 10.568112 43 H 6.509879 8.765170 8.638858 13.542564 9.826034 44 H 3.360271 5.081041 4.953764 9.799818 6.063671 45 H 2.558333 3.871801 3.485469 8.044571 4.414995 46 H 2.756293 4.798087 4.169254 8.518663 5.050781 47 H 2.703064 4.532836 4.421248 9.433387 5.597161 48 H 3.435157 5.726934 5.397136 10.189870 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968317 9.000098 8.949855 7.850089 6.650119 27 C 8.627753 9.521523 9.269804 8.058637 6.990209 28 C 10.014052 10.905866 10.628788 9.396876 8.355502 29 C 10.780571 11.773513 11.623184 10.445101 9.320355 30 C 10.267467 11.363728 11.377371 10.291975 9.074165 31 C 8.911809 10.034683 10.111073 9.076992 7.824280 32 H 7.857759 8.289001 8.012312 7.262517 6.775605 33 H 9.011315 9.968472 10.027294 9.136154 8.088014 34 H 5.030852 5.921355 5.768618 4.661693 3.471563 35 H 6.797868 8.064044 8.383722 7.524546 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175354 8.952803 8.569354 7.307110 6.342389 42 H 11.859162 12.839658 12.659855 11.461978 10.360767 43 H 11.003046 12.152181 12.248666 11.208361 9.956996 44 H 7.009278 8.164471 8.485028 7.726632 6.497986 45 H 5.333817 6.431474 6.739754 6.042063 4.861270 46 H 6.415248 7.394214 7.256328 6.089871 4.862523 47 H 6.811409 7.960729 8.092714 7.110433 5.798616 48 H 7.818391 8.910810 8.889417 7.764966 6.488755 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510035 5.415695 6.192600 6.978569 7.052520 33 H 3.027601 3.504093 3.871758 3.856791 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271859 8.290301 9.587221 10.018906 9.199186 37 H 8.272504 9.073957 10.447294 11.099695 10.461639 38 H 9.975713 10.540555 11.925868 12.764769 12.310682 39 H 8.076078 8.098262 9.380643 10.521390 10.511073 40 H 5.840836 6.068433 7.411616 8.423081 8.265741 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906599 4.958905 4.029715 45 H 3.453155 4.465322 5.684106 6.108457 5.413438 46 H 3.330104 3.685632 4.786432 5.491666 5.258169 47 H 4.009353 4.749059 5.679860 6.002817 5.434001 48 H 2.665142 3.207540 3.967090 4.283921 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367515 0.000000 33 H 2.967401 4.162700 0.000000 34 H 4.428419 4.980528 4.932077 0.000000 35 H 2.821924 7.100081 4.716077 3.479358 0.000000 36 H 7.828975 8.726824 8.489369 5.173016 5.219205 37 H 9.082146 8.318468 9.186217 5.559780 6.815247 38 H 10.966874 9.037740 10.805002 6.943637 8.936749 39 H 9.374891 7.315584 9.416672 4.961793 8.060792 40 H 7.074121 6.428895 7.512066 2.703580 5.604222 41 H 3.371227 5.059703 4.087941 3.175956 4.531262 42 H 3.392060 7.736273 4.618905 6.934167 6.071241 43 H 2.137743 7.857262 3.943007 6.552919 4.572524 44 H 2.796420 5.163136 2.685933 3.641472 2.566122 45 H 4.096026 4.612437 3.793750 2.552436 3.055008 46 H 4.260370 7.308495 6.156622 2.616859 3.063773 47 H 4.433685 8.528814 6.746335 3.864070 2.517577 48 H 3.080084 7.765531 5.621138 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304076 4.963808 4.307661 0.000000 40 H 4.757205 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732884 9.992855 7.244895 5.378717 42 H 11.087038 12.184222 13.835386 11.496063 9.443882 43 H 9.714279 11.113981 13.068408 11.479264 9.188695 44 H 5.967051 7.011943 8.965518 8.253119 6.074405 45 H 4.770647 5.427634 7.243606 6.626996 4.574445 46 H 5.814309 6.861338 8.425341 6.309385 3.968383 47 H 5.432831 7.012115 8.900824 7.515792 5.117382 48 H 6.732153 8.111852 9.907824 8.018695 5.635105 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955473 4.508710 0.000000 45 H 4.539958 7.164072 6.067122 1.773242 0.000000 46 H 3.523946 6.455650 6.093237 4.759040 4.400001 47 H 4.917065 6.926138 6.014924 4.912515 4.844432 48 H 3.562904 5.188875 4.586885 4.420659 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970034917 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426000617 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000009 -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 3.55D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3089. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2429 95. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000202 -0.000003040 -0.000001874 2 9 -0.000000511 -0.000001534 -0.000000984 3 9 0.000002184 0.000002693 0.000001283 4 8 0.000000614 0.000000873 0.000000224 5 7 -0.000002061 0.000000845 0.000000727 6 7 -0.000002118 0.000001290 0.000001346 7 7 -0.000002856 0.000002108 0.000001758 8 7 0.000000345 -0.000000936 -0.000000664 9 7 0.000000077 0.000001883 0.000001168 10 6 -0.000002761 0.000002341 0.000002154 11 6 -0.000002431 0.000001184 0.000001333 12 6 -0.000001416 -0.000000464 0.000000027 13 6 0.000000165 -0.000000103 -0.000000139 14 6 0.000000753 -0.000001308 -0.000000946 15 6 0.000002299 -0.000001050 -0.000001098 16 6 0.000000354 -0.000001671 -0.000001169 17 6 -0.000000400 -0.000002570 -0.000001624 18 6 0.000000033 -0.000001408 -0.000000824 19 6 0.000000099 0.000001336 0.000000833 20 6 0.000000010 -0.000000713 -0.000000437 21 6 -0.000000712 -0.000001101 -0.000000645 22 6 -0.000000583 -0.000000508 -0.000000188 23 6 -0.000000013 0.000000651 0.000000433 24 6 0.000000759 0.000001043 0.000000548 25 6 0.000000738 0.000000362 0.000000100 26 6 0.000000575 0.000000200 0.000000094 27 6 0.000001241 0.000001288 0.000000575 28 6 0.000001343 0.000001671 0.000000849 29 6 0.000001189 0.000000921 0.000000352 30 6 0.000000514 -0.000000169 -0.000000205 31 6 0.000000110 -0.000000450 -0.000000358 32 1 -0.000002970 0.000003046 0.000002526 33 1 -0.000002245 0.000000720 0.000000962 34 1 0.000000567 0.000000398 0.000000255 35 1 0.000000351 -0.000001985 -0.000001322 36 1 -0.000000680 -0.000003193 -0.000001897 37 1 -0.000001319 -0.000001935 -0.000000992 38 1 -0.000001252 -0.000000760 -0.000000255 39 1 0.000001354 0.000001880 0.000000951 40 1 0.000001315 0.000000688 0.000000165 41 1 0.000001463 0.000001875 0.000000933 42 1 0.000001377 0.000001222 0.000000539 43 1 0.000000163 -0.000000750 -0.000000513 44 1 -0.000001819 -0.000001027 -0.000000302 45 1 -0.000001698 -0.000000593 -0.000000039 46 1 0.000002720 -0.000000409 -0.000000795 47 1 0.000002726 -0.000001921 -0.000001761 48 1 0.000002608 -0.000000919 -0.000001105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003193 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000041 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= -1.82D-11 DEPred=-7.64D-12 R= 2.38D+00 Trust test= 2.38D+00 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.30011160D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976484D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 -0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 -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=-6.546587D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995619 7.983393 6.705350 2 9 0 -2.015820 10.796387 2.824369 3 9 0 2.461921 9.478500 0.052750 4 8 0 1.049063 8.394232 4.505522 5 7 0 1.083582 11.158343 5.096596 6 7 0 2.107078 10.873411 5.928116 7 7 0 2.704420 12.485607 4.456996 8 7 0 -0.529294 7.361546 6.476197 9 7 0 3.815243 4.266424 11.913516 10 6 0 3.051368 11.696196 5.506313 11 6 0 1.457777 12.111897 4.225239 12 6 0 -0.144641 10.403713 5.144057 13 6 0 -0.084434 9.167517 4.203926 14 6 0 -1.387741 8.321467 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201484 7.296354 8.061292 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738412 11.211702 20 6 0 0.111993 6.451373 8.664039 21 6 0 -0.089772 6.418183 10.052229 22 6 0 0.857431 5.854169 10.892029 23 6 0 2.034938 5.317650 10.349718 24 6 0 2.252407 5.352669 8.964998 25 6 0 1.295650 5.915979 8.134338 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202558 9.324516 2.032184 28 6 0 1.349019 9.801978 0.737675 29 6 0 0.392156 10.601097 0.127937 30 6 0 -0.751291 10.927087 0.851524 31 6 0 -0.895472 10.448476 2.144773 32 1 0 4.023669 11.731608 5.978900 33 1 0 0.798729 12.498505 3.461023 34 1 0 0.851650 7.943410 5.351502 35 1 0 -2.242823 8.955945 4.124740 36 1 0 -2.739597 7.103867 8.978926 37 1 0 -0.985774 6.852614 10.484251 38 1 0 0.697625 5.833810 11.965115 39 1 0 3.164661 4.936638 8.549746 40 1 0 1.455237 5.938321 7.061680 41 1 0 1.971926 8.707471 2.479591 42 1 0 0.541105 10.957480 -0.885612 43 1 0 -1.532114 11.548535 0.425907 44 1 0 -0.974364 11.057406 4.872955 45 1 0 -0.277739 10.078346 6.177003 46 1 0 -0.497669 6.482883 3.650289 47 1 0 -2.273076 6.493707 3.600655 48 1 0 -1.346257 7.412245 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892336 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413712 3.860093 5.492001 2.826812 0.000000 6 N 5.915557 5.161149 6.049100 3.047867 1.349132 7 N 7.603649 5.272533 5.338434 4.413831 2.190396 8 N 2.553814 5.229124 7.395237 2.727859 4.349751 9 N 9.344982 12.619600 13.025936 8.920142 10.071292 10 C 7.196433 5.803350 5.916669 3.989207 2.080706 11 C 6.559592 3.969746 5.035152 3.750552 1.344824 12 C 4.052612 3.006070 5.794100 2.422946 1.442306 13 C 4.016749 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744745 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199873 7.172932 2.922787 4.249579 17 C 1.715008 6.301592 9.520812 4.941143 5.873333 18 C 2.541795 6.309951 8.755333 4.027016 5.291365 19 C 8.184294 11.505244 12.136647 7.887248 9.074481 20 C 3.980050 7.583434 9.425495 4.684663 5.985499 21 C 4.700578 8.667196 10.764119 5.997306 6.957311 22 C 6.075184 9.887781 11.541237 6.875763 7.859545 23 C 6.759742 10.151654 11.114070 6.677720 7.912905 24 C 6.290350 9.249819 9.823164 5.530468 7.073651 25 C 4.973047 7.935992 8.908637 4.401233 6.062609 26 C 5.254619 2.376096 3.627787 2.357450 2.959180 27 C 6.423534 3.626557 2.351142 2.646958 3.573192 28 C 7.602387 4.082313 1.346221 4.033410 4.572786 29 C 7.848042 3.620391 2.355802 4.946214 5.047392 30 C 6.926011 2.346963 3.614024 4.796700 4.630430 31 C 5.593399 1.355755 4.073021 3.684327 3.624061 32 H 7.990448 6.877582 6.529533 4.707144 3.122693 33 H 6.731194 3.350257 4.847985 4.242487 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233352 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213676 10.600532 6.002527 6.791756 37 H 4.426989 8.676873 11.295933 6.500950 7.200581 38 H 6.776864 10.749102 12.581771 7.894606 8.699205 39 H 7.115727 9.692986 9.660295 5.725946 7.413821 40 H 4.911152 7.321464 7.916525 3.567972 5.590019 41 H 6.561847 4.514926 2.593094 2.248153 3.693866 42 H 8.886863 4.508634 2.599507 5.991042 6.010112 43 H 7.367734 2.559750 4.514045 5.766746 5.367444 44 H 4.110073 2.312891 6.126612 3.364782 2.072521 45 H 3.472010 3.844043 6.735876 2.718546 2.046183 46 H 4.221930 4.646853 5.538518 2.603279 5.143159 47 H 3.518574 4.379709 6.626976 3.932860 5.938334 48 H 4.645936 3.475777 4.927482 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425386 6.386711 0.000000 9 N 9.077176 11.152963 7.617035 0.000000 10 C 1.321581 1.358163 5.705349 9.840593 0.000000 11 C 2.203459 1.321926 5.619706 11.234710 2.086501 12 C 2.430144 3.594924 3.343252 9.958543 3.466440 13 C 3.268889 4.341828 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704050 6.832742 3.156641 10.327851 6.706619 16 C 4.708197 6.396355 1.304223 8.880048 5.965773 17 C 5.992453 7.999200 2.304994 7.760226 7.312933 18 C 5.202794 7.317346 1.376159 6.856218 6.506624 19 C 8.147486 10.283116 6.471359 1.163318 8.997968 20 C 5.569565 7.799478 2.454855 5.389543 6.791121 21 C 6.456277 8.713655 3.724395 4.831521 7.641305 22 C 7.169019 9.423215 4.867727 3.508992 8.243093 23 C 7.100863 9.303332 5.075132 2.592301 8.073262 24 C 6.302568 8.450160 4.238818 3.509436 7.269194 25 C 5.486525 7.659470 2.858236 4.832346 6.587865 26 C 3.959599 4.231500 4.394711 11.254135 4.543498 27 C 4.289000 4.257675 5.157694 11.403997 4.594839 28 C 5.353812 4.782502 6.512634 12.713145 5.406104 29 C 6.054519 5.257252 7.186388 13.811064 6.098982 30 C 5.826229 5.231669 6.663281 13.696180 6.059605 31 C 4.848666 4.738723 5.331459 12.483467 5.332382 32 H 2.100572 2.150610 6.330420 9.538978 1.081648 33 H 3.230984 2.150299 6.102726 12.178307 3.146632 34 H 3.239366 4.986427 1.873636 8.084747 4.352715 35 H 5.084337 6.086388 3.317776 10.925054 6.119328 36 H 6.856176 8.890910 3.348953 7.721970 8.166014 37 H 6.818424 9.037475 4.065942 5.637459 8.033596 38 H 7.989337 10.229638 5.828167 3.489829 9.034589 39 H 6.575461 8.599381 4.881095 3.491045 7.413969 40 H 5.105387 7.156241 2.511319 5.648467 6.174133 41 H 4.074541 4.326775 4.903109 10.588657 4.388476 42 H 6.991869 5.963101 8.262732 14.809048 6.906796 43 H 6.631276 5.922500 7.425802 14.614669 6.844022 44 H 3.262285 3.968152 4.053129 10.891615 4.125010 45 H 2.526148 4.200786 2.744776 9.134468 3.761677 46 H 5.590165 6.851047 2.959529 9.580962 6.574126 47 H 6.616995 7.836558 3.473134 10.541920 7.684213 48 H 6.029469 6.810229 4.157806 11.271595 6.880554 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323890 1.554237 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732499 4.781467 3.914705 4.691984 18 C 6.617674 4.331327 4.226763 3.662040 4.345549 19 C 10.276602 8.882835 8.851084 8.889262 9.228542 20 C 7.318170 5.298785 5.225766 4.916220 5.464048 21 C 8.292594 6.322785 6.462315 6.129744 6.764066 22 C 9.163278 7.398762 7.523039 7.323995 7.872312 23 C 9.165378 7.597204 7.555394 7.514811 7.903340 24 C 8.293607 6.771889 6.533124 6.569727 6.831546 25 C 7.327806 5.581753 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555858 3.558562 2.529320 3.631784 3.688253 28 C 4.184574 4.691408 3.804238 4.784255 4.697966 29 C 4.495104 5.048621 4.346950 5.135724 5.138535 30 C 4.203060 4.366668 3.844397 4.425734 4.666691 31 C 3.554306 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157675 6.595073 7.551891 33 H 1.080665 2.847929 3.525246 4.801867 5.820943 34 H 4.360292 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745435 2.170178 1.093068 2.158276 36 H 8.080585 5.685859 5.840305 4.953290 5.697777 37 H 8.532657 6.468035 6.753790 6.299237 7.052738 38 H 9.994894 8.253500 8.483000 8.258005 8.858137 39 H 8.549804 7.241485 6.880633 7.045291 7.165093 40 H 6.794001 5.116309 4.578761 4.582250 4.736418 41 H 3.860279 3.802167 2.722791 3.875185 3.838270 42 H 5.319189 6.093753 5.431267 6.189513 6.109928 43 H 4.867417 5.049420 4.694513 5.099548 5.380123 44 H 2.728882 1.090528 2.193458 2.811999 4.226494 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986664 4.210569 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752678 8.693908 29 C 6.577105 8.976994 8.524248 12.810469 9.495459 30 C 5.864678 8.201588 7.933837 12.642359 9.045035 31 C 4.513858 6.829842 6.574512 11.406907 7.713147 32 H 6.755942 7.922145 7.025862 8.792122 7.098737 33 H 5.677229 7.564795 7.155650 11.189753 8.006921 34 H 2.414120 4.133192 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611604 2.942187 37 H 4.824489 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077765 4.648322 2.672958 3.409026 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648540 6.840813 42 H 7.644920 10.048519 9.604235 13.825679 10.568111 43 H 6.509881 8.765171 8.638859 13.542564 9.826035 44 H 3.360263 5.081027 4.953755 9.799815 6.063664 45 H 2.558338 3.871798 3.485469 8.044568 4.414994 46 H 2.756293 4.798091 4.169254 8.518657 5.050779 47 H 2.703064 4.532841 4.421249 9.433382 5.597160 48 H 3.435157 5.726937 5.397136 10.189866 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850092 6.650123 27 C 8.627747 9.521516 9.269801 8.058639 6.990212 28 C 10.014046 10.905859 10.628785 9.396878 8.355505 29 C 10.780566 11.773508 11.623182 10.445103 9.320359 30 C 10.267464 11.363724 11.377371 10.291978 9.074169 31 C 8.911805 10.034680 10.111073 9.076996 7.824284 32 H 7.857793 8.289041 8.012364 7.262577 6.775658 33 H 9.011312 9.968475 10.027313 9.136186 8.088043 34 H 5.030848 5.921351 5.768618 4.661696 3.471568 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175347 8.952796 8.569350 7.307111 6.342392 42 H 11.859157 12.839653 12.659853 11.461980 10.360770 43 H 11.003043 12.152179 12.248667 11.208365 9.957000 44 H 7.009264 8.164459 8.485024 7.726635 6.497988 45 H 5.333807 6.431465 6.739752 6.042067 4.861276 46 H 6.415248 7.394213 7.256323 6.089863 4.862517 47 H 6.811412 7.960729 8.092710 7.110425 5.798608 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510010 5.415656 6.192549 6.978518 7.052481 33 H 3.027616 3.504121 3.871782 3.856803 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008922 5.062022 4.101708 36 H 7.271858 8.290300 9.587221 10.018907 9.199187 37 H 8.272496 9.073948 10.447285 11.099688 10.461632 38 H 9.975706 10.540546 11.925858 12.764762 12.310676 39 H 8.076085 8.098267 9.380647 10.521395 10.511079 40 H 5.840844 6.068442 7.411624 8.423088 8.265748 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906603 4.958911 4.029722 45 H 3.453155 4.465318 5.684102 6.108456 5.413441 46 H 3.330105 3.685636 4.786436 5.491670 5.258171 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207545 3.967098 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367488 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980540 4.932099 0.000000 35 H 2.821926 7.100080 4.716067 3.479359 0.000000 36 H 7.828975 8.726850 8.489353 5.173016 5.219205 37 H 9.082140 8.318492 9.186200 5.559773 6.815245 38 H 10.966869 9.037775 10.804997 6.943631 8.936747 39 H 9.374898 7.315652 9.416717 4.961800 8.060793 40 H 7.074129 6.428953 7.512106 2.703591 5.604223 41 H 3.371227 5.059666 4.087975 3.175954 4.531265 42 H 3.392061 7.736217 4.618914 6.934166 6.071245 43 H 2.137743 7.857224 3.942994 6.552919 4.572526 44 H 2.796426 5.163138 2.685922 3.641471 2.566117 45 H 4.096031 4.612443 3.793745 2.552435 3.055017 46 H 4.260370 7.308492 6.156637 2.616855 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765518 5.621147 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727035 2.462672 0.000000 39 H 6.304073 4.963808 4.307660 0.000000 40 H 4.757202 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732873 9.992845 7.244900 5.378726 42 H 11.087039 12.184214 13.835378 11.496067 9.443889 43 H 9.714279 11.113976 13.068403 11.479270 9.188702 44 H 5.967035 7.011922 8.965503 8.253128 6.074414 45 H 4.770643 5.427619 7.243594 6.627004 4.574458 46 H 5.814313 6.861340 8.425341 6.309375 3.968372 47 H 5.432838 7.012122 8.900827 7.515780 5.117369 48 H 6.732157 8.111853 9.907823 8.018688 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523950 6.455654 6.093238 4.759035 4.400001 47 H 4.917070 6.926144 6.014927 4.912509 4.844438 48 H 3.562910 5.188881 4.586887 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970125163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426090593 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000009 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 4.00D-15 for 3449. 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 4.44D-15 for 3449. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2199 1151. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000233 -0.000003015 -0.000001936 2 9 -0.000000481 -0.000001570 -0.000000816 3 9 0.000002076 0.000002700 0.000001347 4 8 0.000000647 0.000000658 0.000000518 5 7 -0.000001972 0.000000637 0.000000888 6 7 -0.000002350 0.000001536 0.000001393 7 7 -0.000002873 0.000002272 0.000002019 8 7 0.000000506 -0.000000858 -0.000000670 9 7 0.000000164 0.000001854 0.000001245 10 6 -0.000002678 0.000002184 0.000001939 11 6 -0.000002294 0.000001115 0.000001086 12 6 -0.000001432 -0.000000264 0.000000074 13 6 0.000000083 -0.000000198 -0.000000114 14 6 0.000000784 -0.000001231 -0.000000992 15 6 0.000002303 -0.000001184 -0.000001234 16 6 0.000000375 -0.000001591 -0.000001068 17 6 -0.000000340 -0.000002592 -0.000001540 18 6 -0.000000016 -0.000001428 -0.000000981 19 6 -0.000000157 0.000001435 0.000000641 20 6 0.000000016 -0.000000718 -0.000000521 21 6 -0.000000689 -0.000001159 -0.000000458 22 6 -0.000000669 -0.000000464 -0.000000176 23 6 0.000000199 0.000000574 0.000000415 24 6 0.000000785 0.000001039 0.000000644 25 6 0.000000809 0.000000366 0.000000094 26 6 0.000000461 0.000000225 -0.000000008 27 6 0.000001126 0.000001317 0.000000638 28 6 0.000001613 0.000001619 0.000000669 29 6 0.000001103 0.000000933 0.000000396 30 6 0.000000421 -0.000000142 -0.000000182 31 6 0.000000245 -0.000000542 -0.000000347 32 1 -0.000003006 0.000003042 0.000002556 33 1 -0.000002281 0.000000711 0.000000894 34 1 0.000000540 0.000000516 0.000000113 35 1 0.000000371 -0.000001945 -0.000001335 36 1 -0.000000749 -0.000003181 -0.000001909 37 1 -0.000001329 -0.000001960 -0.000000998 38 1 -0.000001278 -0.000000770 -0.000000272 39 1 0.000001342 0.000001911 0.000000928 40 1 0.000001322 0.000000684 0.000000186 41 1 0.000001466 0.000001886 0.000000908 42 1 0.000001397 0.000001226 0.000000495 43 1 0.000000185 -0.000000746 -0.000000516 44 1 -0.000001839 -0.000000995 -0.000000281 45 1 -0.000001715 -0.000000685 -0.000000114 46 1 0.000002705 -0.000000402 -0.000000786 47 1 0.000002734 -0.000001884 -0.000001746 48 1 0.000002603 -0.000000917 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003181 RMS 0.000001353 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 0.000000044 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= 2.09D-11 DEPred=-6.55D-12 R=-3.20D+00 Trust test=-3.20D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-2.79088352D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976503D-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 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 -0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 -0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.586729D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995621 7.983385 6.705346 2 9 0 -2.015820 10.796394 2.824373 3 9 0 2.461902 9.478487 0.052734 4 8 0 1.049062 8.394236 4.505519 5 7 0 1.083588 11.158336 5.096603 6 7 0 2.107066 10.873408 5.928147 7 7 0 2.704449 12.485580 4.457017 8 7 0 -0.529292 7.361554 6.476196 9 7 0 3.815249 4.266440 11.913518 10 6 0 3.051370 11.696181 5.506351 11 6 0 1.457808 12.111876 4.225240 12 6 0 -0.144641 10.403717 5.144054 13 6 0 -0.084436 9.167520 4.203923 14 6 0 -1.387742 8.321471 4.371862 15 6 0 -1.376300 7.099209 3.446650 16 6 0 -1.519538 7.873714 5.799364 17 6 0 -2.201486 7.296347 8.061288 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016504 4.738426 11.211703 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089778 6.418171 10.052226 22 6 0 0.857425 5.854160 10.892026 23 6 0 2.034943 5.317660 10.349718 24 6 0 2.252421 5.352695 8.965000 25 6 0 1.295662 5.916002 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202548 9.324512 2.032175 28 6 0 1.349005 9.801971 0.737664 29 6 0 0.392142 10.601092 0.127929 30 6 0 -0.751301 10.927087 0.851521 31 6 0 -0.895477 10.448479 2.144772 32 1 0 4.023663 11.731592 5.978956 33 1 0 0.798778 12.498477 3.461005 34 1 0 0.851649 7.943416 5.351500 35 1 0 -2.242824 8.955950 4.124740 36 1 0 -2.739600 7.103856 8.978919 37 1 0 -0.985789 6.852586 10.484246 38 1 0 0.697612 5.833788 11.965111 39 1 0 3.164682 4.936680 8.549749 40 1 0 1.455256 5.938355 7.061681 41 1 0 1.971917 8.707465 2.479579 42 1 0 0.541087 10.957472 -0.885621 43 1 0 -1.532123 11.548538 0.425907 44 1 0 -0.974357 11.057417 4.872947 45 1 0 -0.277748 10.078350 6.176998 46 1 0 -0.497674 6.482886 3.650285 47 1 0 -2.273081 6.493713 3.600655 48 1 0 -1.346263 7.412249 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892338 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622499 4.241475 4.795728 0.000000 5 N 5.413716 3.860099 5.492017 2.826804 0.000000 6 N 5.915547 5.161157 6.049148 3.047875 1.349132 7 N 7.603653 5.272553 5.338458 4.413814 2.190396 8 N 2.553814 5.229121 7.395236 2.727857 4.349738 9 N 9.344982 12.619596 13.025942 8.920143 10.071273 10 C 7.196426 5.803365 5.916720 3.989203 2.080706 11 C 6.559603 3.969763 5.035150 3.750530 1.344824 12 C 4.052620 3.006065 5.794105 2.422946 1.442306 13 C 4.016752 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900281 2.441551 3.831518 15 C 3.744739 3.803339 5.649020 2.946299 5.024929 16 C 1.735412 4.199871 7.172929 2.922786 4.249574 17 C 1.715008 6.301593 9.520811 4.941144 5.873332 18 C 2.541795 6.309950 8.755333 4.027016 5.291357 19 C 8.184294 11.505241 12.136653 7.887248 9.074462 20 C 3.980050 7.583432 9.425497 4.684663 5.985486 21 C 4.700577 8.667198 10.764128 5.997312 6.957310 22 C 6.075184 9.887782 11.541246 6.875768 7.859540 23 C 6.759743 10.151651 11.114074 6.677720 7.912888 24 C 6.290351 9.249812 9.823162 5.530462 7.073622 25 C 4.973048 7.935986 8.908633 4.401226 6.062580 26 C 5.254621 2.376095 3.627787 2.357451 2.959189 27 C 6.423533 3.626557 2.351142 2.646960 3.573203 28 C 7.602385 4.082314 1.346221 4.033412 4.572802 29 C 7.848040 3.620392 2.355802 4.946215 5.047409 30 C 6.926011 2.346963 3.614025 4.796701 4.630444 31 C 5.593400 1.355755 4.073021 3.684327 3.624072 32 H 7.990435 6.877598 6.529601 4.707145 3.122692 33 H 6.731216 3.350276 4.847951 4.242457 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233339 35 H 2.858691 2.264888 6.244095 3.361105 4.106098 36 H 2.451174 7.213677 10.600532 6.002528 6.791757 37 H 4.426988 8.676879 11.295945 6.500960 7.200591 38 H 6.776863 10.749105 12.581783 7.894614 8.699207 39 H 7.115728 9.692976 9.660289 5.725936 7.413783 40 H 4.911154 7.321454 7.916515 3.567956 5.589980 41 H 6.561847 4.514926 2.593094 2.248156 3.693874 42 H 8.886860 4.508634 2.599507 5.991044 6.010130 43 H 7.367734 2.559751 4.514045 5.766747 5.367458 44 H 4.110093 2.312884 6.126610 3.364782 2.072522 45 H 3.472012 3.844031 6.735883 2.718548 2.046182 46 H 4.221924 4.646854 5.538510 2.603282 5.143157 47 H 3.518564 4.379710 6.626967 3.932861 5.938333 48 H 4.645931 3.475779 4.927472 3.337082 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425366 6.386690 0.000000 9 N 9.077146 11.152916 7.617035 0.000000 10 C 1.321581 1.358163 5.705325 9.840546 0.000000 11 C 2.203459 1.321926 5.619692 11.234679 2.086501 12 C 2.430143 3.594925 3.343250 9.958541 3.466440 13 C 3.268897 4.341826 2.936433 9.933076 4.233642 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704056 6.832741 3.156644 10.327856 6.706622 16 C 4.708185 6.396348 1.304223 8.880048 5.965761 17 C 5.992435 7.999194 2.304994 7.760226 7.312915 18 C 5.202773 7.317329 1.376160 6.856218 6.506599 19 C 8.147457 10.283071 6.471359 1.163318 8.997923 20 C 5.569539 7.799451 2.454855 5.389542 6.791088 21 C 6.456260 8.713640 3.724397 4.831520 7.641281 22 C 7.169000 9.423193 4.867728 3.508991 8.243064 23 C 7.100833 9.303292 5.075133 2.592300 8.073218 24 C 6.302529 8.450105 4.238818 3.509436 7.269139 25 C 5.486487 7.659421 2.858236 4.832346 6.587814 26 C 3.959622 4.231512 4.394710 11.254137 4.543521 27 C 4.289036 4.257689 5.157693 11.404001 4.594873 28 C 5.353853 4.782527 6.512633 12.713149 5.406149 29 C 6.054556 5.257286 7.186386 13.811067 6.099028 30 C 5.826257 5.231702 6.663279 13.696181 6.059641 31 C 4.848686 4.738747 5.331457 12.483466 5.332408 32 H 2.100572 2.150610 6.330394 9.538918 1.081648 33 H 3.230984 2.150299 6.102715 12.178280 3.146632 34 H 3.239360 4.986404 1.873634 8.084748 4.352700 35 H 5.084336 6.086395 3.317776 10.925054 6.119330 36 H 6.856159 8.890907 3.348953 7.721971 8.165997 37 H 6.818417 9.037476 4.065944 5.637458 8.033586 38 H 7.989322 10.229624 5.828168 3.489828 9.034567 39 H 6.575416 8.599312 4.881094 3.491046 7.413904 40 H 5.105341 7.156180 2.511318 5.648467 6.174074 41 H 4.074579 4.326779 4.903108 10.588662 4.388506 42 H 6.991909 5.963139 8.262730 14.809052 6.906846 43 H 6.631300 5.922536 7.425801 14.614669 6.844057 44 H 3.262281 3.968156 4.053134 10.891618 4.125010 45 H 2.526140 4.200784 2.744772 9.134472 3.761671 46 H 5.590171 6.851040 2.959532 9.580968 6.574127 47 H 6.616997 7.836557 3.473138 10.541925 7.684213 48 H 6.029482 6.810233 4.157809 11.271600 6.880565 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162054 4.732506 4.781470 3.914705 4.691980 18 C 6.617665 4.331330 4.226764 3.662041 4.345549 19 C 10.276573 8.882833 8.851084 8.889264 9.228547 20 C 7.318154 5.298786 5.225767 4.916220 5.464049 21 C 8.292591 6.322796 6.462322 6.129746 6.764066 22 C 9.163269 7.398770 7.523044 7.323997 7.872313 23 C 9.165352 7.597204 7.555395 7.514813 7.903344 24 C 8.293567 6.771880 6.533119 6.569728 6.831553 25 C 7.327769 5.581744 5.284431 5.209910 5.523929 26 C 3.187209 2.502791 1.520213 2.534748 3.001527 27 C 3.555853 3.558566 2.529320 3.631781 3.688248 28 C 4.184576 4.691412 3.804238 4.784252 4.697959 29 C 4.495116 5.048623 4.346950 5.135721 5.138529 30 C 4.203078 4.366668 3.844396 4.425731 4.666687 31 C 3.554319 3.092159 2.557097 3.118721 3.625422 32 H 3.131093 4.453658 5.157682 6.595072 7.551897 33 H 1.080665 2.847931 3.525233 4.801865 5.820934 34 H 4.360270 2.662464 1.921359 2.473356 3.050393 35 H 4.864632 2.745433 2.170177 1.093068 2.158276 36 H 8.080592 5.685868 5.840308 4.953290 5.697772 37 H 8.532670 6.468054 6.753800 6.299240 7.052736 38 H 9.994893 8.253513 8.483008 8.258008 8.858137 39 H 8.549751 7.241470 6.880624 7.045290 7.165101 40 H 6.793950 5.116290 4.578749 4.582249 4.736428 41 H 3.860265 3.802172 2.722792 3.875182 3.838264 42 H 5.319203 6.093755 5.431267 6.189509 6.109922 43 H 4.867440 5.049419 4.694512 5.099547 5.380121 44 H 2.728890 1.090528 2.193459 2.812005 4.226498 45 H 3.310097 1.091126 2.181744 2.752676 4.187708 46 H 5.986653 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716842 1.403169 22 C 5.971915 4.410206 3.771789 2.451260 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451290 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202886 6.705507 27 C 4.868909 7.214645 6.516518 10.420477 7.309295 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577102 8.976994 8.524247 12.810471 9.495459 30 C 5.864676 8.201588 7.933836 12.642359 9.045035 31 C 4.513857 6.829843 6.574512 11.406907 7.713147 32 H 6.755927 7.922119 7.025831 8.792064 7.098695 33 H 5.677230 7.564809 7.155649 11.189728 8.006911 34 H 2.414119 4.133192 3.109912 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026800 2.681295 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648545 6.840815 42 H 7.644917 10.048518 9.604235 13.825682 10.568112 43 H 6.509879 8.765171 8.638858 13.542564 9.826035 44 H 3.360272 5.081044 4.953765 9.799819 6.063672 45 H 2.558333 3.871802 3.485470 8.044572 4.414996 46 H 2.756293 4.798087 4.169254 8.518663 5.050782 47 H 2.703063 4.532835 4.421248 9.433387 5.597161 48 H 3.435157 5.726934 5.397136 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968318 9.000099 8.949855 7.850088 6.650118 27 C 8.627754 9.521524 9.269804 8.058636 6.990208 28 C 10.014053 10.905867 10.628788 9.396875 8.355501 29 C 10.780572 11.773514 11.623184 10.445100 9.320354 30 C 10.267468 11.363729 11.377371 10.291974 9.074164 31 C 8.911810 10.034684 10.111073 9.076991 7.824279 32 H 7.857759 8.289000 8.012309 7.262512 6.775599 33 H 9.011318 9.968473 10.027293 9.136150 8.088010 34 H 5.030853 5.921356 5.768618 4.661692 3.471562 35 H 6.797869 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290414 37 H 1.085446 2.135551 3.391005 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175355 8.952804 8.569354 7.307109 6.342388 42 H 11.859163 12.839659 12.659855 11.461977 10.360766 43 H 11.003047 12.152182 12.248666 11.208361 9.956995 44 H 7.009281 8.164473 8.485029 7.726632 6.497985 45 H 5.333820 6.431476 6.739755 6.042062 4.861269 46 H 6.415248 7.394214 7.256328 6.089872 4.862524 47 H 6.811408 7.960728 8.092714 7.110434 5.798617 48 H 7.818391 8.910810 8.889418 7.764966 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510038 5.415700 6.192606 6.978574 7.052524 33 H 3.027599 3.504090 3.871754 3.856789 3.417809 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271860 8.290301 9.587221 10.018907 9.199187 37 H 8.272507 9.073959 10.447296 11.099698 10.461641 38 H 9.975714 10.540556 11.925869 12.764771 12.310684 39 H 8.076077 8.098260 9.380640 10.521388 10.511071 40 H 5.840833 6.068431 7.411613 8.423078 8.265739 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906600 4.958906 4.029715 45 H 3.453155 4.465323 5.684106 6.108457 5.413438 46 H 3.330103 3.685631 4.786430 5.491665 5.258169 47 H 4.009353 4.749058 5.679859 6.002816 5.434001 48 H 2.665141 3.207539 3.967089 4.283920 3.886528 31 32 33 34 35 31 C 0.000000 32 H 6.367518 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980527 4.932074 0.000000 35 H 2.821925 7.100082 4.716077 3.479358 0.000000 36 H 7.828976 8.726823 8.489372 5.173017 5.219205 37 H 9.082149 8.318470 9.186222 5.559781 6.815247 38 H 10.966876 9.037741 10.805005 6.943638 8.936749 39 H 9.374889 7.315577 9.416666 4.961792 8.060792 40 H 7.074119 6.428888 7.512059 2.703577 5.604222 41 H 3.371227 5.059708 4.087937 3.175956 4.531262 42 H 3.392060 7.736280 4.618903 6.934167 6.071241 43 H 2.137743 7.857266 3.943007 6.552919 4.572524 44 H 2.796420 5.163136 2.685934 3.641472 2.566122 45 H 4.096026 4.612436 3.793750 2.552436 3.055007 46 H 4.260369 7.308496 6.156619 2.616859 3.063773 47 H 4.433685 8.528815 6.746334 3.864070 2.517577 48 H 3.080084 7.765533 5.621136 3.718299 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324865 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304077 4.963808 4.307660 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732885 9.992857 7.244893 5.378714 42 H 11.087039 12.184224 13.835388 11.496060 9.443880 43 H 9.714279 11.113984 13.068409 11.479262 9.188694 44 H 5.967054 7.011948 8.965521 8.253117 6.074403 45 H 4.770649 5.427638 7.243610 6.626994 4.574442 46 H 5.814308 6.861338 8.425341 6.309386 3.968384 47 H 5.432830 7.012114 8.900823 7.515793 5.117385 48 H 6.732152 8.111851 9.907824 8.018696 5.635106 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955474 4.508710 0.000000 45 H 4.539958 7.164073 6.067122 1.773242 0.000000 46 H 3.523944 6.455648 6.093237 4.759040 4.400001 47 H 4.917064 6.926136 6.014923 4.912515 4.844432 48 H 3.562903 5.188873 4.586885 4.420659 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969679099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425644844 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1489. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3302. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2199 1151. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000191 -0.000003049 -0.000001854 2 9 -0.000000502 -0.000001541 -0.000000988 3 9 0.000002193 0.000002692 0.000001278 4 8 0.000000620 0.000000874 0.000000202 5 7 -0.000002178 0.000000762 0.000000766 6 7 -0.000002069 0.000001305 0.000001327 7 7 -0.000002756 0.000002058 0.000001850 8 7 0.000000367 -0.000000939 -0.000000677 9 7 0.000000051 0.000001898 0.000001146 10 6 -0.000002762 0.000002417 0.000002087 11 6 -0.000002387 0.000001206 0.000001355 12 6 -0.000001422 -0.000000477 0.000000016 13 6 0.000000200 -0.000000086 -0.000000122 14 6 0.000000745 -0.000001328 -0.000000940 15 6 0.000002299 -0.000001038 -0.000001086 16 6 0.000000337 -0.000001668 -0.000001170 17 6 -0.000000427 -0.000002558 -0.000001642 18 6 0.000000012 -0.000001411 -0.000000807 19 6 0.000000233 0.000001260 0.000000947 20 6 0.000000010 -0.000000714 -0.000000406 21 6 -0.000000746 -0.000001078 -0.000000677 22 6 -0.000000655 -0.000000475 -0.000000166 23 6 -0.000000038 0.000000662 0.000000426 24 6 0.000000769 0.000001050 0.000000449 25 6 0.000000733 0.000000363 0.000000074 26 6 0.000000561 0.000000204 0.000000090 27 6 0.000001268 0.000001284 0.000000554 28 6 0.000001331 0.000001670 0.000000871 29 6 0.000001181 0.000000926 0.000000351 30 6 0.000000529 -0.000000175 -0.000000208 31 6 0.000000081 -0.000000433 -0.000000358 32 1 -0.000003007 0.000003040 0.000002507 33 1 -0.000002290 0.000000739 0.000000918 34 1 0.000000563 0.000000386 0.000000271 35 1 0.000000346 -0.000001978 -0.000001327 36 1 -0.000000662 -0.000003193 -0.000001904 37 1 -0.000001306 -0.000001938 -0.000000997 38 1 -0.000001250 -0.000000761 -0.000000233 39 1 0.000001366 0.000001871 0.000000953 40 1 0.000001312 0.000000690 0.000000169 41 1 0.000001462 0.000001874 0.000000935 42 1 0.000001377 0.000001223 0.000000539 43 1 0.000000162 -0.000000752 -0.000000509 44 1 -0.000001825 -0.000001022 -0.000000311 45 1 -0.000001695 -0.000000584 -0.000000030 46 1 0.000002723 -0.000000411 -0.000000795 47 1 0.000002727 -0.000001923 -0.000001763 48 1 0.000002608 -0.000000918 -0.000001110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003193 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000043 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= -4.32D-11 DEPred=-8.59D-12 R= 5.03D+00 Trust test= 5.03D+00 RLast= 6.62D-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 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.78836391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976482D-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 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 -0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 -0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 -0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 0.00000 0.00000 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0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.466678D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995619 7.983393 6.705351 2 9 0 -2.015820 10.796387 2.824369 3 9 0 2.461921 9.478500 0.052750 4 8 0 1.049063 8.394232 4.505522 5 7 0 1.083581 11.158343 5.096596 6 7 0 2.107078 10.873411 5.928116 7 7 0 2.704421 12.485606 4.456996 8 7 0 -0.529294 7.361546 6.476198 9 7 0 3.815243 4.266424 11.913516 10 6 0 3.051368 11.696196 5.506313 11 6 0 1.457778 12.111897 4.225239 12 6 0 -0.144641 10.403713 5.144057 13 6 0 -0.084434 9.167517 4.203926 14 6 0 -1.387741 8.321467 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201484 7.296354 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738412 11.211702 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089772 6.418182 10.052229 22 6 0 0.857430 5.854169 10.892029 23 6 0 2.034939 5.317650 10.349718 24 6 0 2.252408 5.352669 8.964998 25 6 0 1.295650 5.915980 8.134338 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202558 9.324515 2.032184 28 6 0 1.349019 9.801978 0.737675 29 6 0 0.392156 10.601096 0.127937 30 6 0 -0.751291 10.927087 0.851524 31 6 0 -0.895472 10.448476 2.144773 32 1 0 4.023669 11.731608 5.978900 33 1 0 0.798730 12.498504 3.461023 34 1 0 0.851650 7.943410 5.351502 35 1 0 -2.242823 8.955945 4.124740 36 1 0 -2.739597 7.103867 8.978926 37 1 0 -0.985775 6.852613 10.484251 38 1 0 0.697624 5.833809 11.965115 39 1 0 3.164662 4.936639 8.549746 40 1 0 1.455238 5.938322 7.061680 41 1 0 1.971926 8.707471 2.479591 42 1 0 0.541105 10.957479 -0.885612 43 1 0 -1.532113 11.548535 0.425907 44 1 0 -0.974364 11.057406 4.872955 45 1 0 -0.277739 10.078346 6.177003 46 1 0 -0.497669 6.482883 3.650289 47 1 0 -2.273076 6.493707 3.600655 48 1 0 -1.346258 7.412245 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413712 3.860093 5.492001 2.826812 0.000000 6 N 5.915558 5.161150 6.049100 3.047867 1.349132 7 N 7.603649 5.272533 5.338434 4.413831 2.190396 8 N 2.553814 5.229124 7.395237 2.727859 4.349751 9 N 9.344982 12.619600 13.025935 8.920142 10.071292 10 C 7.196433 5.803350 5.916669 3.989207 2.080706 11 C 6.559592 3.969746 5.035151 3.750552 1.344824 12 C 4.052613 3.006070 5.794100 2.422946 1.442306 13 C 4.016749 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744745 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199873 7.172932 2.922787 4.249579 17 C 1.715008 6.301592 9.520812 4.941143 5.873333 18 C 2.541795 6.309951 8.755333 4.027016 5.291365 19 C 8.184294 11.505244 12.136647 7.887247 9.074480 20 C 3.980050 7.583434 9.425495 4.684663 5.985499 21 C 4.700578 8.667196 10.764119 5.997306 6.957311 22 C 6.075185 9.887781 11.541237 6.875763 7.859545 23 C 6.759742 10.151654 11.114070 6.677720 7.912905 24 C 6.290350 9.249819 9.823163 5.530467 7.073650 25 C 4.973047 7.935992 8.908636 4.401232 6.062608 26 C 5.254620 2.376096 3.627787 2.357450 2.959180 27 C 6.423534 3.626557 2.351142 2.646958 3.573191 28 C 7.602387 4.082313 1.346221 4.033410 4.572786 29 C 7.848042 3.620391 2.355802 4.946214 5.047392 30 C 6.926011 2.346963 3.614024 4.796700 4.630429 31 C 5.593400 1.355755 4.073021 3.684327 3.624061 32 H 7.990448 6.877582 6.529533 4.707144 3.122693 33 H 6.731195 3.350257 4.847985 4.242487 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233352 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213676 10.600532 6.002527 6.791756 37 H 4.426989 8.676874 11.295933 6.500950 7.200581 38 H 6.776864 10.749102 12.581771 7.894606 8.699206 39 H 7.115727 9.692985 9.660294 5.725946 7.413820 40 H 4.911152 7.321464 7.916525 3.567971 5.590018 41 H 6.561847 4.514926 2.593094 2.248153 3.693866 42 H 8.886863 4.508634 2.599507 5.991042 6.010112 43 H 7.367734 2.559750 4.514045 5.766746 5.367443 44 H 4.110074 2.312891 6.126612 3.364782 2.072521 45 H 3.472010 3.844043 6.735876 2.718546 2.046183 46 H 4.221930 4.646853 5.538518 2.603279 5.143159 47 H 3.518574 4.379709 6.626976 3.932860 5.938334 48 H 4.645936 3.475777 4.927482 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425386 6.386711 0.000000 9 N 9.077175 11.152963 7.617035 0.000000 10 C 1.321581 1.358163 5.705349 9.840593 0.000000 11 C 2.203459 1.321926 5.619706 11.234709 2.086501 12 C 2.430144 3.594924 3.343252 9.958543 3.466441 13 C 3.268889 4.341828 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704050 6.832742 3.156641 10.327851 6.706619 16 C 4.708197 6.396355 1.304223 8.880048 5.965773 17 C 5.992453 7.999200 2.304994 7.760226 7.312933 18 C 5.202794 7.317346 1.376159 6.856218 6.506624 19 C 8.147486 10.283115 6.471358 1.163318 8.997968 20 C 5.569565 7.799478 2.454855 5.389542 6.791121 21 C 6.456278 8.713655 3.724395 4.831521 7.641305 22 C 7.169020 9.423216 4.867727 3.508992 8.243093 23 C 7.100863 9.303332 5.075132 2.592301 8.073262 24 C 6.302568 8.450159 4.238818 3.509436 7.269193 25 C 5.486525 7.659469 2.858236 4.832346 6.587864 26 C 3.959599 4.231500 4.394711 11.254135 4.543498 27 C 4.289000 4.257675 5.157694 11.403996 4.594838 28 C 5.353812 4.782501 6.512634 12.713144 5.406104 29 C 6.054519 5.257252 7.186388 13.811064 6.098982 30 C 5.826229 5.231669 6.663281 13.696180 6.059605 31 C 4.848666 4.738723 5.331459 12.483466 5.332382 32 H 2.100572 2.150609 6.330420 9.538977 1.081648 33 H 3.230984 2.150299 6.102726 12.178306 3.146632 34 H 3.239366 4.986426 1.873636 8.084747 4.352715 35 H 5.084337 6.086388 3.317776 10.925054 6.119328 36 H 6.856177 8.890911 3.348953 7.721970 8.166014 37 H 6.818425 9.037475 4.065942 5.637459 8.033597 38 H 7.989337 10.229638 5.828167 3.489829 9.034590 39 H 6.575460 8.599379 4.881095 3.491045 7.413968 40 H 5.105386 7.156240 2.511319 5.648467 6.174132 41 H 4.074541 4.326775 4.903109 10.588657 4.388476 42 H 6.991869 5.963100 8.262732 14.809047 6.906796 43 H 6.631276 5.922500 7.425802 14.614668 6.844022 44 H 3.262285 3.968152 4.053129 10.891615 4.125010 45 H 2.526148 4.200786 2.744777 9.134469 3.761677 46 H 5.590165 6.851047 2.959529 9.580961 6.574125 47 H 6.616995 7.836558 3.473134 10.541919 7.684213 48 H 6.029469 6.810228 4.157806 11.271595 6.880554 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323890 1.554237 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953081 2.505770 1.501871 2.481056 17 C 7.162050 4.732499 4.781467 3.914705 4.691984 18 C 6.617674 4.331328 4.226763 3.662040 4.345549 19 C 10.276602 8.882834 8.851083 8.889262 9.228542 20 C 7.318170 5.298785 5.225766 4.916220 5.464048 21 C 8.292594 6.322786 6.462316 6.129744 6.764066 22 C 9.163279 7.398762 7.523039 7.323995 7.872312 23 C 9.165378 7.597204 7.555394 7.514811 7.903340 24 C 8.293607 6.771888 6.533123 6.569727 6.831546 25 C 7.327805 5.581753 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555857 3.558562 2.529320 3.631784 3.688253 28 C 4.184573 4.691408 3.804238 4.784255 4.697966 29 C 4.495103 5.048621 4.346950 5.135724 5.138535 30 C 4.203060 4.366668 3.844397 4.425734 4.666691 31 C 3.554306 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157675 6.595073 7.551891 33 H 1.080665 2.847929 3.525246 4.801867 5.820943 34 H 4.360292 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080585 5.685860 5.840305 4.953290 5.697777 37 H 8.532658 6.468036 6.753790 6.299237 7.052738 38 H 9.994894 8.253500 8.483000 8.258005 8.858137 39 H 8.549803 7.241484 6.880632 7.045290 7.165093 40 H 6.794000 5.116308 4.578760 4.582250 4.736418 41 H 3.860279 3.802167 2.722791 3.875185 3.838270 42 H 5.319189 6.093752 5.431267 6.189513 6.109928 43 H 4.867417 5.049420 4.694513 5.099549 5.380123 44 H 2.728883 1.090528 2.193458 2.811999 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986664 4.210569 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201588 7.933837 12.642358 9.045036 31 C 4.513858 6.829842 6.574512 11.406907 7.713147 32 H 6.755942 7.922145 7.025862 8.792122 7.098737 33 H 5.677229 7.564796 7.155651 11.189752 8.006921 34 H 2.414120 4.133192 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611604 2.942187 37 H 4.824490 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077765 4.648322 2.672958 3.409025 39 H 6.175169 5.882378 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648540 6.840813 42 H 7.644920 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765171 8.638859 13.542563 9.826035 44 H 3.360263 5.081027 4.953755 9.799815 6.063665 45 H 2.558338 3.871799 3.485469 8.044569 4.414994 46 H 2.756293 4.798091 4.169255 8.518657 5.050779 47 H 2.703064 4.532841 4.421249 9.433382 5.597160 48 H 3.435157 5.726937 5.397136 10.189866 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850092 6.650123 27 C 8.627747 9.521516 9.269801 8.058638 6.990212 28 C 10.014046 10.905859 10.628784 9.396877 8.355504 29 C 10.780566 11.773508 11.623182 10.445103 9.320358 30 C 10.267464 11.363725 11.377371 10.291977 9.074169 31 C 8.911806 10.034680 10.111073 9.076996 7.824284 32 H 7.857793 8.289041 8.012364 7.262576 6.775658 33 H 9.011313 9.968475 10.027313 9.136185 8.088043 34 H 5.030848 5.921351 5.768618 4.661696 3.471568 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175347 8.952796 8.569350 7.307111 6.342392 42 H 11.859157 12.839653 12.659853 11.461980 10.360770 43 H 11.003043 12.152179 12.248666 11.208364 9.956999 44 H 7.009264 8.164460 8.485025 7.726635 6.497988 45 H 5.333808 6.431466 6.739752 6.042067 4.861276 46 H 6.415248 7.394213 7.256323 6.089864 4.862517 47 H 6.811411 7.960729 8.092710 7.110425 5.798608 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510010 5.415656 6.192549 6.978518 7.052481 33 H 3.027616 3.504121 3.871782 3.856802 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062022 4.101708 36 H 7.271858 8.290300 9.587221 10.018907 9.199187 37 H 8.272497 9.073948 10.447285 11.099688 10.461633 38 H 9.975706 10.540546 11.925858 12.764762 12.310676 39 H 8.076084 8.098266 9.380646 10.521394 10.511078 40 H 5.840844 6.068441 7.411623 8.423087 8.265747 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958911 4.029722 45 H 3.453155 4.465318 5.684102 6.108456 5.413441 46 H 3.330105 3.685636 4.786436 5.491670 5.258171 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207546 3.967098 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367488 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980540 4.932099 0.000000 35 H 2.821927 7.100080 4.716067 3.479359 0.000000 36 H 7.828975 8.726850 8.489353 5.173016 5.219205 37 H 9.082140 8.318492 9.186201 5.559773 6.815245 38 H 10.966869 9.037776 10.804998 6.943631 8.936747 39 H 9.374897 7.315651 9.416716 4.961799 8.060793 40 H 7.074128 6.428952 7.512105 2.703590 5.604223 41 H 3.371227 5.059666 4.087974 3.175954 4.531265 42 H 3.392061 7.736217 4.618914 6.934166 6.071245 43 H 2.137743 7.857224 3.942994 6.552919 4.572526 44 H 2.796426 5.163138 2.685922 3.641471 2.566116 45 H 4.096031 4.612443 3.793745 2.552435 3.055016 46 H 4.260370 7.308492 6.156637 2.616855 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765518 5.621146 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727035 2.462672 0.000000 39 H 6.304074 4.963808 4.307660 0.000000 40 H 4.757202 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732873 9.992845 7.244899 5.378725 42 H 11.087040 12.184215 13.835378 11.496066 9.443888 43 H 9.714280 11.113976 13.068403 11.479269 9.188702 44 H 5.967036 7.011923 8.965503 8.253127 6.074414 45 H 4.770644 5.427620 7.243595 6.627004 4.574457 46 H 5.814313 6.861340 8.425341 6.309375 3.968372 47 H 5.432838 7.012121 8.900827 7.515780 5.117369 48 H 6.732157 8.111853 9.907823 8.018688 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523950 6.455654 6.093238 4.759035 4.400002 47 H 4.917070 6.926144 6.014927 4.912509 4.844438 48 H 3.562910 5.188881 4.586887 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970216756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426182181 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1277 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2345 1313. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000277 -0.000002998 -0.000001956 2 9 -0.000000470 -0.000001573 -0.000000825 3 9 0.000002082 0.000002699 0.000001340 4 8 0.000000622 0.000000658 0.000000536 5 7 -0.000001844 0.000000619 0.000000950 6 7 -0.000002467 0.000001583 0.000001314 7 7 -0.000002815 0.000002343 0.000002002 8 7 0.000000458 -0.000000857 -0.000000623 9 7 0.000000108 0.000001888 0.000001197 10 6 -0.000002679 0.000002109 0.000001983 11 6 -0.000002436 0.000001044 0.000001079 12 6 -0.000001390 -0.000000205 0.000000089 13 6 0.000000081 -0.000000191 -0.000000134 14 6 0.000000775 -0.000001232 -0.000001001 15 6 0.000002306 -0.000001192 -0.000001245 16 6 0.000000444 -0.000001607 -0.000001036 17 6 -0.000000305 -0.000002608 -0.000001515 18 6 0.000000050 -0.000001424 -0.000001057 19 6 0.000000131 0.000001262 0.000000895 20 6 0.000000011 -0.000000722 -0.000000520 21 6 -0.000000699 -0.000001146 -0.000000533 22 6 -0.000000845 -0.000000382 -0.000000107 23 6 0.000000095 0.000000636 0.000000313 24 6 0.000000796 0.000001056 0.000000442 25 6 0.000000736 0.000000402 0.000000100 26 6 0.000000468 0.000000226 -0.000000030 27 6 0.000001076 0.000001326 0.000000678 28 6 0.000001643 0.000001600 0.000000674 29 6 0.000001093 0.000000945 0.000000382 30 6 0.000000393 -0.000000137 -0.000000161 31 6 0.000000275 -0.000000573 -0.000000320 32 1 -0.000002978 0.000003050 0.000002566 33 1 -0.000002271 0.000000719 0.000000890 34 1 0.000000542 0.000000525 0.000000096 35 1 0.000000374 -0.000001951 -0.000001333 36 1 -0.000000764 -0.000003183 -0.000001901 37 1 -0.000001316 -0.000001970 -0.000000989 38 1 -0.000001257 -0.000000785 -0.000000234 39 1 0.000001378 0.000001891 0.000000943 40 1 0.000001331 0.000000677 0.000000213 41 1 0.000001466 0.000001889 0.000000901 42 1 0.000001401 0.000001229 0.000000483 43 1 0.000000185 -0.000000743 -0.000000523 44 1 -0.000001826 -0.000001009 -0.000000269 45 1 -0.000001718 -0.000000684 -0.000000136 46 1 0.000002700 -0.000000399 -0.000000787 47 1 0.000002734 -0.000001884 -0.000001746 48 1 0.000002603 -0.000000920 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003183 RMS 0.000001353 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 0.000000048 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= 5.00D-11 DEPred=-8.47D-12 R=-5.91D+00 Trust test=-5.91D+00 RLast= 6.57D-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 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-3.24422773D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976503D-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 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -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 0.000119 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.008544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983384 6.705345 2 9 0 -2.015821 10.796395 2.824374 3 9 0 2.461900 9.478486 0.052733 4 8 0 1.049061 8.394236 4.505518 5 7 0 1.083589 11.158335 5.096604 6 7 0 2.107065 10.873407 5.928150 7 7 0 2.704452 12.485576 4.457019 8 7 0 -0.529292 7.361554 6.476196 9 7 0 3.815250 4.266443 11.913519 10 6 0 3.051371 11.696178 5.506355 11 6 0 1.457812 12.111873 4.225240 12 6 0 -0.144641 10.403718 5.144053 13 6 0 -0.084436 9.167521 4.203922 14 6 0 -1.387742 8.321471 4.371862 15 6 0 -1.376301 7.099210 3.446649 16 6 0 -1.519538 7.873714 5.799363 17 6 0 -2.201486 7.296346 8.061287 18 6 0 -0.888085 7.035865 7.764221 19 6 0 3.016505 4.738428 11.211703 20 6 0 0.111995 6.451378 8.664036 21 6 0 -0.089779 6.418170 10.052225 22 6 0 0.857425 5.854160 10.892026 23 6 0 2.034944 5.317662 10.349718 24 6 0 2.252422 5.352698 8.965000 25 6 0 1.295663 5.916005 8.134338 26 6 0 0.061835 9.644873 2.768030 27 6 0 1.202547 9.324511 2.032174 28 6 0 1.349004 9.801971 0.737663 29 6 0 0.392140 10.601092 0.127928 30 6 0 -0.751302 10.927088 0.851521 31 6 0 -0.895477 10.448480 2.144772 32 1 0 4.023662 11.731589 5.978962 33 1 0 0.798783 12.498475 3.461004 34 1 0 0.851649 7.943416 5.351499 35 1 0 -2.242824 8.955951 4.124740 36 1 0 -2.739600 7.103854 8.978918 37 1 0 -0.985790 6.852584 10.484245 38 1 0 0.697611 5.833787 11.965111 39 1 0 3.164685 4.936684 8.549749 40 1 0 1.455258 5.938359 7.061682 41 1 0 1.971916 8.707465 2.479578 42 1 0 0.541085 10.957472 -0.885622 43 1 0 -1.532124 11.548538 0.425907 44 1 0 -0.974357 11.057418 4.872946 45 1 0 -0.277749 10.078350 6.176998 46 1 0 -0.497675 6.482886 3.650284 47 1 0 -2.273082 6.493713 3.600655 48 1 0 -1.346265 7.412250 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892339 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622499 4.241475 4.795728 0.000000 5 N 5.413716 3.860100 5.492018 2.826803 0.000000 6 N 5.915546 5.161158 6.049152 3.047875 1.349132 7 N 7.603654 5.272556 5.338461 4.413812 2.190396 8 N 2.553814 5.229121 7.395236 2.727857 4.349736 9 N 9.344982 12.619597 13.025943 8.920143 10.071270 10 C 7.196425 5.803367 5.916724 3.989202 2.080706 11 C 6.559605 3.969765 5.035150 3.750528 1.344824 12 C 4.052621 3.006065 5.794105 2.422946 1.442306 13 C 4.016752 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900281 2.441551 3.831517 15 C 3.744738 3.803339 5.649019 2.946299 5.024929 16 C 1.735412 4.199872 7.172929 2.922786 4.249573 17 C 1.715008 6.301593 9.520811 4.941145 5.873332 18 C 2.541795 6.309950 8.755333 4.027016 5.291356 19 C 8.184294 11.505241 12.136654 7.887248 9.074459 20 C 3.980050 7.583432 9.425497 4.684663 5.985484 21 C 4.700577 8.667199 10.764128 5.997312 6.957309 22 C 6.075184 9.887782 11.541246 6.875769 7.859538 23 C 6.759743 10.151651 11.114075 6.677720 7.912885 24 C 6.290351 9.249812 9.823162 5.530462 7.073618 25 C 4.973048 7.935985 8.908633 4.401225 6.062577 26 C 5.254621 2.376095 3.627787 2.357451 2.959190 27 C 6.423533 3.626557 2.351142 2.646960 3.573204 28 C 7.602385 4.082314 1.346221 4.033412 4.572804 29 C 7.848040 3.620392 2.355802 4.946215 5.047411 30 C 6.926011 2.346963 3.614025 4.796701 4.630446 31 C 5.593401 1.355755 4.073021 3.684327 3.624074 32 H 7.990433 6.877600 6.529607 4.707145 3.122692 33 H 6.731218 3.350279 4.847948 4.242455 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233338 35 H 2.858691 2.264888 6.244094 3.361105 4.106098 36 H 2.451174 7.213677 10.600532 6.002529 6.791757 37 H 4.426987 8.676880 11.295946 6.500961 7.200591 38 H 6.776863 10.749105 12.581785 7.894615 8.699206 39 H 7.115728 9.692975 9.660288 5.725935 7.413779 40 H 4.911155 7.321454 7.916514 3.567955 5.589975 41 H 6.561847 4.514926 2.593094 2.248156 3.693875 42 H 8.886860 4.508634 2.599507 5.991044 6.010132 43 H 7.367734 2.559751 4.514045 5.766747 5.367460 44 H 4.110095 2.312883 6.126609 3.364782 2.072522 45 H 3.472012 3.844030 6.735884 2.718549 2.046182 46 H 4.221923 4.646854 5.538509 2.603282 5.143156 47 H 3.518563 4.379710 6.626966 3.932862 5.938333 48 H 4.645931 3.475779 4.927471 3.337082 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425364 6.386688 0.000000 9 N 9.077142 11.152910 7.617036 0.000000 10 C 1.321581 1.358163 5.705322 9.840540 0.000000 11 C 2.203459 1.321926 5.619690 11.234675 2.086501 12 C 2.430143 3.594925 3.343250 9.958541 3.466440 13 C 3.268897 4.341826 2.936433 9.933076 4.233642 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704056 6.832741 3.156644 10.327858 6.706623 16 C 4.708184 6.396347 1.304223 8.880049 5.965760 17 C 5.992433 7.999193 2.304994 7.760226 7.312913 18 C 5.202770 7.317326 1.376159 6.856218 6.506596 19 C 8.147453 10.283066 6.471360 1.163318 8.997916 20 C 5.569535 7.799447 2.454855 5.389543 6.791083 21 C 6.456257 8.713638 3.724397 4.831521 7.641278 22 C 7.168996 9.423190 4.867728 3.508992 8.243059 23 C 7.100829 9.303287 5.075133 2.592301 8.073212 24 C 6.302524 8.450099 4.238818 3.509437 7.269132 25 C 5.486481 7.659415 2.858236 4.832347 6.587808 26 C 3.959624 4.231513 4.394710 11.254137 4.543523 27 C 4.289039 4.257690 5.157693 11.404001 4.594876 28 C 5.353857 4.782530 6.512633 12.713150 5.406154 29 C 6.054560 5.257290 7.186386 13.811068 6.099032 30 C 5.826260 5.231706 6.663279 13.696181 6.059645 31 C 4.848688 4.738749 5.331457 12.483467 5.332411 32 H 2.100572 2.150610 6.330390 9.538910 1.081648 33 H 3.230983 2.150299 6.102714 12.178277 3.146632 34 H 3.239358 4.986401 1.873634 8.084748 4.352698 35 H 5.084335 6.086396 3.317776 10.925055 6.119331 36 H 6.856157 8.890906 3.348953 7.721971 8.165995 37 H 6.818415 9.037475 4.065944 5.637458 8.033584 38 H 7.989320 10.229621 5.828169 3.489828 9.034564 39 H 6.575410 8.599304 4.881094 3.491046 7.413895 40 H 5.105335 7.156173 2.511318 5.648467 6.174066 41 H 4.074582 4.326778 4.903108 10.588663 4.388509 42 H 6.991913 5.963143 8.262730 14.809052 6.906851 43 H 6.631303 5.922541 7.425800 14.614669 6.844062 44 H 3.262281 3.968157 4.053134 10.891618 4.125010 45 H 2.526139 4.200784 2.744772 9.134472 3.761671 46 H 5.590171 6.851039 2.959533 9.580970 6.574126 47 H 6.616996 7.836557 3.473138 10.541927 7.684213 48 H 6.029483 6.810234 4.157809 11.271602 6.880566 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323883 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162054 4.732507 4.781470 3.914705 4.691979 18 C 6.617664 4.331330 4.226764 3.662041 4.345549 19 C 10.276570 8.882833 8.851084 8.889264 9.228548 20 C 7.318152 5.298786 5.225767 4.916220 5.464050 21 C 8.292590 6.322796 6.462322 6.129746 6.764066 22 C 9.163268 7.398770 7.523044 7.323997 7.872313 23 C 9.165349 7.597203 7.555395 7.514813 7.903345 24 C 8.293562 6.771879 6.533118 6.569728 6.831554 25 C 7.327764 5.581742 5.284430 5.209910 5.523930 26 C 3.187209 2.502791 1.520213 2.534748 3.001527 27 C 3.555852 3.558566 2.529320 3.631780 3.688247 28 C 4.184577 4.691412 3.804238 4.784251 4.697958 29 C 4.495118 5.048624 4.346950 5.135720 5.138528 30 C 4.203080 4.366668 3.844396 4.425731 4.666687 31 C 3.554321 3.092159 2.557096 3.118721 3.625422 32 H 3.131094 4.453658 5.157683 6.595072 7.551898 33 H 1.080665 2.847931 3.525232 4.801866 5.820933 34 H 4.360267 2.662463 1.921359 2.473356 3.050394 35 H 4.864633 2.745433 2.170177 1.093068 2.158276 36 H 8.080593 5.685869 5.840308 4.953289 5.697772 37 H 8.532670 6.468055 6.753801 6.299240 7.052736 38 H 9.994892 8.253513 8.483008 8.258008 8.858137 39 H 8.549744 7.241468 6.880623 7.045290 7.165103 40 H 6.793945 5.116288 4.578748 4.582249 4.736429 41 H 3.860264 3.802172 2.722792 3.875182 3.838264 42 H 5.319205 6.093755 5.431267 6.189509 6.109921 43 H 4.867443 5.049419 4.694512 5.099547 5.380120 44 H 2.728890 1.090528 2.193459 2.812006 4.226499 45 H 3.310097 1.091126 2.181744 2.752675 4.187708 46 H 5.986652 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716843 1.403169 22 C 5.971915 4.410206 3.771789 2.451261 2.424102 23 C 6.314545 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202887 6.705507 27 C 4.868909 7.214645 6.516518 10.420478 7.309295 28 C 6.129234 8.515844 7.875813 11.752682 8.693909 29 C 6.577102 8.976994 8.524247 12.810472 9.495459 30 C 5.864676 8.201588 7.933836 12.642360 9.045035 31 C 4.513857 6.829843 6.574512 11.406907 7.713147 32 H 6.755925 7.922116 7.025827 8.792056 7.098690 33 H 5.677230 7.564810 7.155649 11.189725 8.006910 34 H 2.414118 4.133192 3.109912 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163160 38 H 6.862470 5.077763 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026800 2.681295 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648545 6.840816 42 H 7.644917 10.048518 9.604235 13.825682 10.568112 43 H 6.509879 8.765171 8.638858 13.542564 9.826035 44 H 3.360274 5.081046 4.953766 9.799819 6.063673 45 H 2.558333 3.871803 3.485470 8.044572 4.414996 46 H 2.756292 4.798086 4.169254 8.518665 5.050782 47 H 2.703063 4.532834 4.421248 9.433388 5.597162 48 H 3.435157 5.726933 5.397136 10.189872 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968319 9.000099 8.949855 7.850087 6.650117 27 C 8.627754 9.521524 9.269804 8.058636 6.990207 28 C 10.014054 10.905868 10.628788 9.396875 8.355500 29 C 10.780573 11.773515 11.623185 10.445100 9.320354 30 C 10.267469 11.363729 11.377371 10.291973 9.074164 31 C 8.911810 10.034684 10.111073 9.076991 7.824278 32 H 7.857754 8.288994 8.012301 7.262504 6.775592 33 H 9.011318 9.968472 10.027290 9.136145 8.088007 34 H 5.030853 5.921356 5.768619 4.661691 3.471561 35 H 6.797869 8.064044 8.383722 7.524545 6.151345 36 H 2.940017 4.261491 5.278811 5.290276 4.290414 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175356 8.952805 8.569355 7.307108 6.342387 42 H 11.859163 12.839660 12.659855 11.461977 10.360766 43 H 11.003047 12.152183 12.248667 11.208360 9.956994 44 H 7.009282 8.164474 8.485029 7.726631 6.497984 45 H 5.333820 6.431477 6.739755 6.042061 4.861268 46 H 6.415248 7.394215 7.256329 6.089873 4.862526 47 H 6.811408 7.960728 8.092715 7.110436 5.798618 48 H 7.818391 8.910810 8.889418 7.764968 6.488757 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510040 5.415704 6.192612 6.978580 7.052529 33 H 3.027597 3.504087 3.871752 3.856788 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271860 8.290301 9.587221 10.018907 9.199187 37 H 8.272507 9.073960 10.447297 11.099698 10.461642 38 H 9.975715 10.540557 11.925870 12.764772 12.310684 39 H 8.076076 8.098259 9.380640 10.521387 10.511071 40 H 5.840832 6.068430 7.411612 8.423077 8.265738 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906599 4.958905 4.029715 45 H 3.453155 4.465323 5.684107 6.108457 5.413438 46 H 3.330103 3.685630 4.786430 5.491665 5.258168 47 H 4.009353 4.749057 5.679858 6.002815 5.434000 48 H 2.665141 3.207538 3.967089 4.283919 3.886528 31 32 33 34 35 31 C 0.000000 32 H 6.367521 0.000000 33 H 2.967401 4.162700 0.000000 34 H 4.428419 4.980525 4.932071 0.000000 35 H 2.821925 7.100082 4.716079 3.479358 0.000000 36 H 7.828976 8.726820 8.489374 5.173017 5.219205 37 H 9.082150 8.318467 9.186224 5.559782 6.815247 38 H 10.966876 9.037736 10.805005 6.943639 8.936749 39 H 9.374889 7.315567 9.416660 4.961791 8.060792 40 H 7.074118 6.428880 7.512054 2.703576 5.604222 41 H 3.371227 5.059712 4.087933 3.175956 4.531262 42 H 3.392060 7.736286 4.618902 6.934167 6.071241 43 H 2.137743 7.857270 3.943010 6.552919 4.572524 44 H 2.796419 5.163136 2.685935 3.641472 2.566123 45 H 4.096026 4.612435 3.793751 2.552436 3.055006 46 H 4.260369 7.308496 6.156617 2.616860 3.063773 47 H 4.433685 8.528815 6.746334 3.864070 2.517577 48 H 3.080084 7.765534 5.621135 3.718299 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324864 0.000000 38 H 4.727032 2.462671 0.000000 39 H 6.304077 4.963808 4.307661 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732886 9.992858 7.244892 5.378713 42 H 11.087039 12.184225 13.835389 11.496060 9.443879 43 H 9.714280 11.113984 13.068410 11.479262 9.188693 44 H 5.967056 7.011950 8.965523 8.253116 6.074402 45 H 4.770649 5.427640 7.243611 6.626992 4.574440 46 H 5.814307 6.861338 8.425341 6.309388 3.968386 47 H 5.432829 7.012113 8.900823 7.515795 5.117387 48 H 6.732152 8.111851 9.907824 8.018697 5.635107 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955473 4.508710 0.000000 45 H 4.539959 7.164073 6.067121 1.773242 0.000000 46 H 3.523944 6.455648 6.093237 4.759041 4.400001 47 H 4.917063 6.926136 6.014923 4.912516 4.844431 48 H 3.562902 5.188873 4.586885 4.420660 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969592539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425558320 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.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 3.44D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3335 927. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000179 -0.000003055 -0.000001846 2 9 -0.000000507 -0.000001540 -0.000000987 3 9 0.000002192 0.000002693 0.000001281 4 8 0.000000625 0.000000872 0.000000190 5 7 -0.000002197 0.000000763 0.000000758 6 7 -0.000002047 0.000001280 0.000001339 7 7 -0.000002767 0.000002032 0.000001851 8 7 0.000000369 -0.000000942 -0.000000681 9 7 0.000000057 0.000001892 0.000001151 10 6 -0.000002760 0.000002454 0.000002071 11 6 -0.000002357 0.000001235 0.000001359 12 6 -0.000001438 -0.000000494 0.000000013 13 6 0.000000209 -0.000000093 -0.000000115 14 6 0.000000739 -0.000001331 -0.000000942 15 6 0.000002302 -0.000001026 -0.000001078 16 6 0.000000325 -0.000001661 -0.000001199 17 6 -0.000000443 -0.000002553 -0.000001636 18 6 -0.000000007 -0.000001408 -0.000000793 19 6 0.000000151 0.000001313 0.000000872 20 6 0.000000014 -0.000000721 -0.000000389 21 6 -0.000000727 -0.000001084 -0.000000673 22 6 -0.000000581 -0.000000514 -0.000000185 23 6 -0.000000046 0.000000664 0.000000431 24 6 0.000000772 0.000001040 0.000000526 25 6 0.000000743 0.000000352 0.000000093 26 6 0.000000559 0.000000205 0.000000107 27 6 0.000001292 0.000001280 0.000000533 28 6 0.000001314 0.000001679 0.000000872 29 6 0.000001185 0.000000923 0.000000357 30 6 0.000000546 -0.000000179 -0.000000220 31 6 0.000000063 -0.000000417 -0.000000368 32 1 -0.000003016 0.000003038 0.000002501 33 1 -0.000002287 0.000000735 0.000000924 34 1 0.000000570 0.000000379 0.000000279 35 1 0.000000341 -0.000001977 -0.000001328 36 1 -0.000000653 -0.000003194 -0.000001911 37 1 -0.000001310 -0.000001933 -0.000000995 38 1 -0.000001247 -0.000000760 -0.000000248 39 1 0.000001355 0.000001874 0.000000959 40 1 0.000001313 0.000000692 0.000000154 41 1 0.000001465 0.000001872 0.000000938 42 1 0.000001375 0.000001221 0.000000547 43 1 0.000000163 -0.000000754 -0.000000507 44 1 -0.000001830 -0.000001019 -0.000000319 45 1 -0.000001701 -0.000000583 -0.000000017 46 1 0.000002726 -0.000000413 -0.000000795 47 1 0.000002727 -0.000001922 -0.000001762 48 1 0.000002609 -0.000000916 -0.000001113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003194 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000047 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= -5.23D-11 DEPred=-1.01D-11 R= 5.19D+00 Trust test= 5.19D+00 RLast= 7.23D-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 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-3.30909139D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976479D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 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0.00000 0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.049517D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983392 6.705351 2 9 0 -2.015820 10.796386 2.824369 3 9 0 2.461921 9.478500 0.052750 4 8 0 1.049063 8.394232 4.505522 5 7 0 1.083581 11.158343 5.096596 6 7 0 2.107078 10.873410 5.928115 7 7 0 2.704420 12.485606 4.456995 8 7 0 -0.529294 7.361546 6.476198 9 7 0 3.815243 4.266424 11.913516 10 6 0 3.051368 11.696196 5.506312 11 6 0 1.457777 12.111897 4.225239 12 6 0 -0.144641 10.403713 5.144057 13 6 0 -0.084434 9.167517 4.203926 14 6 0 -1.387741 8.321467 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201485 7.296354 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738412 11.211702 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089772 6.418182 10.052229 22 6 0 0.857430 5.854169 10.892029 23 6 0 2.034938 5.317650 10.349718 24 6 0 2.252407 5.352669 8.964998 25 6 0 1.295650 5.915979 8.134338 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202558 9.324516 2.032184 28 6 0 1.349019 9.801978 0.737675 29 6 0 0.392156 10.601097 0.127937 30 6 0 -0.751291 10.927087 0.851524 31 6 0 -0.895472 10.448476 2.144773 32 1 0 4.023669 11.731608 5.978898 33 1 0 0.798729 12.498505 3.461023 34 1 0 0.851650 7.943409 5.351502 35 1 0 -2.242823 8.955945 4.124740 36 1 0 -2.739597 7.103867 8.978926 37 1 0 -0.985775 6.852613 10.484251 38 1 0 0.697624 5.833809 11.965115 39 1 0 3.164662 4.936639 8.549746 40 1 0 1.455237 5.938321 7.061680 41 1 0 1.971926 8.707471 2.479591 42 1 0 0.541105 10.957480 -0.885612 43 1 0 -1.532113 11.548535 0.425907 44 1 0 -0.974364 11.057406 4.872955 45 1 0 -0.277739 10.078346 6.177003 46 1 0 -0.497669 6.482883 3.650289 47 1 0 -2.273076 6.493707 3.600655 48 1 0 -1.346258 7.412245 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413712 3.860093 5.492000 2.826812 0.000000 6 N 5.915558 5.161149 6.049099 3.047867 1.349132 7 N 7.603649 5.272532 5.338433 4.413831 2.190396 8 N 2.553814 5.229124 7.395237 2.727859 4.349751 9 N 9.344982 12.619600 13.025935 8.920142 10.071292 10 C 7.196434 5.803350 5.916668 3.989207 2.080706 11 C 6.559592 3.969746 5.035151 3.750552 1.344824 12 C 4.052613 3.006070 5.794100 2.422946 1.442306 13 C 4.016749 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744745 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199873 7.172932 2.922787 4.249579 17 C 1.715008 6.301592 9.520812 4.941143 5.873333 18 C 2.541795 6.309951 8.755333 4.027016 5.291366 19 C 8.184294 11.505244 12.136647 7.887247 9.074481 20 C 3.980050 7.583434 9.425495 4.684663 5.985499 21 C 4.700578 8.667196 10.764119 5.997306 6.957311 22 C 6.075185 9.887781 11.541236 6.875763 7.859545 23 C 6.759742 10.151654 11.114069 6.677720 7.912905 24 C 6.290350 9.249819 9.823163 5.530467 7.073651 25 C 4.973047 7.935992 8.908636 4.401232 6.062608 26 C 5.254620 2.376096 3.627787 2.357450 2.959180 27 C 6.423534 3.626557 2.351142 2.646958 3.573191 28 C 7.602387 4.082313 1.346221 4.033409 4.572786 29 C 7.848042 3.620391 2.355802 4.946214 5.047392 30 C 6.926012 2.346963 3.614024 4.796700 4.630429 31 C 5.593400 1.355755 4.073021 3.684327 3.624061 32 H 7.990449 6.877581 6.529532 4.707144 3.122693 33 H 6.731195 3.350257 4.847985 4.242487 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233352 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213676 10.600532 6.002527 6.791756 37 H 4.426989 8.676874 11.295933 6.500950 7.200581 38 H 6.776864 10.749102 12.581771 7.894606 8.699206 39 H 7.115727 9.692985 9.660294 5.725946 7.413821 40 H 4.911152 7.321464 7.916525 3.567971 5.590018 41 H 6.561848 4.514926 2.593094 2.248153 3.693865 42 H 8.886863 4.508634 2.599507 5.991042 6.010111 43 H 7.367734 2.559750 4.514045 5.766746 5.367443 44 H 4.110074 2.312891 6.126612 3.364782 2.072521 45 H 3.472011 3.844043 6.735876 2.718546 2.046183 46 H 4.221930 4.646853 5.538518 2.603279 5.143159 47 H 3.518574 4.379709 6.626977 3.932860 5.938334 48 H 4.645936 3.475776 4.927483 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425386 6.386711 0.000000 9 N 9.077176 11.152963 7.617035 0.000000 10 C 1.321581 1.358163 5.705349 9.840593 0.000000 11 C 2.203459 1.321926 5.619707 11.234710 2.086501 12 C 2.430144 3.594924 3.343252 9.958543 3.466441 13 C 3.268888 4.341828 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690470 15 C 5.704050 6.832742 3.156641 10.327851 6.706619 16 C 4.708197 6.396355 1.304223 8.880048 5.965774 17 C 5.992453 7.999200 2.304994 7.760226 7.312933 18 C 5.202795 7.317347 1.376159 6.856218 6.506624 19 C 8.147486 10.283116 6.471359 1.163318 8.997969 20 C 5.569566 7.799479 2.454855 5.389543 6.791122 21 C 6.456278 8.713655 3.724395 4.831521 7.641305 22 C 7.169020 9.423216 4.867727 3.508992 8.243093 23 C 7.100863 9.303332 5.075132 2.592301 8.073262 24 C 6.302568 8.450160 4.238818 3.509436 7.269194 25 C 5.486525 7.659470 2.858236 4.832346 6.587865 26 C 3.959598 4.231500 4.394711 11.254135 4.543498 27 C 4.288999 4.257675 5.157694 11.403996 4.594837 28 C 5.353810 4.782501 6.512634 12.713144 5.406103 29 C 6.054518 5.257251 7.186388 13.811064 6.098981 30 C 5.826229 5.231668 6.663281 13.696180 6.059604 31 C 4.848665 4.738723 5.331459 12.483466 5.332382 32 H 2.100572 2.150609 6.330421 9.538978 1.081648 33 H 3.230984 2.150299 6.102726 12.178307 3.146632 34 H 3.239365 4.986427 1.873636 8.084747 4.352715 35 H 5.084337 6.086388 3.317776 10.925054 6.119328 36 H 6.856177 8.890911 3.348953 7.721971 8.166015 37 H 6.818425 9.037475 4.065942 5.637459 8.033597 38 H 7.989337 10.229638 5.828167 3.489829 9.034590 39 H 6.575461 8.599380 4.881095 3.491045 7.413969 40 H 5.105386 7.156240 2.511319 5.648467 6.174133 41 H 4.074540 4.326775 4.903109 10.588657 4.388475 42 H 6.991868 5.963099 8.262732 14.809047 6.906795 43 H 6.631275 5.922499 7.425802 14.614668 6.844021 44 H 3.262285 3.968152 4.053129 10.891615 4.125010 45 H 2.526148 4.200786 2.744777 9.134469 3.761677 46 H 5.590164 6.851047 2.959529 9.580962 6.574125 47 H 6.616995 7.836558 3.473134 10.541920 7.684212 48 H 6.029469 6.810228 4.157806 11.271595 6.880554 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741923 2.545060 1.562886 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953081 2.505770 1.501871 2.481056 17 C 7.162050 4.732499 4.781467 3.914705 4.691984 18 C 6.617674 4.331328 4.226763 3.662040 4.345549 19 C 10.276602 8.882835 8.851083 8.889262 9.228542 20 C 7.318170 5.298785 5.225766 4.916220 5.464048 21 C 8.292594 6.322786 6.462315 6.129744 6.764066 22 C 9.163279 7.398762 7.523039 7.323995 7.872312 23 C 9.165378 7.597204 7.555394 7.514811 7.903340 24 C 8.293607 6.771888 6.533123 6.569727 6.831546 25 C 7.327806 5.581753 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555858 3.558562 2.529320 3.631784 3.688253 28 C 4.184573 4.691408 3.804238 4.784255 4.697966 29 C 4.495103 5.048621 4.346950 5.135724 5.138535 30 C 4.203060 4.366668 3.844397 4.425734 4.666690 31 C 3.554306 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157675 6.595073 7.551891 33 H 1.080665 2.847929 3.525247 4.801867 5.820943 34 H 4.360292 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080585 5.685860 5.840305 4.953290 5.697777 37 H 8.532658 6.468036 6.753790 6.299237 7.052738 38 H 9.994894 8.253500 8.483000 8.258005 8.858137 39 H 8.549804 7.241484 6.880632 7.045291 7.165093 40 H 6.794000 5.116308 4.578760 4.582250 4.736418 41 H 3.860279 3.802167 2.722791 3.875185 3.838270 42 H 5.319189 6.093752 5.431267 6.189513 6.109928 43 H 4.867417 5.049420 4.694513 5.099549 5.380123 44 H 2.728882 1.090528 2.193458 2.811999 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986664 4.210568 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420473 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976995 8.524248 12.810468 9.495459 30 C 5.864678 8.201588 7.933837 12.642358 9.045035 31 C 4.513858 6.829842 6.574512 11.406907 7.713147 32 H 6.755942 7.922145 7.025863 8.792122 7.098738 33 H 5.677229 7.564796 7.155651 11.189753 8.006921 34 H 2.414120 4.133192 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611604 2.942187 37 H 4.824490 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648539 6.840813 42 H 7.644920 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765171 8.638859 13.542563 9.826035 44 H 3.360263 5.081027 4.953755 9.799815 6.063665 45 H 2.558338 3.871799 3.485469 8.044569 4.414994 46 H 2.756293 4.798091 4.169255 8.518657 5.050779 47 H 2.703064 4.532841 4.421249 9.433382 5.597160 48 H 3.435157 5.726937 5.397136 10.189866 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850092 6.650123 27 C 8.627746 9.521516 9.269800 8.058638 6.990212 28 C 10.014046 10.905859 10.628784 9.396877 8.355504 29 C 10.780566 11.773508 11.623182 10.445103 9.320358 30 C 10.267464 11.363724 11.377370 10.291977 9.074169 31 C 8.911805 10.034680 10.111073 9.076996 7.824284 32 H 7.857793 8.289042 8.012364 7.262577 6.775658 33 H 9.011313 9.968475 10.027314 9.136186 8.088043 34 H 5.030848 5.921351 5.768618 4.661696 3.471568 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175346 8.952795 8.569350 7.307110 6.342392 42 H 11.859157 12.839653 12.659853 11.461979 10.360770 43 H 11.003043 12.152179 12.248666 11.208364 9.956999 44 H 7.009264 8.164460 8.485025 7.726635 6.497988 45 H 5.333808 6.431466 6.739752 6.042067 4.861276 46 H 6.415248 7.394213 7.256323 6.089864 4.862517 47 H 6.811411 7.960729 8.092710 7.110425 5.798608 48 H 7.818390 8.910808 8.889414 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510010 5.415655 6.192547 6.978517 7.052480 33 H 3.027616 3.504122 3.871782 3.856803 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062022 4.101708 36 H 7.271858 8.290300 9.587221 10.018907 9.199187 37 H 8.272496 9.073948 10.447285 11.099688 10.461633 38 H 9.975706 10.540546 11.925858 12.764762 12.310676 39 H 8.076084 8.098266 9.380646 10.521394 10.511078 40 H 5.840844 6.068441 7.411623 8.423087 8.265747 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958911 4.029722 45 H 3.453155 4.465318 5.684101 6.108456 5.413441 46 H 3.330105 3.685636 4.786436 5.491670 5.258171 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207546 3.967098 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367487 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980540 4.932100 0.000000 35 H 2.821927 7.100080 4.716067 3.479359 0.000000 36 H 7.828975 8.726851 8.489353 5.173016 5.219205 37 H 9.082140 8.318493 9.186200 5.559773 6.815245 38 H 10.966869 9.037776 10.804998 6.943631 8.936747 39 H 9.374897 7.315651 9.416717 4.961799 8.060793 40 H 7.074128 6.428952 7.512106 2.703590 5.604223 41 H 3.371227 5.059664 4.087975 3.175953 4.531265 42 H 3.392061 7.736215 4.618914 6.934166 6.071246 43 H 2.137743 7.857223 3.942994 6.552919 4.572526 44 H 2.796426 5.163138 2.685922 3.641471 2.566116 45 H 4.096031 4.612443 3.793745 2.552435 3.055016 46 H 4.260370 7.308491 6.156637 2.616855 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765517 5.621147 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727035 2.462672 0.000000 39 H 6.304073 4.963808 4.307660 0.000000 40 H 4.757202 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732873 9.992845 7.244899 5.378726 42 H 11.087040 12.184214 13.835378 11.496067 9.443888 43 H 9.714280 11.113976 13.068403 11.479269 9.188702 44 H 5.967036 7.011923 8.965503 8.253128 6.074414 45 H 4.770644 5.427619 7.243595 6.627004 4.574458 46 H 5.814313 6.861340 8.425341 6.309375 3.968372 47 H 5.432838 7.012122 8.900827 7.515780 5.117369 48 H 6.732157 8.111853 9.907823 8.018688 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523950 6.455654 6.093238 4.759035 4.400002 47 H 4.917070 6.926145 6.014927 4.912509 4.844438 48 H 3.562910 5.188881 4.586887 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970237767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426203180 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000012 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 2.89D-15 for 122. 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 3.22D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2790 2671. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000231 -0.000003011 -0.000001934 2 9 -0.000000486 -0.000001573 -0.000000812 3 9 0.000002059 0.000002706 0.000001359 4 8 0.000000648 0.000000648 0.000000532 5 7 -0.000001964 0.000000551 0.000000963 6 7 -0.000002415 0.000001543 0.000001399 7 7 -0.000002809 0.000002227 0.000002176 8 7 0.000000547 -0.000000871 -0.000000659 9 7 0.000000138 0.000001872 0.000001223 10 6 -0.000002639 0.000002270 0.000001779 11 6 -0.000002304 0.000001153 0.000001021 12 6 -0.000001430 -0.000000225 0.000000080 13 6 0.000000079 -0.000000212 -0.000000105 14 6 0.000000786 -0.000001243 -0.000000998 15 6 0.000002300 -0.000001207 -0.000001253 16 6 0.000000359 -0.000001568 -0.000001055 17 6 -0.000000327 -0.000002596 -0.000001538 18 6 -0.000000028 -0.000001424 -0.000000991 19 6 0.000000014 0.000001327 0.000000794 20 6 0.000000023 -0.000000722 -0.000000516 21 6 -0.000000701 -0.000001150 -0.000000487 22 6 -0.000000809 -0.000000394 -0.000000126 23 6 0.000000156 0.000000602 0.000000350 24 6 0.000000805 0.000001041 0.000000509 25 6 0.000000773 0.000000387 0.000000086 26 6 0.000000463 0.000000226 -0.000000028 27 6 0.000001112 0.000001320 0.000000648 28 6 0.000001654 0.000001611 0.000000645 29 6 0.000001086 0.000000936 0.000000412 30 6 0.000000414 -0.000000143 -0.000000180 31 6 0.000000252 -0.000000544 -0.000000352 32 1 -0.000003024 0.000003024 0.000002563 33 1 -0.000002311 0.000000720 0.000000877 34 1 0.000000523 0.000000531 0.000000099 35 1 0.000000374 -0.000001942 -0.000001334 36 1 -0.000000753 -0.000003177 -0.000001916 37 1 -0.000001314 -0.000001964 -0.000000996 38 1 -0.000001262 -0.000000775 -0.000000246 39 1 0.000001361 0.000001894 0.000000935 40 1 0.000001325 0.000000674 0.000000200 41 1 0.000001466 0.000001887 0.000000909 42 1 0.000001401 0.000001228 0.000000488 43 1 0.000000187 -0.000000747 -0.000000518 44 1 -0.000001827 -0.000001000 -0.000000273 45 1 -0.000001715 -0.000000696 -0.000000116 46 1 0.000002705 -0.000000400 -0.000000783 47 1 0.000002737 -0.000001877 -0.000001744 48 1 0.000002603 -0.000000916 -0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003177 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000043 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= 6.37D-12 DEPred=-1.05D-11 R=-6.07D-01 Trust test=-6.07D-01 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 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.36709706D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 -0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 -0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 -0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 -0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 -0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D3 0.00750 0.00000 0.00000 -0.00000 -0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 -0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06120 0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05364 -0.00000 0.00000 -0.00000 -0.00000 -3.05365 D13 0.09598 -0.00000 0.00000 -0.00000 -0.00000 0.09598 D14 -1.55612 -0.00000 0.00000 -0.00002 -0.00002 -1.55613 D15 2.58756 -0.00000 0.00000 -0.00002 -0.00002 2.58755 D16 0.53857 -0.00000 0.00000 -0.00002 -0.00002 0.53855 D17 1.47769 -0.00000 0.00000 -0.00001 -0.00001 1.47768 D18 -0.66181 -0.00000 0.00000 -0.00002 -0.00002 -0.66183 D19 -2.71080 -0.00000 0.00000 -0.00002 -0.00002 -2.71082 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00877 D27 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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-0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.112250D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995621 7.983387 6.705346 2 9 0 -2.015821 10.796392 2.824373 3 9 0 2.461905 9.478491 0.052736 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083587 11.158336 5.096602 6 7 0 2.107068 10.873407 5.928142 7 7 0 2.704445 12.485584 4.457015 8 7 0 -0.529292 7.361552 6.476196 9 7 0 3.815248 4.266438 11.913518 10 6 0 3.051370 11.696182 5.506346 11 6 0 1.457804 12.111879 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387742 8.321470 4.371862 15 6 0 -1.376299 7.099208 3.446650 16 6 0 -1.519538 7.873713 5.799363 17 6 0 -2.201485 7.296349 8.061288 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016503 4.738424 11.211703 20 6 0 0.111994 6.451377 8.664037 21 6 0 -0.089776 6.418175 10.052226 22 6 0 0.857427 5.854164 10.892027 23 6 0 2.034942 5.317659 10.349718 24 6 0 2.252418 5.352690 8.964999 25 6 0 1.295659 5.915997 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202550 9.324513 2.032176 28 6 0 1.349007 9.801973 0.737666 29 6 0 0.392143 10.601094 0.127930 30 6 0 -0.751300 10.927088 0.851522 31 6 0 -0.895476 10.448478 2.144772 32 1 0 4.023664 11.731593 5.978949 33 1 0 0.798770 12.498482 3.461009 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955948 4.124739 36 1 0 -2.739599 7.103858 8.978920 37 1 0 -0.985785 6.852594 10.484247 38 1 0 0.697615 5.833795 11.965112 39 1 0 3.164678 4.936670 8.549748 40 1 0 1.455252 5.938347 7.061681 41 1 0 1.971919 8.707467 2.479581 42 1 0 0.541089 10.957475 -0.885619 43 1 0 -1.532122 11.548538 0.425907 44 1 0 -0.974359 11.057414 4.872948 45 1 0 -0.277747 10.078348 6.176999 46 1 0 -0.497673 6.482885 3.650285 47 1 0 -2.273080 6.493711 3.600654 48 1 0 -1.346262 7.412248 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622499 4.241476 4.795728 0.000000 5 N 5.413714 3.860098 5.492014 2.826805 0.000000 6 N 5.915547 5.161155 6.049140 3.047873 1.349132 7 N 7.603652 5.272551 5.338455 4.413817 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349739 9 N 9.344982 12.619597 13.025942 8.920143 10.071275 10 C 7.196426 5.803363 5.916712 3.989204 2.080706 11 C 6.559601 3.969761 5.035151 3.750534 1.344824 12 C 4.052618 3.006065 5.794104 2.422946 1.442306 13 C 4.016751 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744740 3.803339 5.649022 2.946299 5.024929 16 C 1.735412 4.199871 7.172930 2.922786 4.249574 17 C 1.715008 6.301591 9.520812 4.941144 5.873331 18 C 2.541795 6.309949 8.755334 4.027016 5.291357 19 C 8.184294 11.505241 12.136653 7.887248 9.074464 20 C 3.980050 7.583431 9.425497 4.684663 5.985487 21 C 4.700577 8.667196 10.764126 5.997310 6.957307 22 C 6.075184 9.887781 11.541244 6.875767 7.859538 23 C 6.759743 10.151651 11.114075 6.677720 7.912889 24 C 6.290350 9.249813 9.823164 5.530464 7.073627 25 C 4.973048 7.935987 8.908635 4.401227 6.062585 26 C 5.254620 2.376095 3.627787 2.357451 2.959187 27 C 6.423533 3.626557 2.351142 2.646960 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848040 3.620392 2.355802 4.946215 5.047406 30 C 6.926010 2.346963 3.614025 4.796701 4.630442 31 C 5.593399 1.355755 4.073021 3.684327 3.624071 32 H 7.990436 6.877595 6.529590 4.707144 3.122692 33 H 6.731212 3.350274 4.847957 4.242463 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233341 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213675 10.600532 6.002528 6.791755 37 H 4.426988 8.676876 11.295942 6.500957 7.200586 38 H 6.776863 10.749103 12.581781 7.894612 8.699203 39 H 7.115728 9.692978 9.660292 5.725939 7.413790 40 H 4.911154 7.321456 7.916519 3.567960 5.589987 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886860 4.508634 2.599507 5.991044 6.010127 43 H 7.367733 2.559751 4.514045 5.766747 5.367456 44 H 4.110089 2.312884 6.126609 3.364782 2.072522 45 H 3.472010 3.844032 6.735882 2.718548 2.046182 46 H 4.221925 4.646854 5.538512 2.603281 5.143157 47 H 3.518567 4.379710 6.626969 3.932861 5.938333 48 H 4.645933 3.475779 4.927474 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425368 6.386693 0.000000 9 N 9.077150 11.152922 7.617036 0.000000 10 C 1.321581 1.358163 5.705328 9.840552 0.000000 11 C 2.203459 1.321926 5.619694 11.234683 2.086501 12 C 2.430143 3.594925 3.343250 9.958541 3.466440 13 C 3.268895 4.341827 2.936433 9.933076 4.233641 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704054 6.832741 3.156643 10.327856 6.706622 16 C 4.708186 6.396348 1.304223 8.880048 5.965762 17 C 5.992436 7.999193 2.304994 7.760226 7.312916 18 C 5.202775 7.317330 1.376159 6.856218 6.506602 19 C 8.147460 10.283077 6.471359 1.163318 8.997928 20 C 5.569542 7.799454 2.454855 5.389543 6.791091 21 C 6.456260 8.713639 3.724396 4.831521 7.641282 22 C 7.169000 9.423194 4.867727 3.508992 8.243065 23 C 7.100836 9.303297 5.075133 2.592301 8.073223 24 C 6.302535 8.450114 4.238818 3.509437 7.269147 25 C 5.486493 7.659429 2.858236 4.832347 6.587822 26 C 3.959618 4.231511 4.394710 11.254137 4.543517 27 C 4.289030 4.257687 5.157694 11.404001 4.594867 28 C 5.353846 4.782524 6.512634 12.713149 5.406142 29 C 6.054550 5.257282 7.186386 13.811067 6.099021 30 C 5.826253 5.231698 6.663279 13.696181 6.059636 31 C 4.848683 4.738744 5.331457 12.483466 5.332404 32 H 2.100572 2.150610 6.330397 9.538925 1.081648 33 H 3.230984 2.150300 6.102717 12.178283 3.146632 34 H 3.239360 4.986407 1.873634 8.084748 4.352702 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856160 8.890905 3.348953 7.721971 8.165998 37 H 6.818414 9.037471 4.065943 5.637458 8.033583 38 H 7.989321 10.229622 5.828168 3.489828 9.034567 39 H 6.575424 8.599324 4.881095 3.491046 7.413915 40 H 5.105350 7.156191 2.511319 5.648468 6.174085 41 H 4.074572 4.326778 4.903109 10.588662 4.388501 42 H 6.991903 5.963134 8.262730 14.809052 6.906838 43 H 6.631297 5.922532 7.425801 14.614669 6.844052 44 H 3.262282 3.968156 4.053133 10.891617 4.125010 45 H 2.526141 4.200785 2.744773 9.134471 3.761672 46 H 5.590170 6.851041 2.959532 9.580967 6.574126 47 H 6.616996 7.836558 3.473137 10.541925 7.684213 48 H 6.029479 6.810233 4.157808 11.271600 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810784 3.913814 2.553485 1.532995 0.000000 16 C 5.413361 2.953081 2.505770 1.501871 2.481056 17 C 7.162052 4.732504 4.781469 3.914705 4.691981 18 C 6.617666 4.331329 4.226764 3.662040 4.345549 19 C 10.276577 8.882833 8.851084 8.889264 9.228546 20 C 7.318155 5.298786 5.225766 4.916220 5.464049 21 C 8.292589 6.322792 6.462320 6.129746 6.764066 22 C 9.163268 7.398767 7.523042 7.323997 7.872313 23 C 9.165355 7.597203 7.555395 7.514812 7.903344 24 C 8.293573 6.771882 6.533120 6.569728 6.831551 25 C 7.327775 5.581746 5.284432 5.209910 5.523927 26 C 3.187209 2.502791 1.520213 2.534748 3.001528 27 C 3.555854 3.558565 2.529320 3.631781 3.688249 28 C 4.184576 4.691411 3.804238 4.784252 4.697960 29 C 4.495115 5.048623 4.346950 5.135721 5.138530 30 C 4.203076 4.366668 3.844396 4.425732 4.666688 31 C 3.554318 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551896 33 H 1.080665 2.847931 3.525236 4.801866 5.820936 34 H 4.360273 2.662464 1.921360 2.473356 3.050393 35 H 4.864631 2.745433 2.170177 1.093068 2.158276 36 H 8.080589 5.685865 5.840307 4.953290 5.697774 37 H 8.532664 6.468048 6.753797 6.299239 7.052737 38 H 9.994890 8.253509 8.483005 8.258007 8.858137 39 H 8.549760 7.241473 6.880626 7.045291 7.165100 40 H 6.793960 5.116295 4.578752 4.582250 4.736426 41 H 3.860268 3.802171 2.722792 3.875183 3.838266 42 H 5.319202 6.093754 5.431267 6.189509 6.109923 43 H 4.867437 5.049419 4.694512 5.099547 5.380121 44 H 2.728889 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986655 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715872 10.202886 6.705507 27 C 4.868909 7.214644 6.516518 10.420477 7.309295 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577103 8.976993 8.524247 12.810471 9.495459 30 C 5.864676 8.201587 7.933836 12.642359 9.045035 31 C 4.513857 6.829842 6.574511 11.406907 7.713146 32 H 6.755928 7.922121 7.025834 8.792070 7.098700 33 H 5.677230 7.564806 7.155649 11.189731 8.006912 34 H 2.414119 4.133192 3.109912 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110838 6.237091 9.648545 6.840816 42 H 7.644918 10.048518 9.604235 13.825682 10.568112 43 H 6.509879 8.765170 8.638858 13.542564 9.826034 44 H 3.360271 5.081040 4.953763 9.799818 6.063671 45 H 2.558333 3.871800 3.485469 8.044571 4.414995 46 H 2.756293 4.798088 4.169254 8.518662 5.050781 47 H 2.703064 4.532837 4.421248 9.433387 5.597161 48 H 3.435157 5.726935 5.397136 10.189870 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968316 9.000097 8.949855 7.850089 6.650119 27 C 8.627752 9.521522 9.269804 8.058637 6.990209 28 C 10.014052 10.905866 10.628788 9.396877 8.355502 29 C 10.780571 11.773513 11.623184 10.445102 9.320356 30 C 10.267467 11.363727 11.377371 10.291975 9.074166 31 C 8.911808 10.034683 10.111073 9.076992 7.824280 32 H 7.857760 8.289003 8.012315 7.262521 6.775608 33 H 9.011315 9.968472 10.027295 9.136156 8.088016 34 H 5.030851 5.921355 5.768618 4.661693 3.471563 35 H 6.797868 8.064044 8.383722 7.524546 6.151345 36 H 2.940018 4.261491 5.278810 5.290276 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175354 8.952803 8.569354 7.307110 6.342390 42 H 11.859161 12.839658 12.659855 11.461978 10.360768 43 H 11.003045 12.152181 12.248666 11.208361 9.956996 44 H 7.009276 8.164470 8.485028 7.726633 6.497986 45 H 5.333816 6.431473 6.739754 6.042063 4.861271 46 H 6.415248 7.394214 7.256327 6.089870 4.862523 47 H 6.811410 7.960729 8.092714 7.110433 5.798615 48 H 7.818391 8.910810 8.889417 7.764965 6.488755 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510033 5.415693 6.192597 6.978566 7.052518 33 H 3.027602 3.504095 3.871759 3.856792 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271859 8.290301 9.587221 10.018906 9.199186 37 H 8.272504 9.073957 10.447293 11.099695 10.461638 38 H 9.975712 10.540554 11.925867 12.764769 12.310681 39 H 8.076079 8.098262 9.380643 10.521390 10.511074 40 H 5.840836 6.068434 7.411617 8.423081 8.265741 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906599 4.958906 4.029716 45 H 3.453155 4.465322 5.684106 6.108457 5.413438 46 H 3.330104 3.685632 4.786432 5.491667 5.258169 47 H 4.009353 4.749059 5.679861 6.002817 5.434001 48 H 2.665142 3.207540 3.967091 4.283921 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367513 0.000000 33 H 2.967401 4.162700 0.000000 34 H 4.428419 4.980529 4.932078 0.000000 35 H 2.821924 7.100081 4.716076 3.479358 0.000000 36 H 7.828975 8.726825 8.489367 5.173016 5.219205 37 H 9.082146 8.318469 9.186215 5.559779 6.815246 38 H 10.966873 9.037741 10.805001 6.943636 8.936748 39 H 9.374892 7.315589 9.416676 4.961794 8.060792 40 H 7.074122 6.428899 7.512069 2.703581 5.604222 41 H 3.371227 5.059701 4.087943 3.175956 4.531263 42 H 3.392060 7.736270 4.618905 6.934167 6.071241 43 H 2.137743 7.857260 3.943006 6.552919 4.572524 44 H 2.796420 5.163137 2.685932 3.641472 2.566121 45 H 4.096027 4.612437 3.793749 2.552436 3.055009 46 H 4.260370 7.308495 6.156623 2.616858 3.063773 47 H 4.433686 8.528814 6.746335 3.864069 2.517577 48 H 3.080085 7.765530 5.621139 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324867 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304076 4.963808 4.307661 0.000000 40 H 4.757205 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732883 9.992855 7.244896 5.378718 42 H 11.087038 12.184221 13.835386 11.496063 9.443883 43 H 9.714278 11.113981 13.068407 11.479265 9.188696 44 H 5.967050 7.011941 8.965517 8.253120 6.074406 45 H 4.770647 5.427632 7.243605 6.626996 4.574446 46 H 5.814309 6.861338 8.425341 6.309384 3.968382 47 H 5.432832 7.012116 8.900824 7.515791 5.117381 48 H 6.732153 8.111852 9.907824 8.018694 5.635105 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955474 4.508711 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523946 6.455650 6.093238 4.759039 4.400001 47 H 4.917065 6.926138 6.014924 4.912514 4.844433 48 H 3.562904 5.188875 4.586886 4.420659 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970093056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426058738 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000008 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2392 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2392 71. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000181 -0.000003043 -0.000001866 2 9 -0.000000505 -0.000001540 -0.000000985 3 9 0.000002180 0.000002696 0.000001287 4 8 0.000000619 0.000000857 0.000000232 5 7 -0.000002102 0.000000735 0.000000820 6 7 -0.000002164 0.000001315 0.000001306 7 7 -0.000002735 0.000002077 0.000001891 8 7 0.000000375 -0.000000927 -0.000000708 9 7 0.000000109 0.000001865 0.000001197 10 6 -0.000002738 0.000002426 0.000002034 11 6 -0.000002436 0.000001190 0.000001318 12 6 -0.000001407 -0.000000432 0.000000028 13 6 0.000000163 -0.000000101 -0.000000132 14 6 0.000000752 -0.000001316 -0.000000942 15 6 0.000002297 -0.000001060 -0.000001105 16 6 0.000000341 -0.000001664 -0.000001164 17 6 -0.000000434 -0.000002560 -0.000001622 18 6 -0.000000000 -0.000001403 -0.000000821 19 6 -0.000000079 0.000001438 0.000000680 20 6 0.000000018 -0.000000717 -0.000000432 21 6 -0.000000710 -0.000001108 -0.000000584 22 6 -0.000000494 -0.000000548 -0.000000222 23 6 0.000000066 0.000000607 0.000000479 24 6 0.000000756 0.000001031 0.000000670 25 6 0.000000792 0.000000337 0.000000092 26 6 0.000000577 0.000000198 0.000000077 27 6 0.000001236 0.000001288 0.000000580 28 6 0.000001366 0.000001662 0.000000845 29 6 0.000001176 0.000000928 0.000000356 30 6 0.000000508 -0.000000171 -0.000000199 31 6 0.000000100 -0.000000445 -0.000000356 32 1 -0.000002999 0.000003034 0.000002518 33 1 -0.000002283 0.000000740 0.000000926 34 1 0.000000562 0.000000405 0.000000248 35 1 0.000000353 -0.000001981 -0.000001323 36 1 -0.000000678 -0.000003192 -0.000001899 37 1 -0.000001323 -0.000001928 -0.000000997 38 1 -0.000001263 -0.000000749 -0.000000273 39 1 0.000001328 0.000001888 0.000000943 40 1 0.000001307 0.000000689 0.000000154 41 1 0.000001464 0.000001876 0.000000932 42 1 0.000001380 0.000001224 0.000000533 43 1 0.000000165 -0.000000751 -0.000000514 44 1 -0.000001816 -0.000001028 -0.000000300 45 1 -0.000001698 -0.000000598 -0.000000042 46 1 0.000002721 -0.000000409 -0.000000794 47 1 0.000002729 -0.000001916 -0.000001760 48 1 0.000002608 -0.000000918 -0.000001105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003192 RMS 0.000001352 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 0.000000044 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= 5.96D-11 DEPred=-6.11D-12 R=-9.75D+00 Trust test=-9.75D+00 RLast= 5.53D-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 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-2.87648687D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976485D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 -0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 -0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 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0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000019 0.000004 NO Predicted change in Energy=-8.812438D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995619 7.983394 6.705351 2 9 0 -2.015820 10.796384 2.824369 3 9 0 2.461924 9.478504 0.052752 4 8 0 1.049063 8.394231 4.505522 5 7 0 1.083580 11.158343 5.096596 6 7 0 2.107080 10.873409 5.928111 7 7 0 2.704416 12.485611 4.456995 8 7 0 -0.529294 7.361544 6.476197 9 7 0 3.815242 4.266422 11.913516 10 6 0 3.051367 11.696197 5.506308 11 6 0 1.457772 12.111901 4.225241 12 6 0 -0.144641 10.403712 5.144058 13 6 0 -0.084434 9.167516 4.203926 14 6 0 -1.387740 8.321465 4.371864 15 6 0 -1.376295 7.099203 3.446652 16 6 0 -1.519538 7.873710 5.799365 17 6 0 -2.201484 7.296356 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016498 4.738411 11.211702 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089770 6.418187 10.052230 22 6 0 0.857433 5.854173 10.892030 23 6 0 2.034938 5.317649 10.349718 24 6 0 2.252404 5.352663 8.964998 25 6 0 1.295647 5.915974 8.134337 26 6 0 0.061841 9.644871 2.768035 27 6 0 1.202559 9.324517 2.032185 28 6 0 1.349021 9.801981 0.737677 29 6 0 0.392158 10.601098 0.127938 30 6 0 -0.751290 10.927087 0.851524 31 6 0 -0.895471 10.448475 2.144774 32 1 0 4.023670 11.731609 5.978892 33 1 0 0.798721 12.498510 3.461028 34 1 0 0.851651 7.943408 5.351502 35 1 0 -2.242822 8.955943 4.124739 36 1 0 -2.739596 7.103871 8.978927 37 1 0 -0.985770 6.852622 10.484252 38 1 0 0.697628 5.833818 11.965116 39 1 0 3.164656 4.936628 8.549745 40 1 0 1.455233 5.938312 7.061679 41 1 0 1.971928 8.707473 2.479592 42 1 0 0.541107 10.957482 -0.885610 43 1 0 -1.532113 11.548535 0.425907 44 1 0 -0.974365 11.057404 4.872956 45 1 0 -0.277738 10.078344 6.177004 46 1 0 -0.497668 6.482881 3.650289 47 1 0 -2.273074 6.493705 3.600654 48 1 0 -1.346256 7.412243 2.399758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413710 3.860092 5.491998 2.826813 0.000000 6 N 5.915557 5.161148 6.049092 3.047865 1.349132 7 N 7.603647 5.272530 5.338431 4.413834 2.190396 8 N 2.553814 5.229123 7.395238 2.727859 4.349752 9 N 9.344982 12.619599 13.025935 8.920141 10.071293 10 C 7.196433 5.803348 5.916661 3.989207 2.080706 11 C 6.559589 3.969744 5.035152 3.750556 1.344824 12 C 4.052610 3.006070 5.794099 2.422946 1.442306 13 C 4.016748 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985708 5.900286 2.441551 3.831519 15 C 3.744746 3.803338 5.649031 2.946297 5.024929 16 C 1.735412 4.199872 7.172933 2.922787 4.249579 17 C 1.715008 6.301591 9.520812 4.941143 5.873331 18 C 2.541795 6.309950 8.755334 4.027015 5.291365 19 C 8.184294 11.505243 12.136647 7.887247 9.074482 20 C 3.980050 7.583433 9.425495 4.684663 5.985499 21 C 4.700578 8.667194 10.764118 5.997304 6.957308 22 C 6.075185 9.887779 11.541235 6.875762 7.859543 23 C 6.759742 10.151653 11.114070 6.677720 7.912907 24 C 6.290350 9.249820 9.823166 5.530469 7.073656 25 C 4.973047 7.935993 8.908639 4.401234 6.062613 26 C 5.254619 2.376096 3.627787 2.357450 2.959179 27 C 6.423534 3.626557 2.351142 2.646958 3.573190 28 C 7.602387 4.082313 1.346221 4.033409 4.572784 29 C 7.848042 3.620391 2.355802 4.946214 5.047390 30 C 6.926010 2.346963 3.614024 4.796700 4.630427 31 C 5.593398 1.355755 4.073021 3.684327 3.624060 32 H 7.990449 6.877579 6.529522 4.707143 3.122693 33 H 6.731190 3.350255 4.847991 4.242492 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233354 35 H 2.858691 2.264888 6.244100 3.361105 4.106096 36 H 2.451175 7.213674 10.600532 6.002526 6.791754 37 H 4.426989 8.676870 11.295930 6.500947 7.200575 38 H 6.776864 10.749099 12.581768 7.894604 8.699201 39 H 7.115726 9.692987 9.660298 5.725949 7.413828 40 H 4.911152 7.321466 7.916529 3.567976 5.590027 41 H 6.561848 4.514926 2.593094 2.248153 3.693864 42 H 8.886862 4.508634 2.599507 5.991042 6.010109 43 H 7.367733 2.559750 4.514045 5.766746 5.367442 44 H 4.110069 2.312892 6.126612 3.364782 2.072521 45 H 3.472008 3.844044 6.735875 2.718545 2.046183 46 H 4.221931 4.646853 5.538520 2.603278 5.143159 47 H 3.518577 4.379709 6.626978 3.932859 5.938334 48 H 4.645938 3.475777 4.927484 3.337078 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425388 6.386714 0.000000 9 N 9.077178 11.152968 7.617034 0.000000 10 C 1.321581 1.358163 5.705351 9.840598 0.000000 11 C 2.203458 1.321926 5.619708 11.234713 2.086501 12 C 2.430144 3.594924 3.343252 9.958542 3.466441 13 C 3.268887 4.341829 2.936435 9.933074 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690470 15 C 5.704049 6.832743 3.156640 10.327850 6.706618 16 C 4.708198 6.396356 1.304223 8.880047 5.965775 17 C 5.992453 7.999199 2.304994 7.760226 7.312933 18 C 5.202796 7.317348 1.376159 6.856217 6.506626 19 C 8.147489 10.283120 6.471358 1.163318 8.997973 20 C 5.569568 7.799481 2.454855 5.389542 6.791124 21 C 6.456277 8.713653 3.724395 4.831521 7.641304 22 C 7.169019 9.423215 4.867726 3.508992 8.243093 23 C 7.100866 9.303337 5.075132 2.592301 8.073267 24 C 6.302574 8.450168 4.238818 3.509436 7.269202 25 C 5.486531 7.659478 2.858237 4.832346 6.587873 26 C 3.959595 4.231499 4.394711 11.254135 4.543495 27 C 4.288994 4.257674 5.157695 11.403996 4.594833 28 C 5.353805 4.782498 6.512635 12.713144 5.406097 29 C 6.054513 5.257248 7.186388 13.811063 6.098976 30 C 5.826225 5.231665 6.663281 13.696179 6.059599 31 C 4.848662 4.738721 5.331459 12.483466 5.332378 32 H 2.100572 2.150609 6.330423 9.538984 1.081648 33 H 3.230984 2.150299 6.102728 12.178309 3.146632 34 H 3.239366 4.986430 1.873636 8.084746 4.352717 35 H 5.084337 6.086387 3.317777 10.925054 6.119327 36 H 6.856177 8.890909 3.348953 7.721970 8.166015 37 H 6.818421 9.037469 4.065941 5.637459 8.033593 38 H 7.989334 10.229635 5.828166 3.489829 9.034588 39 H 6.575470 8.599393 4.881095 3.491045 7.413981 40 H 5.105396 7.156253 2.511320 5.648467 6.174145 41 H 4.074534 4.326775 4.903110 10.588656 4.388470 42 H 6.991863 5.963096 8.262732 14.809047 6.906789 43 H 6.631272 5.922495 7.425802 14.614668 6.844017 44 H 3.262286 3.968152 4.053128 10.891613 4.125010 45 H 2.526149 4.200786 2.744776 9.134467 3.761678 46 H 5.590163 6.851049 2.959528 9.580960 6.574125 47 H 6.616994 7.836559 3.473134 10.541919 7.684212 48 H 6.029467 6.810229 4.157806 11.271594 6.880552 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323892 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810789 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953080 2.505770 1.501871 2.481056 17 C 7.162048 4.732497 4.781466 3.914705 4.691985 18 C 6.617674 4.331326 4.226763 3.662040 4.345549 19 C 10.276605 8.882834 8.851083 8.889262 9.228541 20 C 7.318171 5.298784 5.225765 4.916219 5.464047 21 C 8.292591 6.322782 6.462313 6.129743 6.764066 22 C 9.163277 7.398759 7.523037 7.323995 7.872312 23 C 9.165381 7.597204 7.555394 7.514811 7.903339 24 C 8.293614 6.771891 6.533125 6.569727 6.831545 25 C 7.327812 5.581756 5.284438 5.209910 5.523921 26 C 3.187210 2.502790 1.520213 2.534749 3.001529 27 C 3.555859 3.558562 2.529320 3.631784 3.688255 28 C 4.184574 4.691407 3.804238 4.784256 4.697967 29 C 4.495103 5.048621 4.346950 5.135725 5.138536 30 C 4.203059 4.366668 3.844397 4.425734 4.666691 31 C 3.554305 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157674 6.595072 7.551890 33 H 1.080665 2.847929 3.525249 4.801868 5.820946 34 H 4.360296 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745435 2.170178 1.093068 2.158276 36 H 8.080582 5.685857 5.840304 4.953290 5.697779 37 H 8.532651 6.468030 6.753786 6.299236 7.052739 38 H 9.994890 8.253495 8.482997 8.258004 8.858137 39 H 8.549814 7.241488 6.880635 7.045291 7.165091 40 H 6.794011 5.116313 4.578764 4.582251 4.736416 41 H 3.860281 3.802166 2.722791 3.875186 3.838272 42 H 5.319187 6.093752 5.431267 6.189513 6.109930 43 H 4.867415 5.049420 4.694513 5.099548 5.380123 44 H 2.728881 1.090528 2.193458 2.811998 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986666 4.210568 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410208 3.771789 2.451260 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451290 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420473 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201587 7.933836 12.642358 9.045035 31 C 4.513858 6.829841 6.574511 11.406907 7.713147 32 H 6.755943 7.922146 7.025865 8.792128 7.098742 33 H 5.677229 7.564792 7.155650 11.189755 8.006922 34 H 2.414120 4.133192 3.109912 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746924 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766757 4.026796 2.681294 4.593474 2.152925 41 H 4.889416 7.110837 6.237090 9.648539 6.840813 42 H 7.644920 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765170 8.638858 13.542563 9.826035 44 H 3.360261 5.081023 4.953752 9.799814 6.063663 45 H 2.558338 3.871796 3.485467 8.044567 4.414992 46 H 2.756293 4.798092 4.169255 8.518656 5.050779 47 H 2.703064 4.532843 4.421249 9.433381 5.597160 48 H 3.435157 5.726938 5.397136 10.189865 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968310 9.000091 8.949854 7.850093 6.650124 27 C 8.627745 9.521515 9.269801 8.058640 6.990214 28 C 10.014044 10.905858 10.628784 9.396879 8.355506 29 C 10.780564 11.773506 11.623182 10.445105 9.320360 30 C 10.267462 11.363723 11.377370 10.291979 9.074171 31 C 8.911803 10.034678 10.111073 9.076997 7.824285 32 H 7.857794 8.289043 8.012370 7.262586 6.775667 33 H 9.011309 9.968473 10.027316 9.136192 8.088049 34 H 5.030846 5.921350 5.768617 4.661697 3.471570 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261493 5.278809 5.290273 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175345 8.952794 8.569350 7.307113 6.342394 42 H 11.859155 12.839651 12.659853 11.461981 10.360772 43 H 11.003041 12.152177 12.248666 11.208366 9.957001 44 H 7.009259 8.164456 8.485023 7.726637 6.497989 45 H 5.333803 6.431462 6.739751 6.042069 4.861278 46 H 6.415249 7.394213 7.256322 6.089862 4.862515 47 H 6.811413 7.960731 8.092709 7.110423 5.798606 48 H 7.818390 8.910808 8.889413 7.764959 6.488749 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510006 5.415649 6.192540 6.978510 7.052474 33 H 3.027620 3.504127 3.871788 3.856806 3.417808 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062022 4.101708 36 H 7.271857 8.290300 9.587220 10.018907 9.199186 37 H 8.272493 9.073945 10.447282 11.099684 10.461629 38 H 9.975703 10.540543 11.925855 12.764759 12.310673 39 H 8.076087 8.098270 9.380650 10.521397 10.511081 40 H 5.840847 6.068446 7.411627 8.423091 8.265751 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906603 4.958911 4.029722 45 H 3.453155 4.465317 5.684101 6.108456 5.413441 46 H 3.330105 3.685637 4.786438 5.491672 5.258172 47 H 4.009356 4.749065 5.679868 6.002824 5.434006 48 H 2.665144 3.207547 3.967099 4.283929 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367484 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428420 4.980541 4.932104 0.000000 35 H 2.821926 7.100080 4.716066 3.479359 0.000000 36 H 7.828974 8.726851 8.489348 5.173015 5.219205 37 H 9.082137 8.318490 9.186193 5.559771 6.815244 38 H 10.966866 9.037775 10.804992 6.943629 8.936746 39 H 9.374900 7.315665 9.416727 4.961802 8.060794 40 H 7.074131 6.428965 7.512116 2.703595 5.604224 41 H 3.371227 5.059658 4.087981 3.175954 4.531265 42 H 3.392061 7.736207 4.618917 6.934166 6.071246 43 H 2.137743 7.857218 3.942993 6.552919 4.572526 44 H 2.796426 5.163139 2.685920 3.641471 2.566116 45 H 4.096031 4.612444 3.793744 2.552435 3.055018 46 H 4.260371 7.308490 6.156641 2.616854 3.063772 47 H 4.433687 8.528812 6.746340 3.864067 2.517577 48 H 3.080086 7.765514 5.621150 3.718295 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324873 0.000000 38 H 4.727036 2.462672 0.000000 39 H 6.304073 4.963808 4.307660 0.000000 40 H 4.757200 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732870 9.992842 7.244903 5.378730 42 H 11.087039 12.184211 13.835375 11.496070 9.443892 43 H 9.714278 11.113972 13.068400 11.479272 9.188705 44 H 5.967031 7.011915 8.965498 8.253131 6.074418 45 H 4.770641 5.427612 7.243590 6.627007 4.574462 46 H 5.814315 6.861341 8.425341 6.309373 3.968369 47 H 5.432841 7.012124 8.900829 7.515777 5.117365 48 H 6.732158 8.111853 9.907823 8.018686 5.635096 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508718 0.000000 45 H 4.539949 7.164071 6.067127 1.773242 0.000000 46 H 3.523952 6.455656 6.093239 4.759035 4.400001 47 H 4.917072 6.926146 6.014927 4.912509 4.844438 48 H 3.562911 5.188883 4.586888 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8971022145 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426987513 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2400 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1393 610. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000252 -0.000003003 -0.000001945 2 9 -0.000000490 -0.000001565 -0.000000811 3 9 0.000002064 0.000002703 0.000001355 4 8 0.000000647 0.000000650 0.000000534 5 7 -0.000001882 0.000000669 0.000000892 6 7 -0.000002406 0.000001519 0.000001415 7 7 -0.000002916 0.000002282 0.000002033 8 7 0.000000508 -0.000000873 -0.000000626 9 7 0.000000130 0.000001876 0.000001215 10 6 -0.000002656 0.000002173 0.000001912 11 6 -0.000002338 0.000001114 0.000001034 12 6 -0.000001432 -0.000000241 0.000000082 13 6 0.000000060 -0.000000214 -0.000000123 14 6 0.000000795 -0.000001227 -0.000001000 15 6 0.000002301 -0.000001200 -0.000001249 16 6 0.000000388 -0.000001585 -0.000001057 17 6 -0.000000289 -0.000002608 -0.000001530 18 6 0.000000009 -0.000001433 -0.000000987 19 6 0.000000101 0.000001276 0.000000872 20 6 0.000000010 -0.000000716 -0.000000540 21 6 -0.000000701 -0.000001147 -0.000000518 22 6 -0.000000867 -0.000000366 -0.000000114 23 6 0.000000138 0.000000612 0.000000341 24 6 0.000000796 0.000001053 0.000000440 25 6 0.000000731 0.000000408 0.000000089 26 6 0.000000474 0.000000221 -0.000000014 27 6 0.000001107 0.000001323 0.000000650 28 6 0.000001627 0.000001620 0.000000648 29 6 0.000001105 0.000000929 0.000000406 30 6 0.000000413 -0.000000141 -0.000000181 31 6 0.000000262 -0.000000552 -0.000000353 32 1 -0.000002992 0.000003037 0.000002569 33 1 -0.000002262 0.000000704 0.000000918 34 1 0.000000527 0.000000532 0.000000098 35 1 0.000000374 -0.000001945 -0.000001332 36 1 -0.000000760 -0.000003177 -0.000001916 37 1 -0.000001311 -0.000001969 -0.000000993 38 1 -0.000001261 -0.000000778 -0.000000236 39 1 0.000001377 0.000001888 0.000000932 40 1 0.000001330 0.000000673 0.000000208 41 1 0.000001467 0.000001887 0.000000906 42 1 0.000001397 0.000001226 0.000000494 43 1 0.000000186 -0.000000745 -0.000000520 44 1 -0.000001829 -0.000000999 -0.000000272 45 1 -0.000001716 -0.000000697 -0.000000114 46 1 0.000002703 -0.000000399 -0.000000783 47 1 0.000002734 -0.000001880 -0.000001743 48 1 0.000002603 -0.000000917 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003177 RMS 0.000001353 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 0.000000043 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= -8.96D-11 DEPred=-8.81D-12 R= 1.02D+01 Trust test= 1.02D+01 RLast= 6.69D-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 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-2.65952683D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976507D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 -0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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=-7.636786D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983388 6.705346 2 9 0 -2.015821 10.796391 2.824373 3 9 0 2.461906 9.478492 0.052737 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107068 10.873408 5.928141 7 7 0 2.704442 12.485587 4.457014 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815247 4.266436 11.913518 10 6 0 3.051369 11.696184 5.506344 11 6 0 1.457801 12.111881 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084435 9.167519 4.203923 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446650 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201485 7.296350 8.061288 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211703 20 6 0 0.111994 6.451376 8.664037 21 6 0 -0.089775 6.418177 10.052227 22 6 0 0.857428 5.854166 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252416 5.352686 8.964999 25 6 0 1.295658 5.915994 8.134338 26 6 0 0.061837 9.644873 2.768031 27 6 0 1.202551 9.324513 2.032177 28 6 0 1.349008 9.801974 0.737666 29 6 0 0.392144 10.601094 0.127931 30 6 0 -0.751299 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144773 32 1 0 4.023663 11.731596 5.978946 33 1 0 0.798766 12.498484 3.461011 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955948 4.124738 36 1 0 -2.739598 7.103860 8.978921 37 1 0 -0.985783 6.852599 10.484247 38 1 0 0.697617 5.833799 11.965113 39 1 0 3.164675 4.936664 8.549748 40 1 0 1.455250 5.938342 7.061680 41 1 0 1.971920 8.707467 2.479581 42 1 0 0.541090 10.957475 -0.885619 43 1 0 -1.532122 11.548537 0.425907 44 1 0 -0.974359 11.057413 4.872949 45 1 0 -0.277746 10.078348 6.176999 46 1 0 -0.497672 6.482884 3.650286 47 1 0 -2.273079 6.493710 3.600654 48 1 0 -1.346260 7.412247 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892336 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622499 4.241475 4.795728 0.000000 5 N 5.413713 3.860097 5.492014 2.826806 0.000000 6 N 5.915547 5.161155 6.049138 3.047873 1.349132 7 N 7.603650 5.272549 5.338455 4.413818 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349740 9 N 9.344982 12.619597 13.025943 8.920143 10.071277 10 C 7.196425 5.803362 5.916710 3.989204 2.080706 11 C 6.559599 3.969759 5.035151 3.750535 1.344824 12 C 4.052617 3.006065 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744741 3.803339 5.649022 2.946299 5.024929 16 C 1.735412 4.199871 7.172930 2.922786 4.249574 17 C 1.715008 6.301591 9.520812 4.941144 5.873330 18 C 2.541795 6.309949 8.755334 4.027015 5.291357 19 C 8.184294 11.505241 12.136654 7.887248 9.074466 20 C 3.980050 7.583431 9.425498 4.684663 5.985488 21 C 4.700577 8.667195 10.764126 5.997309 6.957306 22 C 6.075184 9.887780 11.541244 6.875766 7.859538 23 C 6.759742 10.151651 11.114075 6.677720 7.912891 24 C 6.290350 9.249814 9.823165 5.530465 7.073630 25 C 4.973048 7.935987 8.908636 4.401229 6.062588 26 C 5.254620 2.376095 3.627787 2.357451 2.959187 27 C 6.423533 3.626557 2.351142 2.646960 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848040 3.620392 2.355802 4.946215 5.047406 30 C 6.926009 2.346963 3.614025 4.796701 4.630441 31 C 5.593399 1.355755 4.073021 3.684327 3.624070 32 H 7.990435 6.877594 6.529587 4.707145 3.122692 33 H 6.731209 3.350273 4.847960 4.242465 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233342 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213674 10.600532 6.002528 6.791754 37 H 4.426988 8.676874 11.295941 6.500956 7.200583 38 H 6.776863 10.749102 12.581780 7.894611 8.699202 39 H 7.115727 9.692979 9.660294 5.725941 7.413795 40 H 4.911154 7.321458 7.916521 3.567963 5.589993 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886860 4.508634 2.599507 5.991044 6.010126 43 H 7.367732 2.559751 4.514045 5.766747 5.367455 44 H 4.110086 2.312885 6.126610 3.364782 2.072522 45 H 3.472009 3.844033 6.735882 2.718548 2.046182 46 H 4.221925 4.646854 5.538513 2.603281 5.143157 47 H 3.518568 4.379710 6.626969 3.932861 5.938333 48 H 4.645933 3.475780 4.927474 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425370 6.386694 0.000000 9 N 9.077153 11.152927 7.617035 0.000000 10 C 1.321581 1.358163 5.705330 9.840556 0.000000 11 C 2.203459 1.321926 5.619695 11.234686 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268895 4.341827 2.936433 9.933076 4.233641 14 C 4.598705 5.838929 2.467103 10.019528 5.690470 15 C 5.704054 6.832742 3.156643 10.327855 6.706622 16 C 4.708187 6.396349 1.304223 8.880048 5.965763 17 C 5.992436 7.999193 2.304994 7.760226 7.312917 18 C 5.202776 7.317331 1.376159 6.856218 6.506603 19 C 8.147463 10.283081 6.471359 1.163318 8.997932 20 C 5.569543 7.799456 2.454855 5.389543 6.791094 21 C 6.456260 8.713639 3.724396 4.831521 7.641282 22 C 7.169001 9.423194 4.867727 3.508992 8.243066 23 C 7.100839 9.303300 5.075133 2.592301 8.073227 24 C 6.302540 8.450120 4.238818 3.509436 7.269153 25 C 5.486497 7.659434 2.858236 4.832346 6.587828 26 C 3.959617 4.231511 4.394710 11.254137 4.543516 27 C 4.289028 4.257687 5.157694 11.404001 4.594866 28 C 5.353844 4.782523 6.512634 12.713150 5.406140 29 C 6.054548 5.257281 7.186387 13.811068 6.099019 30 C 5.826251 5.231696 6.663280 13.696181 6.059634 31 C 4.848681 4.738743 5.331457 12.483467 5.332403 32 H 2.100572 2.150610 6.330399 9.538931 1.081648 33 H 3.230984 2.150300 6.102717 12.178286 3.146632 34 H 3.239361 4.986409 1.873634 8.084748 4.352703 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856160 8.890905 3.348953 7.721971 8.165998 37 H 6.818412 9.037469 4.065943 5.637458 8.033582 38 H 7.989321 10.229622 5.828168 3.489828 9.034567 39 H 6.575431 8.599332 4.881095 3.491046 7.413923 40 H 5.105356 7.156199 2.511319 5.648467 6.174092 41 H 4.074571 4.326779 4.903109 10.588663 4.388500 42 H 6.991901 5.963132 8.262730 14.809052 6.906836 43 H 6.631295 5.922530 7.425801 14.614669 6.844050 44 H 3.262282 3.968155 4.053133 10.891617 4.125010 45 H 2.526142 4.200785 2.744773 9.134471 3.761673 46 H 5.590170 6.851042 2.959531 9.580966 6.574127 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029478 6.810233 4.157808 11.271599 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323886 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953080 2.505770 1.501871 2.481056 17 C 7.162051 4.732503 4.781468 3.914705 4.691981 18 C 6.617666 4.331328 4.226764 3.662040 4.345549 19 C 10.276580 8.882834 8.851084 8.889263 9.228545 20 C 7.318157 5.298785 5.225766 4.916220 5.464049 21 C 8.292588 6.322791 6.462319 6.129745 6.764066 22 C 9.163268 7.398766 7.523042 7.323996 7.872313 23 C 9.165358 7.597204 7.555395 7.514812 7.903343 24 C 8.293578 6.771883 6.533121 6.569728 6.831551 25 C 7.327779 5.581747 5.284433 5.209910 5.523926 26 C 3.187210 2.502791 1.520213 2.534748 3.001528 27 C 3.555855 3.558565 2.529320 3.631781 3.688249 28 C 4.184577 4.691411 3.804238 4.784252 4.697961 29 C 4.495114 5.048623 4.346950 5.135721 5.138530 30 C 4.203075 4.366668 3.844396 4.425732 4.666688 31 C 3.554317 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551896 33 H 1.080665 2.847930 3.525237 4.801866 5.820937 34 H 4.360275 2.662464 1.921360 2.473356 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080588 5.685864 5.840307 4.953290 5.697774 37 H 8.532661 6.468045 6.753796 6.299238 7.052737 38 H 9.994889 8.253507 8.483004 8.258007 8.858137 39 H 8.549767 7.241476 6.880628 7.045291 7.165099 40 H 6.793966 5.116298 4.578755 4.582250 4.736425 41 H 3.860269 3.802171 2.722792 3.875183 3.838266 42 H 5.319201 6.093754 5.431267 6.189509 6.109924 43 H 4.867436 5.049419 4.694512 5.099547 5.380121 44 H 2.728888 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187709 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715872 10.202887 6.705507 27 C 4.868910 7.214644 6.516518 10.420478 7.309296 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577103 8.976993 8.524247 12.810471 9.495459 30 C 5.864676 8.201587 7.933835 12.642360 9.045035 31 C 4.513857 6.829841 6.574511 11.406907 7.713146 32 H 6.755929 7.922122 7.025836 8.792076 7.098703 33 H 5.677229 7.564804 7.155648 11.189734 8.006913 34 H 2.414119 4.133192 3.109912 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862469 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110838 6.237091 9.648545 6.840816 42 H 7.644918 10.048518 9.604234 13.825682 10.568112 43 H 6.509879 8.765169 8.638857 13.542564 9.826034 44 H 3.360270 5.081038 4.953762 9.799818 6.063670 45 H 2.558333 3.871799 3.485469 8.044571 4.414994 46 H 2.756293 4.798088 4.169254 8.518661 5.050781 47 H 2.703064 4.532838 4.421248 9.433386 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968316 9.000097 8.949855 7.850090 6.650120 27 C 8.627752 9.521522 9.269804 8.058639 6.990211 28 C 10.014051 10.905865 10.628788 9.396878 8.355504 29 C 10.780570 11.773512 11.623185 10.445103 9.320357 30 C 10.267466 11.363727 11.377371 10.291976 9.074167 31 C 8.911807 10.034682 10.111073 9.076993 7.824281 32 H 7.857761 8.289005 8.012320 7.262529 6.775615 33 H 9.011313 9.968471 10.027297 9.136160 8.088020 34 H 5.030851 5.921354 5.768619 4.661694 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261491 5.278810 5.290275 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175353 8.952803 8.569355 7.307112 6.342391 42 H 11.859161 12.839657 12.659855 11.461980 10.360769 43 H 11.003044 12.152180 12.248666 11.208363 9.956997 44 H 7.009274 8.164468 8.485028 7.726634 6.497987 45 H 5.333814 6.431471 6.739754 6.042065 4.861272 46 H 6.415248 7.394214 7.256326 6.089869 4.862522 47 H 6.811410 7.960729 8.092713 7.110431 5.798614 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510032 5.415691 6.192595 6.978563 7.052516 33 H 3.027604 3.504098 3.871761 3.856793 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271859 8.290301 9.587220 10.018906 9.199185 37 H 8.272502 9.073955 10.447292 11.099693 10.461636 38 H 9.975711 10.540553 11.925866 12.764767 12.310680 39 H 8.076081 8.098264 9.380645 10.521392 10.511075 40 H 5.840839 6.068437 7.411619 8.423083 8.265743 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958906 4.029716 45 H 3.453155 4.465322 5.684105 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491668 5.258170 47 H 4.009353 4.749059 5.679861 6.002818 5.434002 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367512 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980530 4.932080 0.000000 35 H 2.821924 7.100081 4.716075 3.479358 0.000000 36 H 7.828974 8.726826 8.489365 5.173016 5.219205 37 H 9.082144 8.318468 9.186212 5.559778 6.815246 38 H 10.966872 9.037742 10.804999 6.943635 8.936748 39 H 9.374893 7.315599 9.416681 4.961796 8.060793 40 H 7.074123 6.428908 7.512074 2.703583 5.604223 41 H 3.371227 5.059699 4.087946 3.175956 4.531262 42 H 3.392060 7.736267 4.618906 6.934167 6.071241 43 H 2.137743 7.857257 3.943005 6.552919 4.572523 44 H 2.796421 5.163136 2.685931 3.641472 2.566121 45 H 4.096027 4.612437 3.793749 2.552436 3.055009 46 H 4.260370 7.308495 6.156624 2.616858 3.063773 47 H 4.433686 8.528814 6.746335 3.864069 2.517577 48 H 3.080085 7.765530 5.621139 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304075 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992854 7.244898 5.378721 42 H 11.087038 12.184220 13.835385 11.496065 9.443885 43 H 9.714278 11.113979 13.068406 11.479266 9.188698 44 H 5.967048 7.011938 8.965514 8.253122 6.074409 45 H 4.770645 5.427629 7.243603 6.626998 4.574449 46 H 5.814309 6.861339 8.425341 6.309382 3.968380 47 H 5.432833 7.012117 8.900825 7.515789 5.117379 48 H 6.732154 8.111852 9.907824 8.018693 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955474 4.508711 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523947 6.455651 6.093238 4.759039 4.400001 47 H 4.917066 6.926138 6.014924 4.912514 4.844433 48 H 3.562904 5.188876 4.586886 4.420659 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970086337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426052013 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000010 -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 3.77D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2429 95. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000169 -0.000003054 -0.000001841 2 9 -0.000000520 -0.000001537 -0.000000974 3 9 0.000002175 0.000002695 0.000001294 4 8 0.000000643 0.000000864 0.000000216 5 7 -0.000002240 0.000000759 0.000000738 6 7 -0.000002029 0.000001275 0.000001399 7 7 -0.000002807 0.000002010 0.000001891 8 7 0.000000409 -0.000000944 -0.000000698 9 7 0.000000045 0.000001902 0.000001140 10 6 -0.000002743 0.000002480 0.000002006 11 6 -0.000002283 0.000001266 0.000001330 12 6 -0.000001449 -0.000000496 0.000000010 13 6 0.000000174 -0.000000107 -0.000000105 14 6 0.000000755 -0.000001312 -0.000000948 15 6 0.000002293 -0.000001051 -0.000001093 16 6 0.000000293 -0.000001652 -0.000001195 17 6 -0.000000426 -0.000002558 -0.000001646 18 6 -0.000000038 -0.000001409 -0.000000762 19 6 0.000000219 0.000001265 0.000000937 20 6 0.000000014 -0.000000713 -0.000000417 21 6 -0.000000723 -0.000001094 -0.000000653 22 6 -0.000000644 -0.000000479 -0.000000171 23 6 -0.000000055 0.000000674 0.000000396 24 6 0.000000776 0.000001040 0.000000488 25 6 0.000000741 0.000000361 0.000000090 26 6 0.000000563 0.000000198 0.000000102 27 6 0.000001289 0.000001278 0.000000536 28 6 0.000001333 0.000001684 0.000000840 29 6 0.000001184 0.000000914 0.000000371 30 6 0.000000540 -0.000000177 -0.000000222 31 6 0.000000074 -0.000000413 -0.000000387 32 1 -0.000003023 0.000003028 0.000002508 33 1 -0.000002293 0.000000731 0.000000929 34 1 0.000000561 0.000000393 0.000000263 35 1 0.000000346 -0.000001974 -0.000001325 36 1 -0.000000661 -0.000003187 -0.000001917 37 1 -0.000001305 -0.000001937 -0.000000993 38 1 -0.000001242 -0.000000762 -0.000000240 39 1 0.000001363 0.000001870 0.000000957 40 1 0.000001317 0.000000686 0.000000159 41 1 0.000001464 0.000001871 0.000000941 42 1 0.000001376 0.000001222 0.000000545 43 1 0.000000164 -0.000000754 -0.000000505 44 1 -0.000001830 -0.000001016 -0.000000310 45 1 -0.000001695 -0.000000598 -0.000000020 46 1 0.000002727 -0.000000412 -0.000000793 47 1 0.000002729 -0.000001917 -0.000001760 48 1 0.000002608 -0.000000915 -0.000001110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003187 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000046 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= 4.50D-11 DEPred=-7.64D-12 R=-5.90D+00 Trust test=-5.90D+00 RLast= 6.20D-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= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-3.01600260D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976486D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 -0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 -0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 -0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 -0.00000 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D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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=-9.162681D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983396 6.705351 2 9 0 -2.015820 10.796384 2.824369 3 9 0 2.461926 9.478505 0.052754 4 8 0 1.049064 8.394231 4.505523 5 7 0 1.083579 11.158344 5.096595 6 7 0 2.107081 10.873411 5.928108 7 7 0 2.704412 12.485615 4.456992 8 7 0 -0.529294 7.361544 6.476197 9 7 0 3.815241 4.266419 11.913516 10 6 0 3.051366 11.696201 5.506304 11 6 0 1.457769 12.111903 4.225240 12 6 0 -0.144641 10.403712 5.144058 13 6 0 -0.084434 9.167515 4.203926 14 6 0 -1.387740 8.321465 4.371864 15 6 0 -1.376294 7.099203 3.446652 16 6 0 -1.519538 7.873709 5.799365 17 6 0 -2.201483 7.296358 8.061294 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016497 4.738408 11.211702 20 6 0 0.111992 6.451372 8.664039 21 6 0 -0.089769 6.418189 10.052230 22 6 0 0.857433 5.854174 10.892030 23 6 0 2.034937 5.317646 10.349718 24 6 0 2.252402 5.352659 8.964997 25 6 0 1.295645 5.915970 8.134337 26 6 0 0.061841 9.644871 2.768036 27 6 0 1.202560 9.324517 2.032186 28 6 0 1.349023 9.801981 0.737678 29 6 0 0.392159 10.601099 0.127939 30 6 0 -0.751289 10.927087 0.851525 31 6 0 -0.895471 10.448475 2.144774 32 1 0 4.023670 11.731614 5.978886 33 1 0 0.798716 12.498512 3.461028 34 1 0 0.851651 7.943407 5.351502 35 1 0 -2.242822 8.955942 4.124738 36 1 0 -2.739595 7.103873 8.978928 37 1 0 -0.985768 6.852627 10.484253 38 1 0 0.697630 5.833821 11.965117 39 1 0 3.164653 4.936622 8.549744 40 1 0 1.455230 5.938307 7.061678 41 1 0 1.971929 8.707473 2.479593 42 1 0 0.541109 10.957483 -0.885610 43 1 0 -1.532112 11.548535 0.425907 44 1 0 -0.974366 11.057402 4.872957 45 1 0 -0.277737 10.078344 6.177004 46 1 0 -0.497666 6.482881 3.650290 47 1 0 -2.273073 6.493704 3.600655 48 1 0 -1.346254 7.412242 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892334 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622497 4.241477 4.795725 0.000000 5 N 5.413709 3.860090 5.491997 2.826814 0.000000 6 N 5.915558 5.161147 6.049088 3.047866 1.349132 7 N 7.603646 5.272527 5.338429 4.413836 2.190396 8 N 2.553814 5.229124 7.395238 2.727859 4.349754 9 N 9.344982 12.619600 13.025935 8.920142 10.071297 10 C 7.196433 5.803346 5.916657 3.989208 2.080706 11 C 6.559587 3.969742 5.035152 3.750558 1.344824 12 C 4.052608 3.006071 5.794099 2.422947 1.442306 13 C 4.016747 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985708 5.900286 2.441551 3.831519 15 C 3.744747 3.803338 5.649031 2.946297 5.024929 16 C 1.735412 4.199872 7.172933 2.922787 4.249580 17 C 1.715008 6.301590 9.520812 4.941143 5.873331 18 C 2.541795 6.309950 8.755334 4.027015 5.291366 19 C 8.184294 11.505244 12.136647 7.887248 9.074486 20 C 3.980050 7.583433 9.425496 4.684663 5.985502 21 C 4.700578 8.667194 10.764117 5.997303 6.957309 22 C 6.075185 9.887779 11.541234 6.875761 7.859544 23 C 6.759742 10.151654 11.114070 6.677720 7.912910 24 C 6.290349 9.249820 9.823167 5.530470 7.073660 25 C 4.973047 7.935994 8.908640 4.401236 6.062618 26 C 5.254618 2.376096 3.627787 2.357450 2.959178 27 C 6.423533 3.626557 2.351142 2.646958 3.573189 28 C 7.602387 4.082313 1.346221 4.033409 4.572782 29 C 7.848042 3.620391 2.355802 4.946214 5.047388 30 C 6.926010 2.346963 3.614024 4.796700 4.630425 31 C 5.593398 1.355755 4.073021 3.684327 3.624058 32 H 7.990450 6.877577 6.529517 4.707144 3.122693 33 H 6.731187 3.350252 4.847994 4.242495 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233355 35 H 2.858691 2.264888 6.244100 3.361105 4.106096 36 H 2.451175 7.213673 10.600532 6.002526 6.791753 37 H 4.426989 8.676868 11.295929 6.500946 7.200574 38 H 6.776864 10.749098 12.581767 7.894603 8.699201 39 H 7.115726 9.692989 9.660300 5.725951 7.413835 40 H 4.911151 7.321468 7.916531 3.567978 5.590033 41 H 6.561848 4.514926 2.593094 2.248153 3.693864 42 H 8.886862 4.508634 2.599507 5.991042 6.010107 43 H 7.367732 2.559750 4.514045 5.766746 5.367439 44 H 4.110066 2.312892 6.126613 3.364782 2.072521 45 H 3.472007 3.844045 6.735874 2.718545 2.046183 46 H 4.221932 4.646853 5.538522 2.603278 5.143160 47 H 3.518578 4.379709 6.626979 3.932859 5.938334 48 H 4.645939 3.475777 4.927485 3.337078 5.216348 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425391 6.386716 0.000000 9 N 9.077184 11.152976 7.617035 0.000000 10 C 1.321581 1.358163 5.705355 9.840606 0.000000 11 C 2.203459 1.321926 5.619710 11.234718 2.086501 12 C 2.430145 3.594924 3.343253 9.958543 3.466441 13 C 3.268887 4.341829 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704049 6.832743 3.156640 10.327849 6.706618 16 C 4.708200 6.396357 1.304223 8.880048 5.965776 17 C 5.992455 7.999199 2.304994 7.760226 7.312935 18 C 5.202799 7.317350 1.376159 6.856218 6.506630 19 C 8.147494 10.283127 6.471358 1.163318 8.997981 20 C 5.569572 7.799485 2.454855 5.389542 6.791129 21 C 6.456279 8.713655 3.724395 4.831521 7.641308 22 C 7.169022 9.423218 4.867726 3.508992 8.243098 23 C 7.100871 9.303343 5.075132 2.592301 8.073274 24 C 6.302581 8.450177 4.238818 3.509436 7.269211 25 C 5.486538 7.659485 2.858236 4.832346 6.587881 26 C 3.959593 4.231498 4.394711 11.254135 4.543493 27 C 4.288991 4.257673 5.157695 11.403996 4.594830 28 C 5.353801 4.782496 6.512635 12.713144 5.406093 29 C 6.054509 5.257244 7.186388 13.811064 6.098971 30 C 5.826222 5.231661 6.663281 13.696180 6.059595 31 C 4.848660 4.738718 5.331459 12.483466 5.332375 32 H 2.100572 2.150609 6.330427 9.538994 1.081648 33 H 3.230984 2.150299 6.102729 12.178314 3.146631 34 H 3.239367 4.986433 1.873636 8.084747 4.352720 35 H 5.084337 6.086386 3.317777 10.925054 6.119327 36 H 6.856179 8.890909 3.348953 7.721970 8.166016 37 H 6.818421 9.037469 4.065941 5.637459 8.033594 38 H 7.989336 10.229637 5.828166 3.489829 9.034591 39 H 6.575478 8.599403 4.881095 3.491045 7.413992 40 H 5.105404 7.156262 2.511320 5.648468 6.174155 41 H 4.074532 4.326776 4.903110 10.588657 4.388468 42 H 6.991859 5.963091 8.262732 14.809048 6.906784 43 H 6.631269 5.922491 7.425802 14.614669 6.844012 44 H 3.262286 3.968151 4.053127 10.891614 4.125010 45 H 2.526150 4.200786 2.744777 9.134468 3.761678 46 H 5.590163 6.851050 2.959527 9.580959 6.574126 47 H 6.616995 7.836559 3.473133 10.541918 7.684213 48 H 6.029466 6.810228 4.157805 11.271593 6.880551 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323893 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810790 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953079 2.505770 1.501871 2.481056 17 C 7.162047 4.732495 4.781466 3.914705 4.691985 18 C 6.617675 4.331326 4.226763 3.662040 4.345549 19 C 10.276610 8.882835 8.851083 8.889262 9.228540 20 C 7.318174 5.298784 5.225765 4.916219 5.464047 21 C 8.292592 6.322781 6.462313 6.129743 6.764066 22 C 9.163278 7.398758 7.523036 7.323994 7.872311 23 C 9.165385 7.597204 7.555394 7.514811 7.903338 24 C 8.293620 6.771892 6.533126 6.569727 6.831543 25 C 7.327818 5.581757 5.284439 5.209910 5.523920 26 C 3.187209 2.502790 1.520213 2.534749 3.001530 27 C 3.555860 3.558561 2.529320 3.631785 3.688255 28 C 4.184573 4.691407 3.804238 4.784256 4.697968 29 C 4.495101 5.048621 4.346950 5.135725 5.138537 30 C 4.203056 4.366668 3.844397 4.425734 4.666692 31 C 3.554303 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453659 5.157673 6.595073 7.551890 33 H 1.080665 2.847929 3.525250 4.801868 5.820946 34 H 4.360299 2.662466 1.921360 2.473356 3.050389 35 H 4.864623 2.745435 2.170178 1.093068 2.158276 36 H 8.080580 5.685855 5.840303 4.953290 5.697780 37 H 8.532649 6.468027 6.753785 6.299235 7.052739 38 H 9.994890 8.253494 8.482996 8.258004 8.858137 39 H 8.549822 7.241491 6.880637 7.045291 7.165089 40 H 6.794018 5.116317 4.578766 4.582251 4.736414 41 H 3.860283 3.802166 2.722791 3.875186 3.838272 42 H 5.319185 6.093752 5.431267 6.189513 6.109930 43 H 4.867412 5.049420 4.694513 5.099549 5.380124 44 H 2.728881 1.090528 2.193457 2.811997 4.226492 45 H 3.310095 1.091126 2.181745 2.752683 4.187712 46 H 5.986668 4.210568 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850550 6.217454 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201587 7.933836 12.642358 9.045035 31 C 4.513858 6.829840 6.574511 11.406907 7.713147 32 H 6.755945 7.922149 7.025870 8.792137 7.098748 33 H 5.677228 7.564790 7.155650 11.189759 8.006923 34 H 2.414120 4.133192 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746924 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766757 4.026796 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648540 6.840814 42 H 7.644921 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765169 8.638858 13.542564 9.826035 44 H 3.360260 5.081020 4.953751 9.799814 6.063662 45 H 2.558338 3.871795 3.485467 8.044567 4.414992 46 H 2.756293 4.798093 4.169254 8.518655 5.050778 47 H 2.703065 4.532845 4.421249 9.433380 5.597160 48 H 3.435157 5.726939 5.397136 10.189864 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968310 9.000091 8.949854 7.850094 6.650125 27 C 8.627744 9.521514 9.269801 8.058641 6.990215 28 C 10.014043 10.905857 10.628785 9.396880 8.355507 29 C 10.780564 11.773506 11.623182 10.445106 9.320361 30 C 10.267461 11.363722 11.377370 10.291980 9.074171 31 C 8.911803 10.034678 10.111073 9.076998 7.824286 32 H 7.857798 8.289049 8.012378 7.262597 6.775677 33 H 9.011308 9.968473 10.027319 9.136197 8.088054 34 H 5.030846 5.921349 5.768618 4.661698 3.471571 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940021 4.261493 5.278809 5.290273 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175344 8.952793 8.569350 7.307114 6.342395 42 H 11.859154 12.839650 12.659853 11.461982 10.360773 43 H 11.003040 12.152176 12.248666 11.208367 9.957002 44 H 7.009257 8.164454 8.485023 7.726638 6.497990 45 H 5.333802 6.431461 6.739751 6.042070 4.861279 46 H 6.415248 7.394212 7.256321 6.089860 4.862513 47 H 6.811413 7.960731 8.092708 7.110421 5.798604 48 H 7.818390 8.910807 8.889412 7.764958 6.488748 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382791 2.726834 2.397688 1.386489 32 H 5.510003 5.415645 6.192535 6.978504 7.052470 33 H 3.027621 3.504130 3.871790 3.856806 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047874 5.008923 5.062022 4.101708 36 H 7.271857 8.290300 9.587220 10.018906 9.199185 37 H 8.272492 9.073944 10.447280 11.099683 10.461628 38 H 9.975702 10.540542 11.925854 12.764758 12.310673 39 H 8.076089 8.098272 9.380652 10.521399 10.511083 40 H 5.840849 6.068448 7.411629 8.423093 8.265752 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906603 4.958912 4.029723 45 H 3.453155 4.465317 5.684100 6.108455 5.413442 46 H 3.330106 3.685638 4.786439 5.491673 5.258173 47 H 4.009356 4.749066 5.679869 6.002825 5.434006 48 H 2.665144 3.207547 3.967100 4.283929 3.886534 31 32 33 34 35 31 C 0.000000 32 H 6.367480 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980544 4.932106 0.000000 35 H 2.821926 7.100080 4.716064 3.479359 0.000000 36 H 7.828973 8.726854 8.489346 5.173015 5.219205 37 H 9.082135 8.318492 9.186190 5.559769 6.815243 38 H 10.966866 9.037779 10.804992 6.943629 8.936746 39 H 9.374901 7.315678 9.416734 4.961803 8.060794 40 H 7.074133 6.428975 7.512123 2.703597 5.604224 41 H 3.371227 5.059655 4.087985 3.175954 4.531265 42 H 3.392061 7.736201 4.618917 6.934166 6.071246 43 H 2.137743 7.857213 3.942991 6.552919 4.572526 44 H 2.796427 5.163139 2.685919 3.641471 2.566115 45 H 4.096032 4.612445 3.793744 2.552435 3.055019 46 H 4.260371 7.308491 6.156643 2.616853 3.063772 47 H 4.433687 8.528813 6.746340 3.864066 2.517577 48 H 3.080086 7.765513 5.621150 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757200 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732869 9.992841 7.244905 5.378733 42 H 11.087039 12.184210 13.835374 11.496071 9.443894 43 H 9.714278 11.113971 13.068399 11.479274 9.188706 44 H 5.967028 7.011912 8.965495 8.253133 6.074420 45 H 4.770639 5.427610 7.243588 6.627009 4.574465 46 H 5.814315 6.861341 8.425340 6.309370 3.968367 47 H 5.432842 7.012125 8.900829 7.515774 5.117362 48 H 6.732159 8.111853 9.907823 8.018685 5.635095 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955480 4.508719 0.000000 45 H 4.539948 7.164071 6.067127 1.773242 0.000000 46 H 3.523953 6.455657 6.093240 4.759034 4.400001 47 H 4.917072 6.926147 6.014927 4.912508 4.844439 48 H 3.562911 5.188884 4.586889 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970614780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426580116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2770 367. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000265 -0.000002998 -0.000001950 2 9 -0.000000477 -0.000001571 -0.000000817 3 9 0.000002074 0.000002700 0.000001347 4 8 0.000000637 0.000000653 0.000000539 5 7 -0.000001891 0.000000643 0.000000918 6 7 -0.000002418 0.000001552 0.000001377 7 7 -0.000002866 0.000002301 0.000002038 8 7 0.000000494 -0.000000861 -0.000000636 9 7 0.000000140 0.000001869 0.000001224 10 6 -0.000002667 0.000002148 0.000001931 11 6 -0.000002372 0.000001085 0.000001045 12 6 -0.000001408 -0.000000219 0.000000085 13 6 0.000000061 -0.000000199 -0.000000127 14 6 0.000000789 -0.000001226 -0.000001001 15 6 0.000002299 -0.000001203 -0.000001251 16 6 0.000000405 -0.000001597 -0.000001040 17 6 -0.000000295 -0.000002607 -0.000001531 18 6 0.000000025 -0.000001431 -0.000001016 19 6 0.000000017 0.000001327 0.000000797 20 6 0.000000019 -0.000000718 -0.000000531 21 6 -0.000000690 -0.000001154 -0.000000518 22 6 -0.000000806 -0.000000396 -0.000000123 23 6 0.000000142 0.000000610 0.000000343 24 6 0.000000796 0.000001047 0.000000502 25 6 0.000000743 0.000000401 0.000000103 26 6 0.000000470 0.000000222 -0.000000031 27 6 0.000001084 0.000001324 0.000000673 28 6 0.000001643 0.000001607 0.000000658 29 6 0.000001097 0.000000938 0.000000394 30 6 0.000000397 -0.000000138 -0.000000165 31 6 0.000000273 -0.000000567 -0.000000335 32 1 -0.000002987 0.000003040 0.000002572 33 1 -0.000002276 0.000000714 0.000000898 34 1 0.000000534 0.000000528 0.000000094 35 1 0.000000377 -0.000001948 -0.000001332 36 1 -0.000000766 -0.000003179 -0.000001904 37 1 -0.000001318 -0.000001968 -0.000000991 38 1 -0.000001261 -0.000000779 -0.000000246 39 1 0.000001366 0.000001895 0.000000938 40 1 0.000001330 0.000000674 0.000000210 41 1 0.000001464 0.000001889 0.000000904 42 1 0.000001400 0.000001229 0.000000485 43 1 0.000000185 -0.000000744 -0.000000521 44 1 -0.000001825 -0.000001004 -0.000000266 45 1 -0.000001712 -0.000000690 -0.000000131 46 1 0.000002702 -0.000000399 -0.000000785 47 1 0.000002735 -0.000001881 -0.000001744 48 1 0.000002602 -0.000000918 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003179 RMS 0.000001353 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 0.000000045 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= -2.68D-11 DEPred=-9.16D-12 R= 2.93D+00 Trust test= 2.93D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-2.95430083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976508D-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 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -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=-9.090027D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983389 6.705347 2 9 0 -2.015821 10.796391 2.824373 3 9 0 2.461906 9.478493 0.052737 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107068 10.873409 5.928141 7 7 0 2.704441 12.485587 4.457015 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815246 4.266435 11.913518 10 6 0 3.051368 11.696185 5.506344 11 6 0 1.457801 12.111881 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084435 9.167519 4.203923 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446650 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201484 7.296351 8.061289 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211703 20 6 0 0.111995 6.451376 8.664037 21 6 0 -0.089775 6.418178 10.052227 22 6 0 0.857428 5.854166 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252416 5.352685 8.964999 25 6 0 1.295658 5.915993 8.134338 26 6 0 0.061837 9.644873 2.768031 27 6 0 1.202551 9.324513 2.032176 28 6 0 1.349008 9.801974 0.737666 29 6 0 0.392144 10.601094 0.127931 30 6 0 -0.751299 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144773 32 1 0 4.023662 11.731597 5.978946 33 1 0 0.798766 12.498484 3.461010 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955947 4.124738 36 1 0 -2.739598 7.103861 8.978921 37 1 0 -0.985782 6.852600 10.484247 38 1 0 0.697618 5.833800 11.965113 39 1 0 3.164674 4.936662 8.549748 40 1 0 1.455249 5.938340 7.061680 41 1 0 1.971920 8.707467 2.479581 42 1 0 0.541090 10.957475 -0.885619 43 1 0 -1.532122 11.548537 0.425907 44 1 0 -0.974359 11.057413 4.872949 45 1 0 -0.277746 10.078347 6.176999 46 1 0 -0.497671 6.482884 3.650286 47 1 0 -2.273078 6.493710 3.600654 48 1 0 -1.346260 7.412246 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622498 4.241475 4.795728 0.000000 5 N 5.413712 3.860097 5.492014 2.826806 0.000000 6 N 5.915546 5.161155 6.049138 3.047873 1.349132 7 N 7.603649 5.272549 5.338455 4.413818 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349740 9 N 9.344982 12.619597 13.025943 8.920143 10.071278 10 C 7.196425 5.803361 5.916710 3.989205 2.080706 11 C 6.559598 3.969759 5.035151 3.750535 1.344824 12 C 4.052616 3.006065 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744741 3.803339 5.649022 2.946299 5.024929 16 C 1.735412 4.199870 7.172930 2.922786 4.249574 17 C 1.715008 6.301590 9.520812 4.941144 5.873329 18 C 2.541795 6.309949 8.755334 4.027015 5.291357 19 C 8.184294 11.505241 12.136654 7.887249 9.074467 20 C 3.980050 7.583431 9.425498 4.684663 5.985488 21 C 4.700577 8.667195 10.764125 5.997309 6.957306 22 C 6.075184 9.887780 11.541244 6.875766 7.859538 23 C 6.759742 10.151651 11.114075 6.677720 7.912892 24 C 6.290350 9.249814 9.823166 5.530465 7.073631 25 C 4.973048 7.935988 8.908637 4.401229 6.062589 26 C 5.254619 2.376095 3.627787 2.357451 2.959187 27 C 6.423532 3.626557 2.351142 2.646960 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848039 3.620392 2.355802 4.946215 5.047406 30 C 6.926009 2.346963 3.614025 4.796701 4.630441 31 C 5.593398 1.355755 4.073021 3.684327 3.624070 32 H 7.990435 6.877594 6.529588 4.707145 3.122692 33 H 6.731209 3.350273 4.847959 4.242465 2.133606 34 H 4.078723 4.769511 5.746850 0.978721 3.233342 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213674 10.600532 6.002527 6.791753 37 H 4.426988 8.676874 11.295940 6.500955 7.200582 38 H 6.776863 10.749101 12.581780 7.894611 8.699202 39 H 7.115727 9.692980 9.660295 5.725942 7.413797 40 H 4.911154 7.321458 7.916522 3.567964 5.589994 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886859 4.508634 2.599507 5.991044 6.010126 43 H 7.367732 2.559751 4.514045 5.766747 5.367455 44 H 4.110086 2.312885 6.126610 3.364782 2.072522 45 H 3.472008 3.844033 6.735882 2.718548 2.046182 46 H 4.221926 4.646855 5.538513 2.603281 5.143158 47 H 3.518569 4.379710 6.626969 3.932861 5.938333 48 H 4.645934 3.475780 4.927474 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425370 6.386695 0.000000 9 N 9.077154 11.152928 7.617035 0.000000 10 C 1.321581 1.358163 5.705330 9.840557 0.000000 11 C 2.203459 1.321926 5.619695 11.234686 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268895 4.341827 2.936434 9.933076 4.233641 14 C 4.598705 5.838929 2.467103 10.019529 5.690470 15 C 5.704054 6.832742 3.156643 10.327855 6.706622 16 C 4.708187 6.396349 1.304223 8.880048 5.965763 17 C 5.992436 7.999192 2.304994 7.760226 7.312916 18 C 5.202776 7.317331 1.376159 6.856218 6.506603 19 C 8.147464 10.283082 6.471359 1.163318 8.997933 20 C 5.569544 7.799456 2.454855 5.389543 6.791094 21 C 6.456260 8.713639 3.724396 4.831521 7.641282 22 C 7.169000 9.423194 4.867727 3.508992 8.243066 23 C 7.100840 9.303301 5.075133 2.592301 8.073228 24 C 6.302541 8.450121 4.238818 3.509437 7.269155 25 C 5.486498 7.659435 2.858236 4.832347 6.587829 26 C 3.959617 4.231511 4.394710 11.254137 4.543516 27 C 4.289029 4.257688 5.157694 11.404001 4.594866 28 C 5.353845 4.782523 6.512634 12.713150 5.406141 29 C 6.054548 5.257281 7.186387 13.811068 6.099019 30 C 5.826251 5.231696 6.663280 13.696182 6.059634 31 C 4.848681 4.738743 5.331457 12.483467 5.332403 32 H 2.100572 2.150610 6.330399 9.538932 1.081648 33 H 3.230984 2.150300 6.102717 12.178287 3.146632 34 H 3.239361 4.986409 1.873634 8.084749 4.352704 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856159 8.890904 3.348953 7.721971 8.165998 37 H 6.818411 9.037468 4.065943 5.637458 8.033580 38 H 7.989320 10.229621 5.828168 3.489828 9.034566 39 H 6.575433 8.599334 4.881095 3.491046 7.413925 40 H 5.105358 7.156200 2.511319 5.648468 6.174094 41 H 4.074571 4.326779 4.903109 10.588663 4.388501 42 H 6.991901 5.963132 8.262730 14.809052 6.906836 43 H 6.631295 5.922530 7.425801 14.614670 6.844050 44 H 3.262282 3.968155 4.053133 10.891617 4.125010 45 H 2.526142 4.200785 2.744773 9.134471 3.761672 46 H 5.590170 6.851043 2.959531 9.580966 6.574127 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029479 6.810233 4.157808 11.271599 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323886 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732502 4.781468 3.914705 4.691982 18 C 6.617666 4.331328 4.226764 3.662040 4.345549 19 C 10.276580 8.882834 8.851085 8.889264 9.228545 20 C 7.318157 5.298785 5.225766 4.916220 5.464049 21 C 8.292588 6.322790 6.462319 6.129745 6.764066 22 C 9.163268 7.398766 7.523042 7.323996 7.872313 23 C 9.165358 7.597204 7.555395 7.514812 7.903343 24 C 8.293579 6.771884 6.533121 6.569728 6.831550 25 C 7.327780 5.581748 5.284434 5.209910 5.523926 26 C 3.187210 2.502791 1.520213 2.534748 3.001528 27 C 3.555855 3.558565 2.529320 3.631781 3.688249 28 C 4.184577 4.691411 3.804238 4.784252 4.697961 29 C 4.495114 5.048623 4.346950 5.135721 5.138530 30 C 4.203075 4.366668 3.844396 4.425732 4.666689 31 C 3.554317 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595073 7.551896 33 H 1.080665 2.847930 3.525236 4.801866 5.820937 34 H 4.360275 2.662464 1.921359 2.473356 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080587 5.685863 5.840306 4.953290 5.697774 37 H 8.532660 6.468045 6.753795 6.299238 7.052737 38 H 9.994888 8.253506 8.483004 8.258007 8.858137 39 H 8.549768 7.241477 6.880629 7.045291 7.165098 40 H 6.793968 5.116299 4.578755 4.582250 4.736424 41 H 3.860269 3.802171 2.722792 3.875183 3.838266 42 H 5.319201 6.093754 5.431267 6.189509 6.109924 43 H 4.867435 5.049419 4.694512 5.099547 5.380122 44 H 2.728888 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760415 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715872 10.202887 6.705507 27 C 4.868910 7.214644 6.516518 10.420478 7.309296 28 C 6.129235 8.515844 7.875813 11.752683 8.693910 29 C 6.577103 8.976993 8.524247 12.810472 9.495459 30 C 5.864676 8.201587 7.933835 12.642360 9.045035 31 C 4.513857 6.829841 6.574511 11.406908 7.713146 32 H 6.755929 7.922122 7.025836 8.792077 7.098703 33 H 5.677229 7.564804 7.155648 11.189734 8.006913 34 H 2.414119 4.133192 3.109912 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862469 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110838 6.237091 9.648545 6.840816 42 H 7.644918 10.048518 9.604234 13.825682 10.568112 43 H 6.509879 8.765169 8.638857 13.542564 9.826034 44 H 3.360269 5.081037 4.953762 9.799818 6.063670 45 H 2.558333 3.871798 3.485468 8.044571 4.414994 46 H 2.756293 4.798088 4.169254 8.518661 5.050780 47 H 2.703064 4.532838 4.421248 9.433386 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968315 9.000096 8.949856 7.850091 6.650121 27 C 8.627751 9.521522 9.269804 8.058639 6.990211 28 C 10.014051 10.905865 10.628789 9.396878 8.355504 29 C 10.780570 11.773512 11.623185 10.445103 9.320357 30 C 10.267466 11.363727 11.377371 10.291976 9.074167 31 C 8.911807 10.034682 10.111073 9.076994 7.824281 32 H 7.857761 8.289005 8.012321 7.262530 6.775616 33 H 9.011313 9.968471 10.027298 9.136161 8.088021 34 H 5.030851 5.921354 5.768619 4.661694 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261491 5.278810 5.290275 4.290412 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175353 8.952802 8.569355 7.307112 6.342392 42 H 11.859160 12.839657 12.659856 11.461980 10.360769 43 H 11.003044 12.152180 12.248667 11.208363 9.956997 44 H 7.009274 8.164468 8.485028 7.726634 6.497987 45 H 5.333813 6.431471 6.739754 6.042065 4.861272 46 H 6.415248 7.394214 7.256326 6.089868 4.862521 47 H 6.811410 7.960729 8.092713 7.110431 5.798614 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510033 5.415692 6.192595 6.978563 7.052516 33 H 3.027603 3.504097 3.871761 3.856793 3.417809 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271859 8.290301 9.587220 10.018906 9.199185 37 H 8.272502 9.073955 10.447291 11.099693 10.461636 38 H 9.975711 10.540553 11.925866 12.764767 12.310680 39 H 8.076081 8.098265 9.380646 10.521393 10.511076 40 H 5.840839 6.068437 7.411620 8.423084 8.265744 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958906 4.029716 45 H 3.453155 4.465322 5.684105 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491668 5.258170 47 H 4.009353 4.749059 5.679861 6.002818 5.434002 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367512 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980531 4.932080 0.000000 35 H 2.821924 7.100082 4.716075 3.479358 0.000000 36 H 7.828974 8.726825 8.489364 5.173016 5.219205 37 H 9.082144 8.318466 9.186211 5.559778 6.815246 38 H 10.966872 9.037741 10.804999 6.943635 8.936748 39 H 9.374894 7.315601 9.416683 4.961796 8.060793 40 H 7.074124 6.428910 7.512075 2.703584 5.604223 41 H 3.371227 5.059700 4.087946 3.175957 4.531262 42 H 3.392060 7.736267 4.618906 6.934167 6.071241 43 H 2.137743 7.857257 3.943005 6.552919 4.572523 44 H 2.796421 5.163136 2.685932 3.641472 2.566121 45 H 4.096027 4.612437 3.793749 2.552435 3.055009 46 H 4.260371 7.308496 6.156624 2.616858 3.063773 47 H 4.433686 8.528815 6.746335 3.864069 2.517577 48 H 3.080085 7.765530 5.621139 3.718297 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304075 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992853 7.244899 5.378722 42 H 11.087038 12.184219 13.835384 11.496066 9.443885 43 H 9.714277 11.113978 13.068406 11.479267 9.188698 44 H 5.967047 7.011937 8.965513 8.253123 6.074409 45 H 4.770644 5.427628 7.243603 6.626999 4.574450 46 H 5.814310 6.861338 8.425341 6.309382 3.968379 47 H 5.432834 7.012117 8.900825 7.515788 5.117379 48 H 6.732154 8.111852 9.907824 8.018693 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955475 4.508711 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523947 6.455651 6.093238 4.759039 4.400000 47 H 4.917066 6.926138 6.014924 4.912514 4.844433 48 H 3.562904 5.188876 4.586886 4.420659 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969947554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425913233 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3051 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 2199 1151. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000176 -0.000003049 -0.000001851 2 9 -0.000000500 -0.000001541 -0.000000992 3 9 0.000002196 0.000002692 0.000001277 4 8 0.000000621 0.000000870 0.000000215 5 7 -0.000002169 0.000000734 0.000000805 6 7 -0.000002110 0.000001310 0.000001288 7 7 -0.000002707 0.000002073 0.000001855 8 7 0.000000357 -0.000000924 -0.000000725 9 7 0.000000101 0.000001868 0.000001189 10 6 -0.000002756 0.000002434 0.000002074 11 6 -0.000002409 0.000001183 0.000001373 12 6 -0.000001410 -0.000000465 0.000000014 13 6 0.000000184 -0.000000085 -0.000000128 14 6 0.000000743 -0.000001319 -0.000000937 15 6 0.000002297 -0.000001038 -0.000001086 16 6 0.000000343 -0.000001676 -0.000001181 17 6 -0.000000460 -0.000002552 -0.000001629 18 6 -0.000000007 -0.000001402 -0.000000804 19 6 -0.000000075 0.000001442 0.000000678 20 6 0.000000016 -0.000000718 -0.000000412 21 6 -0.000000718 -0.000001100 -0.000000592 22 6 -0.000000459 -0.000000568 -0.000000228 23 6 0.000000050 0.000000610 0.000000495 24 6 0.000000757 0.000001029 0.000000681 25 6 0.000000803 0.000000327 0.000000087 26 6 0.000000569 0.000000199 0.000000089 27 6 0.000001263 0.000001283 0.000000558 28 6 0.000001329 0.000001671 0.000000872 29 6 0.000001183 0.000000927 0.000000348 30 6 0.000000525 -0.000000175 -0.000000204 31 6 0.000000077 -0.000000431 -0.000000357 32 1 -0.000003007 0.000003039 0.000002502 33 1 -0.000002289 0.000000747 0.000000916 34 1 0.000000573 0.000000387 0.000000264 35 1 0.000000347 -0.000001981 -0.000001326 36 1 -0.000000663 -0.000003192 -0.000001900 37 1 -0.000001323 -0.000001924 -0.000000998 38 1 -0.000001263 -0.000000747 -0.000000276 39 1 0.000001325 0.000001889 0.000000946 40 1 0.000001305 0.000000694 0.000000146 41 1 0.000001464 0.000001874 0.000000934 42 1 0.000001377 0.000001223 0.000000540 43 1 0.000000163 -0.000000752 -0.000000510 44 1 -0.000001826 -0.000001027 -0.000000309 45 1 -0.000001698 -0.000000587 -0.000000033 46 1 0.000002724 -0.000000412 -0.000000795 47 1 0.000002729 -0.000001921 -0.000001762 48 1 0.000002608 -0.000000918 -0.000001109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003192 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000049 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= 5.78D-11 DEPred=-9.09D-12 R=-6.35D+00 Trust test=-6.35D+00 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-3.51386526D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976485D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 -0.00000 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0.00000 0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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=-1.055399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983397 6.705352 2 9 0 -2.015820 10.796383 2.824369 3 9 0 2.461927 9.478507 0.052755 4 8 0 1.049064 8.394231 4.505523 5 7 0 1.083578 11.158344 5.096595 6 7 0 2.107081 10.873411 5.928107 7 7 0 2.704410 12.485616 4.456992 8 7 0 -0.529294 7.361543 6.476197 9 7 0 3.815240 4.266419 11.913515 10 6 0 3.051365 11.696201 5.506304 11 6 0 1.457767 12.111904 4.225241 12 6 0 -0.144641 10.403711 5.144058 13 6 0 -0.084434 9.167515 4.203926 14 6 0 -1.387740 8.321464 4.371864 15 6 0 -1.376293 7.099202 3.446652 16 6 0 -1.519538 7.873709 5.799365 17 6 0 -2.201483 7.296358 8.061294 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016496 4.738408 11.211702 20 6 0 0.111992 6.451372 8.664039 21 6 0 -0.089767 6.418191 10.052231 22 6 0 0.857434 5.854176 10.892030 23 6 0 2.034937 5.317646 10.349718 24 6 0 2.252401 5.352656 8.964997 25 6 0 1.295644 5.915968 8.134337 26 6 0 0.061842 9.644871 2.768036 27 6 0 1.202561 9.324518 2.032187 28 6 0 1.349023 9.801982 0.737678 29 6 0 0.392160 10.601099 0.127939 30 6 0 -0.751289 10.927087 0.851525 31 6 0 -0.895471 10.448474 2.144774 32 1 0 4.023669 11.731614 5.978885 33 1 0 0.798713 12.498514 3.461030 34 1 0 0.851651 7.943407 5.351502 35 1 0 -2.242822 8.955941 4.124738 36 1 0 -2.739595 7.103875 8.978929 37 1 0 -0.985766 6.852631 10.484253 38 1 0 0.697632 5.833825 11.965117 39 1 0 3.164651 4.936617 8.549744 40 1 0 1.455228 5.938303 7.061678 41 1 0 1.971930 8.707474 2.479594 42 1 0 0.541110 10.957484 -0.885609 43 1 0 -1.532112 11.548534 0.425908 44 1 0 -0.974367 11.057402 4.872958 45 1 0 -0.277737 10.078343 6.177004 46 1 0 -0.497666 6.482880 3.650290 47 1 0 -2.273073 6.493704 3.600654 48 1 0 -1.346253 7.412242 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892333 0.000000 3 F 8.733682 5.428523 0.000000 4 O 4.622497 4.241477 4.795725 0.000000 5 N 5.413708 3.860090 5.491996 2.826814 0.000000 6 N 5.915557 5.161147 6.049086 3.047865 1.349132 7 N 7.603645 5.272527 5.338428 4.413837 2.190396 8 N 2.553814 5.229123 7.395238 2.727859 4.349754 9 N 9.344982 12.619599 13.025935 8.920141 10.071297 10 C 7.196432 5.803345 5.916655 3.989208 2.080706 11 C 6.559585 3.969741 5.035152 3.750559 1.344824 12 C 4.052607 3.006071 5.794098 2.422947 1.442306 13 C 4.016747 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985707 5.900287 2.441551 3.831519 15 C 3.744748 3.803338 5.649032 2.946296 5.024929 16 C 1.735412 4.199871 7.172933 2.922787 4.249580 17 C 1.715008 6.301589 9.520812 4.941142 5.873330 18 C 2.541795 6.309950 8.755334 4.027015 5.291366 19 C 8.184293 11.505243 12.136646 7.887247 9.074485 20 C 3.980050 7.583433 9.425495 4.684663 5.985501 21 C 4.700578 8.667193 10.764116 5.997303 6.957307 22 C 6.075185 9.887778 11.541233 6.875760 7.859543 23 C 6.759742 10.151654 11.114070 6.677720 7.912910 24 C 6.290349 9.249821 9.823167 5.530471 7.073662 25 C 4.973047 7.935995 8.908640 4.401236 6.062620 26 C 5.254618 2.376096 3.627787 2.357450 2.959178 27 C 6.423533 3.626557 2.351142 2.646958 3.573188 28 C 7.602387 4.082313 1.346221 4.033409 4.572781 29 C 7.848042 3.620391 2.355802 4.946214 5.047387 30 C 6.926010 2.346963 3.614024 4.796700 4.630425 31 C 5.593397 1.355755 4.073021 3.684327 3.624058 32 H 7.990449 6.877577 6.529514 4.707143 3.122693 33 H 6.731185 3.350252 4.847996 4.242497 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233356 35 H 2.858690 2.264887 6.244100 3.361105 4.106096 36 H 2.451175 7.213673 10.600532 6.002525 6.791752 37 H 4.426989 8.676867 11.295927 6.500944 7.200570 38 H 6.776864 10.749097 12.581766 7.894602 8.699199 39 H 7.115726 9.692990 9.660301 5.725952 7.413838 40 H 4.911151 7.321469 7.916533 3.567980 5.590037 41 H 6.561848 4.514926 2.593094 2.248153 3.693863 42 H 8.886862 4.508634 2.599507 5.991042 6.010106 43 H 7.367732 2.559750 4.514045 5.766746 5.367439 44 H 4.110064 2.312893 6.126612 3.364782 2.072521 45 H 3.472006 3.844045 6.735874 2.718545 2.046183 46 H 4.221933 4.646853 5.538522 2.603278 5.143160 47 H 3.518580 4.379708 6.626980 3.932859 5.938334 48 H 4.645939 3.475777 4.927486 3.337078 5.216348 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425392 6.386717 0.000000 9 N 9.077184 11.152976 7.617034 0.000000 10 C 1.321581 1.358163 5.705355 9.840607 0.000000 11 C 2.203458 1.321926 5.619711 11.234718 2.086501 12 C 2.430144 3.594924 3.343253 9.958543 3.466441 13 C 3.268886 4.341830 2.936435 9.933074 4.233636 14 C 4.598706 5.838929 2.467103 10.019526 5.690471 15 C 5.704048 6.832743 3.156639 10.327849 6.706618 16 C 4.708200 6.396357 1.304223 8.880047 5.965776 17 C 5.992454 7.999198 2.304994 7.760226 7.312934 18 C 5.202799 7.317350 1.376159 6.856217 6.506630 19 C 8.147494 10.283128 6.471358 1.163318 8.997981 20 C 5.569572 7.799485 2.454855 5.389542 6.791130 21 C 6.456277 8.713654 3.724394 4.831521 7.641306 22 C 7.169021 9.423217 4.867726 3.508992 8.243096 23 C 7.100871 9.303343 5.075132 2.592301 8.073274 24 C 6.302583 8.450179 4.238818 3.509436 7.269214 25 C 5.486540 7.659488 2.858237 4.832346 6.587884 26 C 3.959591 4.231498 4.394711 11.254135 4.543492 27 C 4.288989 4.257673 5.157695 11.403996 4.594829 28 C 5.353799 4.782495 6.512635 12.713144 5.406091 29 C 6.054507 5.257243 7.186388 13.811063 6.098969 30 C 5.826221 5.231660 6.663281 13.696179 6.059594 31 C 4.848659 4.738717 5.331459 12.483466 5.332375 32 H 2.100572 2.150609 6.330428 9.538995 1.081648 33 H 3.230984 2.150299 6.102729 12.178314 3.146632 34 H 3.239367 4.986434 1.873637 8.084746 4.352720 35 H 5.084337 6.086386 3.317777 10.925054 6.119327 36 H 6.856178 8.890907 3.348953 7.721970 8.166015 37 H 6.818419 9.037466 4.065940 5.637459 8.033591 38 H 7.989334 10.229634 5.828166 3.489829 9.034589 39 H 6.575481 8.599408 4.881095 3.491044 7.413996 40 H 5.105408 7.156267 2.511320 5.648467 6.174159 41 H 4.074530 4.326776 4.903110 10.588656 4.388467 42 H 6.991857 5.963090 8.262732 14.809047 6.906782 43 H 6.631268 5.922490 7.425802 14.614668 6.844011 44 H 3.262286 3.968151 4.053127 10.891613 4.125010 45 H 2.526151 4.200786 2.744777 9.134467 3.761679 46 H 5.590162 6.851051 2.959527 9.580958 6.574125 47 H 6.616994 7.836559 3.473133 10.541917 7.684212 48 H 6.029465 6.810228 4.157805 11.271592 6.880551 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323893 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810790 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953079 2.505770 1.501871 2.481056 17 C 7.162046 4.732494 4.781465 3.914705 4.691986 18 C 6.617675 4.331325 4.226762 3.662040 4.345549 19 C 10.276610 8.882834 8.851083 8.889261 9.228540 20 C 7.318174 5.298784 5.225765 4.916219 5.464047 21 C 8.292590 6.322779 6.462312 6.129743 6.764066 22 C 9.163277 7.398757 7.523035 7.323994 7.872312 23 C 9.165386 7.597204 7.555394 7.514811 7.903338 24 C 8.293622 6.771893 6.533126 6.569727 6.831543 25 C 7.327820 5.581759 5.284440 5.209910 5.523919 26 C 3.187210 2.502790 1.520213 2.534750 3.001530 27 C 3.555860 3.558561 2.529320 3.631785 3.688256 28 C 4.184574 4.691407 3.804238 4.784256 4.697969 29 C 4.495101 5.048620 4.346950 5.135725 5.138537 30 C 4.203056 4.366668 3.844397 4.425734 4.666692 31 C 3.554303 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453659 5.157673 6.595073 7.551889 33 H 1.080665 2.847929 3.525251 4.801868 5.820947 34 H 4.360300 2.662466 1.921360 2.473356 3.050389 35 H 4.864623 2.745435 2.170178 1.093068 2.158276 36 H 8.080579 5.685854 5.840303 4.953290 5.697780 37 H 8.532646 6.468024 6.753783 6.299235 7.052740 38 H 9.994888 8.253492 8.482995 8.258004 8.858137 39 H 8.549826 7.241493 6.880638 7.045291 7.165088 40 H 6.794022 5.116319 4.578768 4.582251 4.736413 41 H 3.860284 3.802166 2.722791 3.875186 3.838273 42 H 5.319185 6.093751 5.431267 6.189514 6.109931 43 H 4.867411 5.049420 4.694513 5.099549 5.380124 44 H 2.728880 1.090528 2.193457 2.811997 4.226492 45 H 3.310095 1.091126 2.181745 2.752683 4.187712 46 H 5.986668 4.210568 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032219 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451260 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451290 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850550 6.217454 5.715872 10.202885 6.705506 27 C 4.868912 7.214644 6.516518 10.420473 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524247 12.810468 9.495459 30 C 5.864678 8.201587 7.933836 12.642358 9.045035 31 C 4.513858 6.829840 6.574511 11.406907 7.713147 32 H 6.755946 7.922149 7.025870 8.792138 7.098748 33 H 5.677228 7.564789 7.155650 11.189759 8.006923 34 H 2.414120 4.133191 3.109912 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746924 2.727942 4.584454 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766758 4.026796 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237090 9.648539 6.840814 42 H 7.644921 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765169 8.638858 13.542563 9.826035 44 H 3.360259 5.081019 4.953750 9.799814 6.063661 45 H 2.558338 3.871794 3.485466 8.044567 4.414991 46 H 2.756293 4.798093 4.169254 8.518654 5.050778 47 H 2.703065 4.532845 4.421250 9.433379 5.597160 48 H 3.435157 5.726939 5.397136 10.189863 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968309 9.000090 8.949854 7.850095 6.650126 27 C 8.627743 9.521513 9.269800 8.058642 6.990216 28 C 10.014042 10.905856 10.628784 9.396881 8.355508 29 C 10.780563 11.773505 11.623182 10.445106 9.320362 30 C 10.267460 11.363721 11.377370 10.291980 9.074172 31 C 8.911802 10.034677 10.111073 9.076999 7.824287 32 H 7.857797 8.289048 8.012379 7.262600 6.775679 33 H 9.011307 9.968472 10.027319 9.136200 8.088056 34 H 5.030845 5.921349 5.768617 4.661699 3.471571 35 H 6.797866 8.064043 8.383722 7.524547 6.151347 36 H 2.940021 4.261493 5.278809 5.290272 4.290409 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175343 8.952793 8.569350 7.307114 6.342396 42 H 11.859153 12.839649 12.659852 11.461983 10.360774 43 H 11.003039 12.152176 12.248666 11.208367 9.957002 44 H 7.009255 8.164453 8.485023 7.726638 6.497991 45 H 5.333800 6.431459 6.739750 6.042071 4.861280 46 H 6.415248 7.394212 7.256320 6.089859 4.862513 47 H 6.811414 7.960731 8.092708 7.110420 5.798603 48 H 7.818390 8.910807 8.889411 7.764957 6.488748 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510002 5.415643 6.192532 6.978502 7.052468 33 H 3.027623 3.504132 3.871792 3.856807 3.417808 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047874 5.008923 5.062023 4.101708 36 H 7.271857 8.290300 9.587220 10.018906 9.199185 37 H 8.272490 9.073942 10.447279 11.099682 10.461626 38 H 9.975701 10.540541 11.925853 12.764756 12.310671 39 H 8.076090 8.098273 9.380653 10.521400 10.511084 40 H 5.840851 6.068449 7.411631 8.423095 8.265754 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906603 4.958912 4.029723 45 H 3.453155 4.465316 5.684100 6.108455 5.413442 46 H 3.330106 3.685639 4.786440 5.491673 5.258173 47 H 4.009356 4.749066 5.679870 6.002825 5.434006 48 H 2.665144 3.207548 3.967101 4.283930 3.886534 31 32 33 34 35 31 C 0.000000 32 H 6.367479 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980544 4.932108 0.000000 35 H 2.821926 7.100080 4.716065 3.479359 0.000000 36 H 7.828972 8.726853 8.489344 5.173015 5.219205 37 H 9.082134 8.318489 9.186186 5.559768 6.815243 38 H 10.966864 9.037777 10.804989 6.943627 8.936746 39 H 9.374902 7.315682 9.416738 4.961804 8.060794 40 H 7.074134 6.428980 7.512127 2.703599 5.604224 41 H 3.371227 5.059653 4.087987 3.175954 4.531265 42 H 3.392061 7.736199 4.618918 6.934166 6.071246 43 H 2.137743 7.857212 3.942991 6.552919 4.572526 44 H 2.796427 5.163139 2.685918 3.641471 2.566115 45 H 4.096032 4.612445 3.793743 2.552435 3.055019 46 H 4.260371 7.308490 6.156644 2.616853 3.063772 47 H 4.433688 8.528812 6.746341 3.864066 2.517577 48 H 3.080086 7.765513 5.621152 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324875 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757199 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732867 9.992840 7.244906 5.378735 42 H 11.087039 12.184208 13.835373 11.496073 9.443896 43 H 9.714277 11.113970 13.068398 11.479275 9.188708 44 H 5.967026 7.011909 8.965493 8.253134 6.074422 45 H 4.770638 5.427607 7.243586 6.627011 4.574467 46 H 5.814316 6.861342 8.425341 6.309369 3.968366 47 H 5.432843 7.012127 8.900830 7.515773 5.117361 48 H 6.732159 8.111853 9.907823 8.018684 5.635094 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955480 4.508719 0.000000 45 H 4.539948 7.164071 6.067127 1.773242 0.000000 46 H 3.523954 6.455657 6.093240 4.759034 4.400001 47 H 4.917073 6.926147 6.014928 4.912508 4.844439 48 H 3.562912 5.188884 4.586889 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327420 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8971193321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8427158640 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000012 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 3.00D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3100 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2960 2759. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000272 -0.000002997 -0.000001955 2 9 -0.000000483 -0.000001567 -0.000000812 3 9 0.000002066 0.000002701 0.000001351 4 8 0.000000635 0.000000646 0.000000542 5 7 -0.000001842 0.000000661 0.000000911 6 7 -0.000002434 0.000001557 0.000001391 7 7 -0.000002897 0.000002315 0.000002024 8 7 0.000000495 -0.000000866 -0.000000612 9 7 0.000000132 0.000001876 0.000001217 10 6 -0.000002664 0.000002118 0.000001945 11 6 -0.000002385 0.000001083 0.000001025 12 6 -0.000001413 -0.000000215 0.000000091 13 6 0.000000064 -0.000000211 -0.000000126 14 6 0.000000791 -0.000001230 -0.000001002 15 6 0.000002304 -0.000001204 -0.000001256 16 6 0.000000416 -0.000001588 -0.000001036 17 6 -0.000000281 -0.000002611 -0.000001522 18 6 0.000000032 -0.000001432 -0.000001026 19 6 0.000000107 0.000001270 0.000000877 20 6 0.000000008 -0.000000716 -0.000000539 21 6 -0.000000706 -0.000001145 -0.000000523 22 6 -0.000000881 -0.000000360 -0.000000107 23 6 0.000000143 0.000000611 0.000000338 24 6 0.000000796 0.000001057 0.000000424 25 6 0.000000729 0.000000410 0.000000088 26 6 0.000000472 0.000000221 -0.000000027 27 6 0.000001084 0.000001326 0.000000668 28 6 0.000001645 0.000001609 0.000000651 29 6 0.000001098 0.000000936 0.000000398 30 6 0.000000397 -0.000000137 -0.000000170 31 6 0.000000277 -0.000000567 -0.000000341 32 1 -0.000002985 0.000003043 0.000002572 33 1 -0.000002262 0.000000708 0.000000907 34 1 0.000000526 0.000000537 0.000000088 35 1 0.000000376 -0.000001947 -0.000001332 36 1 -0.000000767 -0.000003179 -0.000001909 37 1 -0.000001313 -0.000001973 -0.000000993 38 1 -0.000001264 -0.000000782 -0.000000233 39 1 0.000001379 0.000001891 0.000000932 40 1 0.000001330 0.000000675 0.000000216 41 1 0.000001466 0.000001888 0.000000902 42 1 0.000001399 0.000001227 0.000000487 43 1 0.000000186 -0.000000744 -0.000000522 44 1 -0.000001826 -0.000001001 -0.000000266 45 1 -0.000001715 -0.000000695 -0.000000126 46 1 0.000002700 -0.000000398 -0.000000784 47 1 0.000002733 -0.000001880 -0.000001744 48 1 0.000002602 -0.000000919 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003179 RMS 0.000001353 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 0.000000049 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= -2.50D-11 DEPred=-1.06D-11 R= 2.37D+00 Trust test= 2.37D+00 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-3.60700284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 -0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 -0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 -0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 -0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06120 0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05364 -0.00000 0.00000 -0.00000 -0.00000 -3.05365 D13 0.09598 -0.00000 0.00000 -0.00000 -0.00000 0.09598 D14 -1.55611 -0.00000 0.00000 -0.00002 -0.00002 -1.55613 D15 2.58757 -0.00000 0.00000 -0.00002 -0.00002 2.58754 D16 0.53858 -0.00000 0.00000 -0.00003 -0.00003 0.53855 D17 1.47770 -0.00000 0.00000 -0.00002 -0.00002 1.47768 D18 -0.66181 -0.00000 0.00000 -0.00002 -0.00002 -0.66183 D19 -2.71080 -0.00000 0.00000 -0.00002 -0.00002 -2.71082 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00877 D27 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 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-0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000021 0.000004 NO Predicted change in Energy=-1.113252D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983389 6.705346 2 9 0 -2.015821 10.796391 2.824373 3 9 0 2.461905 9.478492 0.052736 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107067 10.873409 5.928142 7 7 0 2.704442 12.485586 4.457016 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815246 4.266436 11.913518 10 6 0 3.051368 11.696184 5.506346 11 6 0 1.457802 12.111880 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084435 9.167519 4.203923 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446649 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201484 7.296351 8.061288 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211703 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089775 6.418178 10.052226 22 6 0 0.857428 5.854167 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252416 5.352685 8.964999 25 6 0 1.295658 5.915993 8.134338 26 6 0 0.061837 9.644873 2.768031 27 6 0 1.202550 9.324513 2.032176 28 6 0 1.349008 9.801974 0.737666 29 6 0 0.392143 10.601094 0.127930 30 6 0 -0.751300 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144772 32 1 0 4.023662 11.731596 5.978949 33 1 0 0.798768 12.498483 3.461010 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955947 4.124738 36 1 0 -2.739598 7.103861 8.978921 37 1 0 -0.985782 6.852600 10.484247 38 1 0 0.697618 5.833801 11.965113 39 1 0 3.164674 4.936663 8.549748 40 1 0 1.455249 5.938341 7.061680 41 1 0 1.971919 8.707467 2.479581 42 1 0 0.541089 10.957475 -0.885620 43 1 0 -1.532122 11.548537 0.425907 44 1 0 -0.974359 11.057414 4.872948 45 1 0 -0.277747 10.078347 6.176999 46 1 0 -0.497671 6.482884 3.650286 47 1 0 -2.273078 6.493710 3.600654 48 1 0 -1.346260 7.412246 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622498 4.241475 4.795728 0.000000 5 N 5.413712 3.860098 5.492014 2.826806 0.000000 6 N 5.915545 5.161155 6.049140 3.047873 1.349132 7 N 7.603649 5.272550 5.338456 4.413818 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349740 9 N 9.344982 12.619597 13.025944 8.920143 10.071277 10 C 7.196424 5.803362 5.916712 3.989204 2.080706 11 C 6.559598 3.969760 5.035152 3.750534 1.344824 12 C 4.052616 3.006065 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744741 3.803340 5.649022 2.946299 5.024929 16 C 1.735412 4.199870 7.172930 2.922786 4.249574 17 C 1.715008 6.301590 9.520811 4.941144 5.873329 18 C 2.541795 6.309948 8.755334 4.027015 5.291356 19 C 8.184294 11.505241 12.136654 7.887249 9.074466 20 C 3.980050 7.583431 9.425498 4.684663 5.985487 21 C 4.700577 8.667195 10.764125 5.997309 6.957305 22 C 6.075184 9.887780 11.541244 6.875766 7.859537 23 C 6.759742 10.151651 11.114075 6.677721 7.912891 24 C 6.290350 9.249814 9.823166 5.530465 7.073630 25 C 4.973048 7.935988 8.908637 4.401229 6.062588 26 C 5.254619 2.376095 3.627787 2.357451 2.959187 27 C 6.423532 3.626557 2.351142 2.646961 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572800 29 C 7.848039 3.620392 2.355802 4.946215 5.047406 30 C 6.926009 2.346963 3.614025 4.796701 4.630442 31 C 5.593398 1.355755 4.073021 3.684327 3.624070 32 H 7.990434 6.877595 6.529591 4.707145 3.122692 33 H 6.731209 3.350274 4.847958 4.242463 2.133606 34 H 4.078723 4.769511 5.746850 0.978721 3.233341 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213674 10.600532 6.002527 6.791753 37 H 4.426988 8.676874 11.295940 6.500955 7.200581 38 H 6.776863 10.749101 12.581780 7.894611 8.699201 39 H 7.115727 9.692980 9.660295 5.725942 7.413796 40 H 4.911154 7.321458 7.916522 3.567964 5.589993 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886859 4.508634 2.599507 5.991044 6.010127 43 H 7.367731 2.559751 4.514045 5.766747 5.367456 44 H 4.110086 2.312885 6.126610 3.364782 2.072522 45 H 3.472008 3.844033 6.735882 2.718548 2.046182 46 H 4.221926 4.646855 5.538513 2.603281 5.143157 47 H 3.518569 4.379710 6.626969 3.932861 5.938333 48 H 4.645934 3.475780 4.927474 3.337081 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425369 6.386694 0.000000 9 N 9.077152 11.152925 7.617035 0.000000 10 C 1.321581 1.358163 5.705329 9.840555 0.000000 11 C 2.203459 1.321926 5.619694 11.234685 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268895 4.341827 2.936434 9.933076 4.233642 14 C 4.598705 5.838929 2.467103 10.019529 5.690470 15 C 5.704055 6.832742 3.156643 10.327855 6.706622 16 C 4.708186 6.396348 1.304223 8.880048 5.965762 17 C 5.992434 7.999191 2.304994 7.760226 7.312915 18 C 5.202774 7.317330 1.376159 6.856218 6.506602 19 C 8.147462 10.283080 6.471359 1.163318 8.997931 20 C 5.569542 7.799455 2.454855 5.389543 6.791092 21 C 6.456258 8.713637 3.724396 4.831521 7.641280 22 C 7.168999 9.423192 4.867727 3.508992 8.243064 23 C 7.100838 9.303299 5.075133 2.592301 8.073226 24 C 6.302540 8.450119 4.238818 3.509436 7.269153 25 C 5.486497 7.659433 2.858236 4.832346 6.587827 26 C 3.959618 4.231511 4.394710 11.254137 4.543517 27 C 4.289030 4.257688 5.157694 11.404002 4.594868 28 C 5.353847 4.782525 6.512634 12.713151 5.406143 29 C 6.054550 5.257282 7.186386 13.811068 6.099021 30 C 5.826253 5.231698 6.663279 13.696182 6.059636 31 C 4.848682 4.738744 5.331457 12.483467 5.332404 32 H 2.100572 2.150610 6.330398 9.538929 1.081648 33 H 3.230984 2.150300 6.102717 12.178285 3.146632 34 H 3.239361 4.986408 1.873634 8.084749 4.352703 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856158 8.890903 3.348953 7.721971 8.165996 37 H 6.818409 9.037466 4.065943 5.637458 8.033579 38 H 7.989318 10.229619 5.828168 3.489828 9.034564 39 H 6.575432 8.599332 4.881095 3.491046 7.413924 40 H 5.105357 7.156199 2.511319 5.648467 6.174093 41 H 4.074573 4.326780 4.903109 10.588664 4.388502 42 H 6.991903 5.963134 8.262730 14.809053 6.906839 43 H 6.631296 5.922531 7.425801 14.614670 6.844052 44 H 3.262282 3.968155 4.053133 10.891617 4.125010 45 H 2.526141 4.200784 2.744772 9.134471 3.761672 46 H 5.590170 6.851042 2.959531 9.580966 6.574127 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029479 6.810233 4.157808 11.271599 6.880564 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732502 4.781468 3.914705 4.691982 18 C 6.617665 4.331328 4.226764 3.662040 4.345549 19 C 10.276579 8.882834 8.851084 8.889264 9.228545 20 C 7.318156 5.298785 5.225766 4.916220 5.464049 21 C 8.292587 6.322790 6.462319 6.129745 6.764066 22 C 9.163267 7.398766 7.523042 7.323996 7.872313 23 C 9.165357 7.597204 7.555395 7.514812 7.903343 24 C 8.293578 6.771884 6.533122 6.569728 6.831550 25 C 7.327779 5.581748 5.284434 5.209910 5.523926 26 C 3.187210 2.502791 1.520213 2.534748 3.001528 27 C 3.555855 3.558565 2.529320 3.631781 3.688249 28 C 4.184577 4.691411 3.804238 4.784252 4.697961 29 C 4.495115 5.048623 4.346950 5.135721 5.138530 30 C 4.203076 4.366668 3.844396 4.425732 4.666688 31 C 3.554318 3.092159 2.557096 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551897 33 H 1.080665 2.847930 3.525236 4.801866 5.820936 34 H 4.360274 2.662464 1.921359 2.473355 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080587 5.685863 5.840306 4.953290 5.697774 37 H 8.532660 6.468045 6.753795 6.299238 7.052737 38 H 9.994887 8.253506 8.483004 8.258007 8.858137 39 H 8.549767 7.241477 6.880629 7.045291 7.165098 40 H 6.793967 5.116299 4.578755 4.582250 4.736424 41 H 3.860269 3.802171 2.722792 3.875183 3.838266 42 H 5.319202 6.093754 5.431267 6.189509 6.109923 43 H 4.867437 5.049419 4.694512 5.099547 5.380122 44 H 2.728888 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217455 5.715872 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420478 7.309296 28 C 6.129235 8.515844 7.875813 11.752683 8.693910 29 C 6.577102 8.976993 8.524247 12.810472 9.495459 30 C 5.864675 8.201586 7.933835 12.642360 9.045035 31 C 4.513856 6.829841 6.574511 11.406908 7.713146 32 H 6.755929 7.922120 7.025834 8.792074 7.098701 33 H 5.677229 7.564804 7.155648 11.189733 8.006912 34 H 2.414118 4.133192 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862469 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110838 6.237091 9.648546 6.840816 42 H 7.644917 10.048518 9.604234 13.825683 10.568112 43 H 6.509879 8.765169 8.638857 13.542564 9.826034 44 H 3.360270 5.081037 4.953762 9.799818 6.063670 45 H 2.558332 3.871798 3.485468 8.044571 4.414994 46 H 2.756293 4.798088 4.169254 8.518661 5.050780 47 H 2.703064 4.532838 4.421248 9.433385 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968316 9.000096 8.949856 7.850091 6.650121 27 C 8.627752 9.521522 9.269804 8.058639 6.990211 28 C 10.014051 10.905865 10.628789 9.396879 8.355504 29 C 10.780570 11.773512 11.623185 10.445103 9.320357 30 C 10.267466 11.363727 11.377371 10.291976 9.074167 31 C 8.911807 10.034682 10.111073 9.076994 7.824281 32 H 7.857758 8.289002 8.012318 7.262528 6.775614 33 H 9.011313 9.968470 10.027297 9.136159 8.088020 34 H 5.030851 5.921354 5.768619 4.661695 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261491 5.278810 5.290275 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175353 8.952803 8.569355 7.307112 6.342392 42 H 11.859160 12.839657 12.659856 11.461980 10.360769 43 H 11.003044 12.152180 12.248667 11.208363 9.956997 44 H 7.009274 8.164468 8.485028 7.726635 6.497987 45 H 5.333813 6.431471 6.739754 6.042065 4.861272 46 H 6.415248 7.394214 7.256326 6.089869 4.862521 47 H 6.811410 7.960729 8.092713 7.110431 5.798614 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510034 5.415694 6.192598 6.978566 7.052518 33 H 3.027603 3.504096 3.871760 3.856792 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271858 8.290301 9.587220 10.018905 9.199185 37 H 8.272502 9.073955 10.447291 11.099693 10.461636 38 H 9.975711 10.540553 11.925866 12.764767 12.310680 39 H 8.076081 8.098265 9.380646 10.521393 10.511076 40 H 5.840839 6.068437 7.411620 8.423084 8.265744 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958906 4.029716 45 H 3.453155 4.465322 5.684106 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491668 5.258170 47 H 4.009353 4.749059 5.679861 6.002817 5.434001 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367513 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980530 4.932079 0.000000 35 H 2.821924 7.100082 4.716076 3.479358 0.000000 36 H 7.828974 8.726823 8.489365 5.173016 5.219205 37 H 9.082143 8.318464 9.186211 5.559778 6.815246 38 H 10.966872 9.037738 10.804998 6.943635 8.936748 39 H 9.374894 7.315599 9.416681 4.961796 8.060793 40 H 7.074124 6.428908 7.512074 2.703584 5.604223 41 H 3.371227 5.059702 4.087944 3.175957 4.531262 42 H 3.392060 7.736270 4.618906 6.934167 6.071241 43 H 2.137743 7.857260 3.943006 6.552919 4.572523 44 H 2.796421 5.163136 2.685932 3.641472 2.566122 45 H 4.096027 4.612437 3.793749 2.552435 3.055009 46 H 4.260371 7.308496 6.156624 2.616858 3.063773 47 H 4.433686 8.528815 6.746335 3.864069 2.517577 48 H 3.080085 7.765531 5.621139 3.718297 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304075 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992854 7.244899 5.378722 42 H 11.087038 12.184219 13.835384 11.496066 9.443885 43 H 9.714277 11.113978 13.068405 11.479267 9.188699 44 H 5.967047 7.011937 8.965514 8.253123 6.074410 45 H 4.770644 5.427628 7.243602 6.626999 4.574450 46 H 5.814310 6.861338 8.425341 6.309382 3.968379 47 H 5.432833 7.012117 8.900825 7.515788 5.117379 48 H 6.732154 8.111852 9.907824 8.018693 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955475 4.508711 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523947 6.455651 6.093239 4.759040 4.400000 47 H 4.917065 6.926138 6.014924 4.912514 4.844432 48 H 3.562903 5.188875 4.586887 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970063630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426029327 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000013 -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 2.89D-15 for 20. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3502 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2767. Iteration 1 A^-1*A deviation from orthogonality is 4.88D-15 for 2199 1151. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000159 -0.000003062 -0.000001829 2 9 -0.000000514 -0.000001539 -0.000000985 3 9 0.000002189 0.000002694 0.000001285 4 8 0.000000641 0.000000880 0.000000189 5 7 -0.000002281 0.000000754 0.000000740 6 7 -0.000001995 0.000001254 0.000001380 7 7 -0.000002775 0.000001985 0.000001885 8 7 0.000000395 -0.000000948 -0.000000702 9 7 0.000000026 0.000001910 0.000001123 10 6 -0.000002757 0.000002518 0.000002012 11 6 -0.000002276 0.000001278 0.000001361 12 6 -0.000001453 -0.000000523 -0.000000000 13 6 0.000000200 -0.000000096 -0.000000104 14 6 0.000000746 -0.000001324 -0.000000943 15 6 0.000002295 -0.000001029 -0.000001074 16 6 0.000000287 -0.000001656 -0.000001212 17 6 -0.000000447 -0.000002549 -0.000001654 18 6 -0.000000041 -0.000001408 -0.000000747 19 6 0.000000279 0.000001237 0.000000985 20 6 0.000000014 -0.000000716 -0.000000393 21 6 -0.000000732 -0.000001082 -0.000000677 22 6 -0.000000642 -0.000000483 -0.000000168 23 6 -0.000000093 0.000000689 0.000000393 24 6 0.000000777 0.000001042 0.000000460 25 6 0.000000738 0.000000357 0.000000086 26 6 0.000000557 0.000000203 0.000000115 27 6 0.000001315 0.000001273 0.000000517 28 6 0.000001301 0.000001689 0.000000864 29 6 0.000001189 0.000000916 0.000000365 30 6 0.000000558 -0.000000182 -0.000000229 31 6 0.000000046 -0.000000399 -0.000000383 32 1 -0.000003028 0.000003029 0.000002499 33 1 -0.000002299 0.000000735 0.000000925 34 1 0.000000568 0.000000375 0.000000286 35 1 0.000000340 -0.000001974 -0.000001328 36 1 -0.000000646 -0.000003189 -0.000001918 37 1 -0.000001302 -0.000001934 -0.000000994 38 1 -0.000001238 -0.000000762 -0.000000235 39 1 0.000001367 0.000001865 0.000000962 40 1 0.000001315 0.000000689 0.000000155 41 1 0.000001464 0.000001870 0.000000943 42 1 0.000001373 0.000001221 0.000000551 43 1 0.000000162 -0.000000755 -0.000000503 44 1 -0.000001836 -0.000001016 -0.000000321 45 1 -0.000001697 -0.000000587 -0.000000009 46 1 0.000002729 -0.000000414 -0.000000794 47 1 0.000002728 -0.000001921 -0.000001762 48 1 0.000002609 -0.000000914 -0.000001114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003189 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000054 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= 4.55D-13 DEPred=-1.11D-11 R=-4.08D-02 Trust test=-4.08D-02 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-4.15297611D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976484D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 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 0.000132 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.289338D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995617 7.983398 6.705352 2 9 0 -2.015820 10.796382 2.824368 3 9 0 2.461929 9.478508 0.052756 4 8 0 1.049064 8.394231 4.505523 5 7 0 1.083578 11.158345 5.096594 6 7 0 2.107081 10.873412 5.928105 7 7 0 2.704407 12.485619 4.456990 8 7 0 -0.529294 7.361542 6.476197 9 7 0 3.815239 4.266416 11.913515 10 6 0 3.051364 11.696204 5.506300 11 6 0 1.457764 12.111907 4.225240 12 6 0 -0.144641 10.403711 5.144059 13 6 0 -0.084433 9.167515 4.203927 14 6 0 -1.387739 8.321463 4.371864 15 6 0 -1.376292 7.099201 3.446652 16 6 0 -1.519538 7.873709 5.799365 17 6 0 -2.201483 7.296360 8.061295 18 6 0 -0.888086 7.035864 7.764226 19 6 0 3.016496 4.738405 11.211702 20 6 0 0.111992 6.451372 8.664040 21 6 0 -0.089767 6.418192 10.052231 22 6 0 0.857435 5.854177 10.892031 23 6 0 2.034936 5.317644 10.349718 24 6 0 2.252399 5.352653 8.964997 25 6 0 1.295643 5.915965 8.134337 26 6 0 0.061842 9.644871 2.768036 27 6 0 1.202562 9.324518 2.032187 28 6 0 1.349025 9.801983 0.737679 29 6 0 0.392161 10.601100 0.127940 30 6 0 -0.751288 10.927086 0.851525 31 6 0 -0.895470 10.448474 2.144774 32 1 0 4.023669 11.731617 5.978880 33 1 0 0.798708 12.498516 3.461031 34 1 0 0.851651 7.943407 5.351503 35 1 0 -2.242821 8.955941 4.124738 36 1 0 -2.739594 7.103877 8.978930 37 1 0 -0.985764 6.852634 10.484254 38 1 0 0.697634 5.833827 11.965118 39 1 0 3.164648 4.936612 8.549743 40 1 0 1.455226 5.938298 7.061678 41 1 0 1.971931 8.707475 2.479595 42 1 0 0.541111 10.957484 -0.885608 43 1 0 -1.532111 11.548534 0.425907 44 1 0 -0.974368 11.057401 4.872958 45 1 0 -0.277736 10.078343 6.177005 46 1 0 -0.497665 6.482880 3.650291 47 1 0 -2.273072 6.493703 3.600654 48 1 0 -1.346252 7.412241 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892332 0.000000 3 F 8.733682 5.428523 0.000000 4 O 4.622497 4.241477 4.795725 0.000000 5 N 5.413707 3.860089 5.491995 2.826815 0.000000 6 N 5.915558 5.161146 6.049082 3.047865 1.349132 7 N 7.603644 5.272525 5.338426 4.413839 2.190396 8 N 2.553814 5.229124 7.395239 2.727859 4.349756 9 N 9.344982 12.619600 13.025935 8.920142 10.071300 10 C 7.196433 5.803343 5.916651 3.989209 2.080706 11 C 6.559584 3.969739 5.035152 3.750561 1.344824 12 C 4.052606 3.006071 5.794098 2.422947 1.442306 13 C 4.016746 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985707 5.900287 2.441551 3.831519 15 C 3.744749 3.803338 5.649033 2.946296 5.024929 16 C 1.735412 4.199871 7.172933 2.922787 4.249580 17 C 1.715008 6.301589 9.520813 4.941142 5.873330 18 C 2.541795 6.309950 8.755334 4.027015 5.291367 19 C 8.184294 11.505244 12.136647 7.887248 9.074489 20 C 3.980050 7.583433 9.425496 4.684663 5.985503 21 C 4.700578 8.667192 10.764116 5.997302 6.957307 22 C 6.075185 9.887778 11.541233 6.875760 7.859544 23 C 6.759742 10.151654 11.114070 6.677720 7.912912 24 C 6.290349 9.249822 9.823168 5.530472 7.073666 25 C 4.973046 7.935995 8.908641 4.401237 6.062624 26 C 5.254618 2.376096 3.627787 2.357450 2.959177 27 C 6.423533 3.626557 2.351142 2.646958 3.573187 28 C 7.602387 4.082313 1.346221 4.033409 4.572780 29 C 7.848041 3.620391 2.355802 4.946214 5.047386 30 C 6.926009 2.346963 3.614024 4.796700 4.630423 31 C 5.593397 1.355755 4.073021 3.684327 3.624057 32 H 7.990450 6.877575 6.529508 4.707144 3.122693 33 H 6.731182 3.350249 4.847998 4.242499 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233357 35 H 2.858690 2.264887 6.244100 3.361105 4.106095 36 H 2.451175 7.213672 10.600533 6.002525 6.791751 37 H 4.426989 8.676866 11.295926 6.500943 7.200569 38 H 6.776865 10.749097 12.581765 7.894601 8.699199 39 H 7.115726 9.692991 9.660302 5.725953 7.413843 40 H 4.911151 7.321470 7.916535 3.567982 5.590041 41 H 6.561848 4.514926 2.593094 2.248153 3.693863 42 H 8.886862 4.508634 2.599507 5.991042 6.010104 43 H 7.367732 2.559750 4.514045 5.766746 5.367437 44 H 4.110062 2.312893 6.126613 3.364782 2.072521 45 H 3.472006 3.844046 6.735873 2.718544 2.046184 46 H 4.221933 4.646853 5.538523 2.603278 5.143160 47 H 3.518581 4.379708 6.626981 3.932859 5.938334 48 H 4.645940 3.475777 4.927486 3.337078 5.216348 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425394 6.386719 0.000000 9 N 9.077188 11.152983 7.617034 0.000000 10 C 1.321581 1.358163 5.705358 9.840613 0.000000 11 C 2.203459 1.321926 5.619713 11.234723 2.086501 12 C 2.430145 3.594924 3.343253 9.958544 3.466441 13 C 3.268885 4.341830 2.936435 9.933075 4.233636 14 C 4.598706 5.838929 2.467103 10.019526 5.690471 15 C 5.704048 6.832743 3.156639 10.327848 6.706618 16 C 4.708201 6.396358 1.304223 8.880047 5.965778 17 C 5.992456 7.999198 2.304994 7.760226 7.312936 18 C 5.202801 7.317352 1.376159 6.856218 6.506632 19 C 8.147499 10.283134 6.471358 1.163318 8.997988 20 C 5.569575 7.799489 2.454855 5.389542 6.791134 21 C 6.456279 8.713656 3.724394 4.831521 7.641309 22 C 7.169023 9.423220 4.867726 3.508992 8.243100 23 C 7.100875 9.303349 5.075132 2.592301 8.073280 24 C 6.302588 8.450186 4.238818 3.509436 7.269221 25 C 5.486545 7.659494 2.858237 4.832346 6.587890 26 C 3.959590 4.231497 4.394712 11.254135 4.543490 27 C 4.288986 4.257671 5.157695 11.403996 4.594826 28 C 5.353796 4.782493 6.512635 12.713144 5.406087 29 C 6.054504 5.257240 7.186389 13.811064 6.098965 30 C 5.826218 5.231656 6.663282 13.696180 6.059591 31 C 4.848658 4.738715 5.331459 12.483467 5.332372 32 H 2.100572 2.150609 6.330431 9.539003 1.081648 33 H 3.230984 2.150299 6.102730 12.178318 3.146631 34 H 3.239368 4.986437 1.873637 8.084747 4.352722 35 H 5.084337 6.086386 3.317777 10.925054 6.119327 36 H 6.856179 8.890907 3.348953 7.721970 8.166017 37 H 6.818419 9.037466 4.065940 5.637459 8.033592 38 H 7.989336 10.229636 5.828166 3.489829 9.034591 39 H 6.575487 8.599416 4.881095 3.491045 7.414005 40 H 5.105414 7.156274 2.511320 5.648468 6.174167 41 H 4.074527 4.326776 4.903110 10.588656 4.388465 42 H 6.991853 5.963086 8.262732 14.809047 6.906777 43 H 6.631266 5.922486 7.425803 14.614669 6.844008 44 H 3.262287 3.968151 4.053127 10.891614 4.125010 45 H 2.526151 4.200786 2.744778 9.134468 3.761679 46 H 5.590162 6.851052 2.959526 9.580957 6.574126 47 H 6.616995 7.836559 3.473133 10.541916 7.684213 48 H 6.029464 6.810228 4.157804 11.271591 6.880550 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323894 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810790 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953079 2.505770 1.501871 2.481056 17 C 7.162045 4.732493 4.781465 3.914705 4.691986 18 C 6.617676 4.331325 4.226762 3.662040 4.345549 19 C 10.276615 8.882835 8.851083 8.889262 9.228539 20 C 7.318176 5.298784 5.225765 4.916219 5.464046 21 C 8.292590 6.322778 6.462311 6.129743 6.764066 22 C 9.163278 7.398756 7.523035 7.323994 7.872311 23 C 9.165389 7.597205 7.555394 7.514811 7.903337 24 C 8.293627 6.771895 6.533127 6.569727 6.831542 25 C 7.327825 5.581760 5.284440 5.209910 5.523918 26 C 3.187210 2.502790 1.520213 2.534750 3.001530 27 C 3.555860 3.558561 2.529320 3.631785 3.688256 28 C 4.184573 4.691406 3.804238 4.784257 4.697969 29 C 4.495099 5.048620 4.346950 5.135725 5.138538 30 C 4.203054 4.366668 3.844397 4.425734 4.666693 31 C 3.554301 3.092160 2.557097 3.118723 3.625424 32 H 3.131093 4.453659 5.157672 6.595073 7.551889 33 H 1.080665 2.847929 3.525252 4.801868 5.820948 34 H 4.360302 2.662467 1.921360 2.473356 3.050388 35 H 4.864623 2.745435 2.170178 1.093068 2.158276 36 H 8.080578 5.685853 5.840302 4.953290 5.697781 37 H 8.532645 6.468023 6.753782 6.299234 7.052740 38 H 9.994888 8.253491 8.482994 8.258004 8.858137 39 H 8.549833 7.241495 6.880639 7.045291 7.165087 40 H 6.794028 5.116321 4.578769 4.582251 4.736412 41 H 3.860285 3.802165 2.722791 3.875186 3.838273 42 H 5.319183 6.093751 5.431267 6.189514 6.109932 43 H 4.867409 5.049420 4.694513 5.099549 5.380124 44 H 2.728880 1.090528 2.193457 2.811996 4.226492 45 H 3.310095 1.091126 2.181745 2.752684 4.187712 46 H 5.986669 4.210568 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233667 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716952 3.032219 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942847 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850550 6.217454 5.715872 10.202885 6.705506 27 C 4.868912 7.214644 6.516518 10.420473 7.309294 28 C 6.129238 8.515844 7.875813 11.752677 8.693908 29 C 6.577106 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201586 7.933836 12.642358 9.045035 31 C 4.513858 6.829840 6.574511 11.406907 7.713147 32 H 6.755947 7.922151 7.025873 8.792146 7.098753 33 H 5.677228 7.564787 7.155650 11.189763 8.006924 34 H 2.414120 4.133191 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824488 2.746925 2.727942 4.584455 2.163159 38 H 6.862468 5.077767 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766757 4.026795 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237091 9.648539 6.840814 42 H 7.644921 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765169 8.638858 13.542564 9.826035 44 H 3.360258 5.081017 4.953749 9.799814 6.063661 45 H 2.558338 3.871793 3.485466 8.044567 4.414992 46 H 2.756293 4.798094 4.169254 8.518653 5.050778 47 H 2.703065 4.532846 4.421250 9.433379 5.597159 48 H 3.435157 5.726939 5.397136 10.189863 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968308 9.000090 8.949854 7.850095 6.650127 27 C 8.627743 9.521513 9.269801 8.058643 6.990216 28 C 10.014042 10.905856 10.628784 9.396881 8.355509 29 C 10.780562 11.773504 11.623182 10.445107 9.320363 30 C 10.267460 11.363721 11.377370 10.291981 9.074173 31 C 8.911801 10.034677 10.111073 9.076999 7.824288 32 H 7.857800 8.289053 8.012386 7.262608 6.775687 33 H 9.011306 9.968473 10.027322 9.136204 8.088060 34 H 5.030844 5.921348 5.768617 4.661699 3.471572 35 H 6.797866 8.064042 8.383722 7.524547 6.151347 36 H 2.940021 4.261493 5.278809 5.290272 4.290409 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175343 8.952792 8.569350 7.307115 6.342397 42 H 11.859153 12.839649 12.659853 11.461983 10.360774 43 H 11.003039 12.152175 12.248666 11.208368 9.957003 44 H 7.009254 8.164452 8.485023 7.726639 6.497992 45 H 5.333799 6.431458 6.739751 6.042072 4.861282 46 H 6.415248 7.394211 7.256319 6.089858 4.862511 47 H 6.811414 7.960731 8.092707 7.110419 5.798602 48 H 7.818390 8.910807 8.889411 7.764956 6.488747 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382791 2.726834 2.397688 1.386489 32 H 5.510000 5.415640 6.192527 6.978497 7.052464 33 H 3.027624 3.504134 3.871793 3.856808 3.417806 34 H 3.192660 3.612265 4.998905 5.878782 5.632190 35 H 2.761655 4.047874 5.008923 5.062023 4.101708 36 H 7.271856 8.290300 9.587220 10.018906 9.199185 37 H 8.272489 9.073941 10.447278 11.099680 10.461625 38 H 9.975700 10.540540 11.925852 12.764756 12.310671 39 H 8.076091 8.098274 9.380654 10.521401 10.511085 40 H 5.840852 6.068451 7.411632 8.423096 8.265755 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906604 4.958912 4.029723 45 H 3.453155 4.465316 5.684100 6.108455 5.413442 46 H 3.330106 3.685639 4.786441 5.491674 5.258173 47 H 4.009356 4.749066 5.679870 6.002826 5.434007 48 H 2.665144 3.207548 3.967101 4.283931 3.886534 31 32 33 34 35 31 C 0.000000 32 H 6.367476 0.000000 33 H 2.967397 4.162700 0.000000 34 H 4.428420 4.980546 4.932110 0.000000 35 H 2.821926 7.100079 4.716063 3.479359 0.000000 36 H 7.828972 8.726856 8.489342 5.173015 5.219205 37 H 9.082133 8.318491 9.186184 5.559767 6.815243 38 H 10.966864 9.037781 10.804989 6.943627 8.936746 39 H 9.374904 7.315692 9.416744 4.961805 8.060794 40 H 7.074136 6.428989 7.512132 2.703601 5.604225 41 H 3.371227 5.059650 4.087990 3.175953 4.531266 42 H 3.392061 7.736193 4.618918 6.934166 6.071246 43 H 2.137743 7.857208 3.942989 6.552919 4.572526 44 H 2.796427 5.163139 2.685917 3.641471 2.566114 45 H 4.096032 4.612446 3.793743 2.552435 3.055020 46 H 4.260372 7.308490 6.156645 2.616852 3.063772 47 H 4.433688 8.528813 6.746340 3.864066 2.517577 48 H 3.080086 7.765512 5.621152 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324875 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304071 4.963808 4.307660 0.000000 40 H 4.757199 4.302147 4.962720 2.477870 0.000000 41 H 8.186046 8.732866 9.992839 7.244907 5.378736 42 H 11.087039 12.184207 13.835372 11.496074 9.443897 43 H 9.714277 11.113969 13.068397 11.479276 9.188709 44 H 5.967024 7.011906 8.965492 8.253136 6.074424 45 H 4.770637 5.427605 7.243584 6.627012 4.574469 46 H 5.814317 6.861342 8.425340 6.309368 3.968364 47 H 5.432844 7.012128 8.900830 7.515771 5.117359 48 H 6.732160 8.111853 9.907823 8.018682 5.635093 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955480 4.508719 0.000000 45 H 4.539947 7.164070 6.067128 1.773242 0.000000 46 H 3.523954 6.455658 6.093240 4.759034 4.400001 47 H 4.917073 6.926148 6.014928 4.912507 4.844439 48 H 3.562912 5.188885 4.586889 4.420656 4.745252 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327420 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970846107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426811391 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000013 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 3.33D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2411 606. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2770 367. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000280 -0.000002991 -0.000001964 2 9 -0.000000479 -0.000001570 -0.000000809 3 9 0.000002063 0.000002701 0.000001352 4 8 0.000000629 0.000000643 0.000000560 5 7 -0.000001833 0.000000639 0.000000926 6 7 -0.000002465 0.000001584 0.000001378 7 7 -0.000002881 0.000002334 0.000002037 8 7 0.000000497 -0.000000857 -0.000000620 9 7 0.000000148 0.000001866 0.000001233 10 6 -0.000002658 0.000002096 0.000001940 11 6 -0.000002402 0.000001066 0.000001019 12 6 -0.000001399 -0.000000188 0.000000097 13 6 0.000000057 -0.000000208 -0.000000127 14 6 0.000000788 -0.000001224 -0.000001006 15 6 0.000002301 -0.000001216 -0.000001266 16 6 0.000000421 -0.000001589 -0.000001024 17 6 -0.000000282 -0.000002613 -0.000001519 18 6 0.000000040 -0.000001430 -0.000001052 19 6 -0.000000005 0.000001334 0.000000779 20 6 0.000000018 -0.000000719 -0.000000539 21 6 -0.000000685 -0.000001160 -0.000000510 22 6 -0.000000815 -0.000000393 -0.000000118 23 6 0.000000155 0.000000607 0.000000337 24 6 0.000000797 0.000001048 0.000000507 25 6 0.000000743 0.000000404 0.000000107 26 6 0.000000469 0.000000221 -0.000000043 27 6 0.000001058 0.000001329 0.000000689 28 6 0.000001674 0.000001599 0.000000642 29 6 0.000001087 0.000000940 0.000000397 30 6 0.000000382 -0.000000133 -0.000000160 31 6 0.000000300 -0.000000583 -0.000000332 32 1 -0.000002978 0.000003042 0.000002579 33 1 -0.000002269 0.000000710 0.000000899 34 1 0.000000529 0.000000542 0.000000076 35 1 0.000000381 -0.000001949 -0.000001330 36 1 -0.000000777 -0.000003180 -0.000001900 37 1 -0.000001321 -0.000001971 -0.000000990 38 1 -0.000001263 -0.000000782 -0.000000247 39 1 0.000001367 0.000001899 0.000000937 40 1 0.000001332 0.000000674 0.000000215 41 1 0.000001464 0.000001890 0.000000901 42 1 0.000001402 0.000001229 0.000000479 43 1 0.000000186 -0.000000742 -0.000000523 44 1 -0.000001820 -0.000001005 -0.000000258 45 1 -0.000001713 -0.000000696 -0.000000142 46 1 0.000002699 -0.000000398 -0.000000784 47 1 0.000002735 -0.000001878 -0.000001743 48 1 0.000002601 -0.000000919 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003180 RMS 0.000001354 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 0.000000052 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= -1.82D-11 DEPred=-1.29D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-4.22085055D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976511D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 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0.00000 2.09360 A59 2.09711 0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 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-0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000023 0.000004 NO Predicted change in Energy=-1.343122D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983389 6.705346 2 9 0 -2.015821 10.796391 2.824373 3 9 0 2.461905 9.478492 0.052736 4 8 0 1.049063 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107067 10.873409 5.928143 7 7 0 2.704443 12.485586 4.457016 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815247 4.266436 11.913518 10 6 0 3.051368 11.696184 5.506347 11 6 0 1.457803 12.111880 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084435 9.167519 4.203922 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446649 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201484 7.296351 8.061288 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211703 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089775 6.418178 10.052226 22 6 0 0.857428 5.854167 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252416 5.352685 8.964999 25 6 0 1.295658 5.915993 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202550 9.324513 2.032176 28 6 0 1.349007 9.801974 0.737665 29 6 0 0.392143 10.601094 0.127930 30 6 0 -0.751300 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144772 32 1 0 4.023661 11.731596 5.978951 33 1 0 0.798769 12.498482 3.461009 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955947 4.124738 36 1 0 -2.739598 7.103861 8.978921 37 1 0 -0.985782 6.852600 10.484247 38 1 0 0.697618 5.833800 11.965113 39 1 0 3.164674 4.936663 8.549748 40 1 0 1.455250 5.938341 7.061680 41 1 0 1.971919 8.707467 2.479580 42 1 0 0.541089 10.957475 -0.885620 43 1 0 -1.532123 11.548537 0.425907 44 1 0 -0.974359 11.057414 4.872948 45 1 0 -0.277747 10.078347 6.176999 46 1 0 -0.497671 6.482884 3.650286 47 1 0 -2.273078 6.493710 3.600654 48 1 0 -1.346260 7.412246 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622498 4.241475 4.795728 0.000000 5 N 5.413712 3.860098 5.492015 2.826805 0.000000 6 N 5.915545 5.161155 6.049142 3.047874 1.349132 7 N 7.603649 5.272551 5.338457 4.413817 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349739 9 N 9.344982 12.619597 13.025944 8.920144 10.071277 10 C 7.196424 5.803363 5.916714 3.989204 2.080706 11 C 6.559598 3.969760 5.035151 3.750534 1.344824 12 C 4.052616 3.006065 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900281 2.441551 3.831518 15 C 3.744741 3.803340 5.649022 2.946299 5.024929 16 C 1.735412 4.199870 7.172930 2.922786 4.249574 17 C 1.715008 6.301590 9.520811 4.941144 5.873329 18 C 2.541795 6.309948 8.755334 4.027015 5.291356 19 C 8.184294 11.505241 12.136655 7.887249 9.074466 20 C 3.980050 7.583431 9.425498 4.684663 5.985487 21 C 4.700577 8.667195 10.764126 5.997309 6.957305 22 C 6.075184 9.887780 11.541244 6.875766 7.859537 23 C 6.759742 10.151651 11.114076 6.677721 7.912891 24 C 6.290350 9.249814 9.823166 5.530465 7.073630 25 C 4.973048 7.935988 8.908637 4.401229 6.062588 26 C 5.254619 2.376095 3.627787 2.357451 2.959188 27 C 6.423532 3.626557 2.351142 2.646961 3.573202 28 C 7.602385 4.082314 1.346221 4.033412 4.572800 29 C 7.848039 3.620392 2.355802 4.946216 5.047407 30 C 6.926009 2.346963 3.614025 4.796701 4.630442 31 C 5.593398 1.355755 4.073021 3.684327 3.624071 32 H 7.990433 6.877595 6.529593 4.707146 3.122692 33 H 6.731209 3.350274 4.847957 4.242462 2.133606 34 H 4.078723 4.769511 5.746850 0.978721 3.233341 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213673 10.600532 6.002527 6.791753 37 H 4.426988 8.676874 11.295941 6.500955 7.200581 38 H 6.776863 10.749101 12.581781 7.894611 8.699201 39 H 7.115727 9.692980 9.660295 5.725942 7.413796 40 H 4.911154 7.321458 7.916522 3.567964 5.589993 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886859 4.508634 2.599507 5.991044 6.010127 43 H 7.367731 2.559751 4.514045 5.766747 5.367456 44 H 4.110086 2.312884 6.126610 3.364782 2.072522 45 H 3.472007 3.844032 6.735882 2.718548 2.046182 46 H 4.221926 4.646855 5.538513 2.603281 5.143157 47 H 3.518569 4.379710 6.626968 3.932861 5.938333 48 H 4.645934 3.475780 4.927473 3.337081 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425369 6.386693 0.000000 9 N 9.077152 11.152925 7.617036 0.000000 10 C 1.321581 1.358163 5.705328 9.840554 0.000000 11 C 2.203459 1.321926 5.619694 11.234685 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268896 4.341827 2.936434 9.933076 4.233642 14 C 4.598705 5.838929 2.467103 10.019529 5.690470 15 C 5.704055 6.832742 3.156643 10.327855 6.706622 16 C 4.708186 6.396348 1.304223 8.880048 5.965762 17 C 5.992434 7.999191 2.304994 7.760226 7.312914 18 C 5.202774 7.317329 1.376159 6.856218 6.506601 19 C 8.147462 10.283079 6.471359 1.163318 8.997930 20 C 5.569542 7.799454 2.454855 5.389543 6.791091 21 C 6.456257 8.713637 3.724396 4.831521 7.641279 22 C 7.168998 9.423192 4.867727 3.508992 8.243063 23 C 7.100838 9.303298 5.075133 2.592301 8.073225 24 C 6.302540 8.450118 4.238818 3.509437 7.269152 25 C 5.486497 7.659433 2.858236 4.832347 6.587826 26 C 3.959619 4.231512 4.394710 11.254138 4.543518 27 C 4.289032 4.257689 5.157694 11.404002 4.594869 28 C 5.353848 4.782526 6.512634 12.713151 5.406144 29 C 6.054551 5.257283 7.186386 13.811069 6.099022 30 C 5.826254 5.231699 6.663279 13.696182 6.059637 31 C 4.848683 4.738744 5.331457 12.483467 5.332405 32 H 2.100572 2.150610 6.330397 9.538928 1.081648 33 H 3.230984 2.150300 6.102717 12.178285 3.146632 34 H 3.239361 4.986408 1.873634 8.084749 4.352703 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856157 8.890903 3.348953 7.721971 8.165995 37 H 6.818409 9.037466 4.065943 5.637458 8.033578 38 H 7.989318 10.229619 5.828168 3.489828 9.034563 39 H 6.575431 8.599331 4.881095 3.491046 7.413923 40 H 5.105357 7.156198 2.511319 5.648468 6.174092 41 H 4.074574 4.326780 4.903109 10.588664 4.388503 42 H 6.991904 5.963135 8.262730 14.809053 6.906840 43 H 6.631297 5.922532 7.425800 14.614670 6.844053 44 H 3.262281 3.968156 4.053133 10.891618 4.125010 45 H 2.526141 4.200784 2.744772 9.134472 3.761672 46 H 5.590171 6.851042 2.959531 9.580966 6.574127 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029480 6.810234 4.157808 11.271599 6.880564 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732502 4.781468 3.914705 4.691982 18 C 6.617665 4.331328 4.226764 3.662040 4.345549 19 C 10.276579 8.882834 8.851085 8.889264 9.228545 20 C 7.318155 5.298785 5.225766 4.916220 5.464049 21 C 8.292587 6.322791 6.462319 6.129745 6.764066 22 C 9.163267 7.398766 7.523042 7.323996 7.872313 23 C 9.165357 7.597204 7.555395 7.514812 7.903343 24 C 8.293577 6.771884 6.533122 6.569728 6.831550 25 C 7.327778 5.581748 5.284434 5.209910 5.523926 26 C 3.187210 2.502791 1.520213 2.534748 3.001528 27 C 3.555854 3.558566 2.529320 3.631781 3.688249 28 C 4.184577 4.691411 3.804238 4.784252 4.697960 29 C 4.495115 5.048623 4.346950 5.135721 5.138530 30 C 4.203076 4.366668 3.844396 4.425731 4.666688 31 C 3.554318 3.092159 2.557096 3.118721 3.625423 32 H 3.131093 4.453658 5.157682 6.595073 7.551897 33 H 1.080665 2.847931 3.525235 4.801866 5.820936 34 H 4.360273 2.662464 1.921359 2.473355 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080587 5.685863 5.840306 4.953290 5.697774 37 H 8.532660 6.468045 6.753795 6.299238 7.052737 38 H 9.994887 8.253506 8.483004 8.258007 8.858137 39 H 8.549766 7.241477 6.880629 7.045291 7.165098 40 H 6.793966 5.116299 4.578755 4.582250 4.736424 41 H 3.860268 3.802171 2.722792 3.875182 3.838265 42 H 5.319202 6.093754 5.431267 6.189509 6.109923 43 H 4.867437 5.049419 4.694512 5.099547 5.380122 44 H 2.728889 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760415 2.481901 3.717278 1.402952 26 C 3.850549 6.217455 5.715872 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420478 7.309296 28 C 6.129235 8.515843 7.875813 11.752683 8.693910 29 C 6.577102 8.976993 8.524247 12.810472 9.495459 30 C 5.864675 8.201586 7.933835 12.642360 9.045035 31 C 4.513856 6.829841 6.574511 11.406908 7.713146 32 H 6.755928 7.922119 7.025833 8.792073 7.098700 33 H 5.677229 7.564804 7.155648 11.189733 8.006912 34 H 2.414118 4.133192 3.109911 7.021435 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862469 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648546 6.840816 42 H 7.644917 10.048517 9.604234 13.825683 10.568112 43 H 6.509879 8.765169 8.638857 13.542564 9.826034 44 H 3.360270 5.081038 4.953762 9.799818 6.063670 45 H 2.558332 3.871798 3.485468 8.044571 4.414994 46 H 2.756293 4.798088 4.169254 8.518661 5.050780 47 H 2.703064 4.532838 4.421248 9.433386 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968316 9.000097 8.949856 7.850091 6.650121 27 C 8.627752 9.521522 9.269804 8.058639 6.990211 28 C 10.014051 10.905865 10.628789 9.396879 8.355504 29 C 10.780570 11.773512 11.623185 10.445103 9.320357 30 C 10.267466 11.363727 11.377371 10.291977 9.074167 31 C 8.911807 10.034682 10.111073 9.076994 7.824281 32 H 7.857757 8.289001 8.012317 7.262527 6.775613 33 H 9.011312 9.968470 10.027296 9.136159 8.088019 34 H 5.030851 5.921354 5.768619 4.661695 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261491 5.278810 5.290275 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175353 8.952803 8.569355 7.307113 6.342392 42 H 11.859160 12.839657 12.659856 11.461980 10.360769 43 H 11.003044 12.152180 12.248667 11.208363 9.956997 44 H 7.009274 8.164468 8.485028 7.726635 6.497988 45 H 5.333813 6.431471 6.739754 6.042065 4.861272 46 H 6.415248 7.394214 7.256326 6.089868 4.862521 47 H 6.811410 7.960729 8.092713 7.110431 5.798614 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510035 5.415695 6.192600 6.978568 7.052519 33 H 3.027602 3.504095 3.871759 3.856792 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101704 36 H 7.271858 8.290301 9.587220 10.018905 9.199185 37 H 8.272502 9.073955 10.447291 11.099693 10.461636 38 H 9.975711 10.540553 11.925866 12.764767 12.310680 39 H 8.076082 8.098265 9.380646 10.521393 10.511076 40 H 5.840839 6.068437 7.411620 8.423084 8.265744 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958906 4.029716 45 H 3.453155 4.465322 5.684106 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491668 5.258171 47 H 4.009353 4.749059 5.679861 6.002817 5.434001 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367514 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980530 4.932078 0.000000 35 H 2.821924 7.100082 4.716076 3.479358 0.000000 36 H 7.828973 8.726822 8.489365 5.173016 5.219205 37 H 9.082143 8.318463 9.186211 5.559778 6.815246 38 H 10.966872 9.037737 10.804998 6.943635 8.936748 39 H 9.374894 7.315598 9.416680 4.961797 8.060793 40 H 7.074124 6.428907 7.512073 2.703584 5.604223 41 H 3.371227 5.059704 4.087943 3.175957 4.531262 42 H 3.392060 7.736272 4.618905 6.934167 6.071241 43 H 2.137743 7.857261 3.943006 6.552919 4.572523 44 H 2.796421 5.163136 2.685933 3.641472 2.566122 45 H 4.096027 4.612436 3.793750 2.552435 3.055009 46 H 4.260371 7.308496 6.156623 2.616858 3.063773 47 H 4.433686 8.528815 6.746335 3.864069 2.517577 48 H 3.080085 7.765531 5.621139 3.718297 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304076 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992854 7.244899 5.378722 42 H 11.087037 12.184219 13.835385 11.496066 9.443885 43 H 9.714277 11.113978 13.068406 11.479267 9.188699 44 H 5.967047 7.011937 8.965514 8.253123 6.074410 45 H 4.770644 5.427628 7.243603 6.626999 4.574450 46 H 5.814309 6.861338 8.425341 6.309382 3.968379 47 H 5.432833 7.012117 8.900825 7.515789 5.117379 48 H 6.732154 8.111852 9.907824 8.018693 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955475 4.508711 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523947 6.455651 6.093239 4.759040 4.400000 47 H 4.917065 6.926138 6.014924 4.912514 4.844432 48 H 3.562903 5.188875 4.586887 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969926023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425891728 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000014 -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 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2255 855. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2392 71. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000203 -0.000003049 -0.000001859 2 9 -0.000000497 -0.000001537 -0.000001000 3 9 0.000002212 0.000002687 0.000001264 4 8 0.000000608 0.000000894 0.000000189 5 7 -0.000002132 0.000000850 0.000000710 6 7 -0.000002049 0.000001292 0.000001296 7 7 -0.000002807 0.000002114 0.000001684 8 7 0.000000301 -0.000000931 -0.000000672 9 7 0.000000054 0.000001891 0.000001148 10 6 -0.000002797 0.000002330 0.000002249 11 6 -0.000002427 0.000001157 0.000001418 12 6 -0.000001411 -0.000000505 0.000000013 13 6 0.000000205 -0.000000073 -0.000000139 14 6 0.000000735 -0.000001317 -0.000000937 15 6 0.000002303 -0.000001014 -0.000001067 16 6 0.000000374 -0.000001693 -0.000001186 17 6 -0.000000434 -0.000002559 -0.000001630 18 6 0.000000042 -0.000001406 -0.000000824 19 6 0.000000150 0.000001316 0.000000870 20 6 0.000000005 -0.000000716 -0.000000402 21 6 -0.000000727 -0.000001086 -0.000000675 22 6 -0.000000555 -0.000000527 -0.000000186 23 6 -0.000000053 0.000000665 0.000000446 24 6 0.000000760 0.000001046 0.000000527 25 6 0.000000743 0.000000352 0.000000094 26 6 0.000000566 0.000000204 0.000000111 27 6 0.000001273 0.000001282 0.000000551 28 6 0.000001292 0.000001676 0.000000896 29 6 0.000001198 0.000000925 0.000000332 30 6 0.000000533 -0.000000174 -0.000000209 31 6 0.000000076 -0.000000433 -0.000000347 32 1 -0.000002975 0.000003058 0.000002505 33 1 -0.000002249 0.000000729 0.000000945 34 1 0.000000585 0.000000370 0.000000284 35 1 0.000000342 -0.000001985 -0.000001326 36 1 -0.000000660 -0.000003197 -0.000001896 37 1 -0.000001318 -0.000001933 -0.000000993 38 1 -0.000001251 -0.000000762 -0.000000254 39 1 0.000001355 0.000001880 0.000000959 40 1 0.000001314 0.000000697 0.000000158 41 1 0.000001463 0.000001873 0.000000934 42 1 0.000001373 0.000001221 0.000000547 43 1 0.000000159 -0.000000751 -0.000000509 44 1 -0.000001832 -0.000001025 -0.000000317 45 1 -0.000001699 -0.000000573 -0.000000030 46 1 0.000002722 -0.000000412 -0.000000798 47 1 0.000002724 -0.000001929 -0.000001764 48 1 0.000002608 -0.000000920 -0.000001110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003197 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000048 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= 2.27D-11 DEPred=-1.34D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-2.93733223D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976483D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 -0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 -0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 -0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 -0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 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2.11957 -0.00000 0.00000 0.00000 0.00000 2.11957 A78 2.08230 0.00000 0.00000 0.00000 0.00000 2.08230 A79 2.11936 -0.00000 0.00000 0.00000 0.00000 2.11936 A80 2.08153 -0.00000 0.00000 -0.00000 -0.00000 2.08153 A81 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A82 2.05433 -0.00000 0.00000 -0.00000 -0.00000 2.05433 A83 2.14549 -0.00000 0.00000 -0.00000 -0.00000 2.14549 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D2 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D3 0.00750 -0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 -0.00000 0.00000 0.00000 0.00000 -3.10973 D5 1.28137 0.00000 0.00000 0.00000 0.00000 1.28137 D6 -0.82922 0.00000 0.00000 0.00000 0.00000 -0.82922 D7 -2.93627 -0.00000 0.00000 0.00000 0.00000 -2.93627 D8 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D9 3.06121 0.00000 0.00000 -0.00000 -0.00000 3.06120 D10 -0.01017 0.00000 0.00000 0.00000 0.00000 -0.01017 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D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.603452D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983395 6.705351 2 9 0 -2.015820 10.796385 2.824369 3 9 0 2.461923 9.478502 0.052751 4 8 0 1.049063 8.394232 4.505522 5 7 0 1.083580 11.158344 5.096596 6 7 0 2.107078 10.873412 5.928114 7 7 0 2.704416 12.485611 4.456995 8 7 0 -0.529294 7.361545 6.476197 9 7 0 3.815241 4.266420 11.913516 10 6 0 3.051366 11.696200 5.506310 11 6 0 1.457773 12.111900 4.225239 12 6 0 -0.144641 10.403713 5.144058 13 6 0 -0.084434 9.167516 4.203926 14 6 0 -1.387740 8.321466 4.371864 15 6 0 -1.376294 7.099204 3.446652 16 6 0 -1.519538 7.873710 5.799365 17 6 0 -2.201483 7.296357 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016498 4.738409 11.211702 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089770 6.418186 10.052230 22 6 0 0.857432 5.854172 10.892030 23 6 0 2.034938 5.317647 10.349718 24 6 0 2.252404 5.352663 8.964997 25 6 0 1.295647 5.915974 8.134337 26 6 0 0.061841 9.644871 2.768035 27 6 0 1.202559 9.324516 2.032185 28 6 0 1.349021 9.801979 0.737676 29 6 0 0.392157 10.601097 0.127937 30 6 0 -0.751290 10.927086 0.851524 31 6 0 -0.895471 10.448475 2.144773 32 1 0 4.023668 11.731613 5.978895 33 1 0 0.798723 12.498508 3.461025 34 1 0 0.851651 7.943409 5.351502 35 1 0 -2.242822 8.955943 4.124739 36 1 0 -2.739596 7.103872 8.978927 37 1 0 -0.985770 6.852621 10.484252 38 1 0 0.697628 5.833816 11.965116 39 1 0 3.164656 4.936628 8.549745 40 1 0 1.455233 5.938312 7.061679 41 1 0 1.971928 8.707472 2.479592 42 1 0 0.541107 10.957481 -0.885611 43 1 0 -1.532113 11.548535 0.425907 44 1 0 -0.974365 11.057405 4.872956 45 1 0 -0.277738 10.078345 6.177004 46 1 0 -0.497667 6.482882 3.650290 47 1 0 -2.273074 6.493705 3.600655 48 1 0 -1.346255 7.412243 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622497 4.241477 4.795725 0.000000 5 N 5.413710 3.860092 5.492000 2.826813 0.000000 6 N 5.915557 5.161148 6.049097 3.047867 1.349132 7 N 7.603647 5.272530 5.338433 4.413833 2.190396 8 N 2.553814 5.229124 7.395238 2.727859 4.349752 9 N 9.344982 12.619600 13.025936 8.920142 10.071295 10 C 7.196432 5.803348 5.916665 3.989208 2.080706 11 C 6.559589 3.969744 5.035152 3.750554 1.344824 12 C 4.052610 3.006070 5.794100 2.422946 1.442306 13 C 4.016748 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744746 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199872 7.172932 2.922787 4.249579 17 C 1.715008 6.301591 9.520812 4.941143 5.873331 18 C 2.541795 6.309951 8.755333 4.027015 5.291366 19 C 8.184294 11.505244 12.136647 7.887248 9.074484 20 C 3.980050 7.583434 9.425495 4.684663 5.985500 21 C 4.700578 8.667195 10.764118 5.997304 6.957309 22 C 6.075185 9.887780 11.541235 6.875762 7.859544 23 C 6.759742 10.151654 11.114070 6.677720 7.912908 24 C 6.290349 9.249820 9.823165 5.530469 7.073657 25 C 4.973047 7.935994 8.908638 4.401235 6.062614 26 C 5.254619 2.376096 3.627787 2.357450 2.959179 27 C 6.423533 3.626557 2.351142 2.646958 3.573191 28 C 7.602386 4.082313 1.346221 4.033410 4.572785 29 C 7.848042 3.620391 2.355802 4.946214 5.047391 30 C 6.926010 2.346963 3.614024 4.796700 4.630428 31 C 5.593398 1.355755 4.073021 3.684327 3.624060 32 H 7.990448 6.877580 6.529528 4.707144 3.122693 33 H 6.731190 3.350254 4.847988 4.242490 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233353 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213674 10.600532 6.002526 6.791754 37 H 4.426989 8.676871 11.295930 6.500947 7.200576 38 H 6.776864 10.749100 12.581769 7.894604 8.699203 39 H 7.115726 9.692988 9.660298 5.725949 7.413829 40 H 4.911152 7.321467 7.916529 3.567976 5.590027 41 H 6.561847 4.514926 2.593094 2.248153 3.693865 42 H 8.886862 4.508634 2.599507 5.991042 6.010110 43 H 7.367733 2.559750 4.514045 5.766746 5.367442 44 H 4.110069 2.312892 6.126613 3.364782 2.072521 45 H 3.472008 3.844043 6.735875 2.718545 2.046183 46 H 4.221931 4.646853 5.538519 2.603279 5.143160 47 H 3.518577 4.379709 6.626977 3.932860 5.938334 48 H 4.645938 3.475777 4.927483 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425389 6.386713 0.000000 9 N 9.077180 11.152970 7.617035 0.000000 10 C 1.321581 1.358163 5.705352 9.840600 0.000000 11 C 2.203459 1.321926 5.619708 11.234714 2.086501 12 C 2.430144 3.594924 3.343253 9.958544 3.466441 13 C 3.268888 4.341829 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704050 6.832742 3.156640 10.327850 6.706619 16 C 4.708198 6.396356 1.304223 8.880048 5.965774 17 C 5.992453 7.999198 2.304994 7.760226 7.312933 18 C 5.202796 7.317348 1.376159 6.856218 6.506626 19 C 8.147491 10.283122 6.471358 1.163318 8.997975 20 C 5.569568 7.799481 2.454855 5.389542 6.791125 21 C 6.456277 8.713654 3.724395 4.831521 7.641305 22 C 7.169020 9.423216 4.867726 3.508992 8.243094 23 C 7.100867 9.303338 5.075132 2.592301 8.073268 24 C 6.302576 8.450169 4.238818 3.509436 7.269203 25 C 5.486532 7.659478 2.858236 4.832346 6.587874 26 C 3.959597 4.231499 4.394711 11.254136 4.543496 27 C 4.288997 4.257675 5.157695 11.403997 4.594836 28 C 5.353808 4.782500 6.512635 12.713145 5.406101 29 C 6.054515 5.257249 7.186388 13.811064 6.098978 30 C 5.826227 5.231666 6.663281 13.696180 6.059601 31 C 4.848664 4.738721 5.331459 12.483467 5.332380 32 H 2.100572 2.150610 6.330424 9.538986 1.081648 33 H 3.230984 2.150299 6.102727 12.178311 3.146632 34 H 3.239367 4.986430 1.873636 8.084747 4.352718 35 H 5.084337 6.086387 3.317777 10.925054 6.119328 36 H 6.856176 8.890908 3.348953 7.721970 8.166014 37 H 6.818421 9.037470 4.065941 5.637459 8.033593 38 H 7.989335 10.229636 5.828166 3.489829 9.034589 39 H 6.575472 8.599393 4.881095 3.491045 7.413983 40 H 5.105397 7.156253 2.511320 5.648467 6.174146 41 H 4.074538 4.326776 4.903109 10.588657 4.388474 42 H 6.991865 5.963097 8.262732 14.809048 6.906792 43 H 6.631273 5.922496 7.425803 14.614669 6.844018 44 H 3.262285 3.968152 4.053128 10.891615 4.125010 45 H 2.526149 4.200786 2.744777 9.134469 3.761677 46 H 5.590165 6.851048 2.959528 9.580960 6.574126 47 H 6.616995 7.836559 3.473134 10.541918 7.684213 48 H 6.029469 6.810229 4.157805 11.271594 6.880554 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413363 2.953080 2.505770 1.501871 2.481056 17 C 7.162048 4.732497 4.781466 3.914705 4.691985 18 C 6.617674 4.331327 4.226763 3.662040 4.345549 19 C 10.276607 8.882835 8.851084 8.889262 9.228541 20 C 7.318172 5.298785 5.225766 4.916219 5.464047 21 C 8.292592 6.322783 6.462314 6.129744 6.764066 22 C 9.163278 7.398760 7.523037 7.323995 7.872311 23 C 9.165382 7.597205 7.555395 7.514811 7.903339 24 C 8.293614 6.771891 6.533125 6.569727 6.831544 25 C 7.327812 5.581756 5.284438 5.209910 5.523920 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555859 3.558562 2.529320 3.631784 3.688254 28 C 4.184574 4.691408 3.804238 4.784255 4.697966 29 C 4.495103 5.048621 4.346950 5.135724 5.138535 30 C 4.203059 4.366668 3.844397 4.425734 4.666691 31 C 3.554305 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157675 6.595073 7.551891 33 H 1.080665 2.847929 3.525248 4.801867 5.820944 34 H 4.360295 2.662466 1.921360 2.473356 3.050389 35 H 4.864624 2.745435 2.170178 1.093068 2.158276 36 H 8.080582 5.685857 5.840304 4.953290 5.697779 37 H 8.532652 6.468031 6.753787 6.299236 7.052739 38 H 9.994891 8.253497 8.482998 8.258005 8.858137 39 H 8.549814 7.241489 6.880635 7.045291 7.165090 40 H 6.794010 5.116314 4.578764 4.582250 4.736416 41 H 3.860281 3.802167 2.722791 3.875185 3.838271 42 H 5.319188 6.093752 5.431267 6.189513 6.109929 43 H 4.867415 5.049420 4.694513 5.099549 5.380123 44 H 2.728882 1.090528 2.193458 2.811998 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986665 4.210568 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769032 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202886 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752678 8.693908 29 C 6.577105 8.976994 8.524248 12.810469 9.495459 30 C 5.864678 8.201587 7.933836 12.642359 9.045035 31 C 4.513858 6.829841 6.574512 11.406908 7.713147 32 H 6.755943 7.922146 7.025865 8.792130 7.098742 33 H 5.677228 7.564792 7.155650 11.189756 8.006922 34 H 2.414120 4.133192 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409026 39 H 6.175169 5.882377 4.631258 2.673436 3.409732 40 H 3.766757 4.026796 2.681294 4.593474 2.152925 41 H 4.889415 7.110836 6.237090 9.648540 6.840813 42 H 7.644920 10.048519 9.604235 13.825679 10.568111 43 H 6.509881 8.765170 8.638859 13.542564 9.826035 44 H 3.360261 5.081023 4.953753 9.799815 6.063663 45 H 2.558338 3.871796 3.485468 8.044569 4.414993 46 H 2.756293 4.798092 4.169254 8.518656 5.050778 47 H 2.703064 4.532843 4.421249 9.433380 5.597159 48 H 3.435157 5.726938 5.397136 10.189864 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968311 9.000092 8.949855 7.850093 6.650124 27 C 8.627745 9.521515 9.269801 8.058640 6.990214 28 C 10.014044 10.905858 10.628785 9.396879 8.355506 29 C 10.780565 11.773507 11.623182 10.445105 9.320360 30 C 10.267462 11.363723 11.377371 10.291979 9.074171 31 C 8.911804 10.034679 10.111074 9.076997 7.824286 32 H 7.857794 8.289044 8.012371 7.262588 6.775668 33 H 9.011310 9.968474 10.027316 9.136192 8.088049 34 H 5.030846 5.921350 5.768618 4.661698 3.471570 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261493 5.278810 5.290273 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175345 8.952794 8.569350 7.307113 6.342394 42 H 11.859155 12.839651 12.659853 11.461981 10.360772 43 H 11.003042 12.152178 12.248667 11.208366 9.957001 44 H 7.009260 8.164457 8.485024 7.726637 6.497990 45 H 5.333804 6.431463 6.739752 6.042069 4.861279 46 H 6.415248 7.394212 7.256321 6.089861 4.862514 47 H 6.811412 7.960730 8.092708 7.110422 5.798605 48 H 7.818390 8.910808 8.889412 7.764959 6.488749 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510008 5.415653 6.192544 6.978513 7.052477 33 H 3.027618 3.504124 3.871785 3.856804 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062022 4.101708 36 H 7.271857 8.290300 9.587220 10.018906 9.199186 37 H 8.272494 9.073945 10.447282 11.099685 10.461630 38 H 9.975704 10.540544 11.925856 12.764760 12.310674 39 H 8.076087 8.098270 9.380650 10.521397 10.511082 40 H 5.840847 6.068445 7.411627 8.423091 8.265751 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906603 4.958912 4.029723 45 H 3.453155 4.465317 5.684101 6.108456 5.413442 46 H 3.330105 3.685637 4.786437 5.491671 5.258172 47 H 4.009355 4.749064 5.679867 6.002824 5.434005 48 H 2.665144 3.207546 3.967098 4.283928 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367485 0.000000 33 H 2.967397 4.162700 0.000000 34 H 4.428420 4.980543 4.932102 0.000000 35 H 2.821926 7.100080 4.716066 3.479359 0.000000 36 H 7.828974 8.726850 8.489349 5.173015 5.219205 37 H 9.082137 8.318489 9.186194 5.559771 6.815244 38 H 10.966867 9.037775 10.804994 6.943630 8.936747 39 H 9.374900 7.315667 9.416726 4.961802 8.060794 40 H 7.074132 6.428966 7.512115 2.703595 5.604224 41 H 3.371227 5.059663 4.087978 3.175954 4.531265 42 H 3.392061 7.736212 4.618915 6.934166 6.071245 43 H 2.137743 7.857220 3.942992 6.552919 4.572526 44 H 2.796427 5.163138 2.685921 3.641471 2.566116 45 H 4.096031 4.612443 3.793744 2.552435 3.055018 46 H 4.260371 7.308492 6.156639 2.616854 3.063772 47 H 4.433687 8.528814 6.746338 3.864067 2.517577 48 H 3.080086 7.765517 5.621148 3.718295 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324873 0.000000 38 H 4.727036 2.462672 0.000000 39 H 6.304073 4.963808 4.307660 0.000000 40 H 4.757201 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732870 9.992843 7.244903 5.378730 42 H 11.087039 12.184212 13.835376 11.496070 9.443892 43 H 9.714278 11.113973 13.068401 11.479272 9.188705 44 H 5.967031 7.011916 8.965499 8.253132 6.074418 45 H 4.770641 5.427614 7.243591 6.627008 4.574463 46 H 5.814314 6.861341 8.425340 6.309372 3.968369 47 H 5.432841 7.012124 8.900828 7.515776 5.117365 48 H 6.732158 8.111853 9.907823 8.018686 5.635096 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955480 4.508718 0.000000 45 H 4.539949 7.164071 6.067127 1.773242 0.000000 46 H 3.523951 6.455655 6.093239 4.759035 4.400001 47 H 4.917071 6.926145 6.014927 4.912509 4.844438 48 H 3.562910 5.188882 4.586888 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970199439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426164838 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000009 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 3.11D-15 for 3562. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2428 2169. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2770 367. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000236 -0.000003015 -0.000001927 2 9 -0.000000472 -0.000001578 -0.000000818 3 9 0.000002078 0.000002701 0.000001345 4 8 0.000000644 0.000000651 0.000000510 5 7 -0.000002009 0.000000547 0.000000959 6 7 -0.000002370 0.000001557 0.000001360 7 7 -0.000002768 0.000002239 0.000002129 8 7 0.000000522 -0.000000863 -0.000000659 9 7 0.000000128 0.000001875 0.000001214 10 6 -0.000002666 0.000002247 0.000001850 11 6 -0.000002306 0.000001129 0.000001075 12 6 -0.000001428 -0.000000244 0.000000073 13 6 0.000000110 -0.000000191 -0.000000103 14 6 0.000000774 -0.000001250 -0.000000993 15 6 0.000002304 -0.000001182 -0.000001233 16 6 0.000000375 -0.000001582 -0.000001063 17 6 -0.000000349 -0.000002587 -0.000001541 18 6 -0.000000018 -0.000001428 -0.000000995 19 6 0.000000026 0.000001327 0.000000799 20 6 0.000000019 -0.000000724 -0.000000491 21 6 -0.000000712 -0.000001139 -0.000000508 22 6 -0.000000777 -0.000000414 -0.000000136 23 6 0.000000140 0.000000606 0.000000365 24 6 0.000000801 0.000001045 0.000000514 25 6 0.000000779 0.000000379 0.000000082 26 6 0.000000450 0.000000230 -0.000000020 27 6 0.000001130 0.000001317 0.000000633 28 6 0.000001625 0.000001610 0.000000678 29 6 0.000001088 0.000000941 0.000000397 30 6 0.000000425 -0.000000146 -0.000000180 31 6 0.000000231 -0.000000538 -0.000000341 32 1 -0.000003030 0.000003034 0.000002547 33 1 -0.000002317 0.000000728 0.000000859 34 1 0.000000534 0.000000513 0.000000115 35 1 0.000000369 -0.000001940 -0.000001338 36 1 -0.000000740 -0.000003181 -0.000001914 37 1 -0.000001315 -0.000001963 -0.000000998 38 1 -0.000001265 -0.000000776 -0.000000244 39 1 0.000001362 0.000001896 0.000000937 40 1 0.000001323 0.000000681 0.000000196 41 1 0.000001465 0.000001887 0.000000908 42 1 0.000001399 0.000001227 0.000000490 43 1 0.000000185 -0.000000747 -0.000000516 44 1 -0.000001837 -0.000000996 -0.000000284 45 1 -0.000001716 -0.000000682 -0.000000112 46 1 0.000002706 -0.000000402 -0.000000786 47 1 0.000002736 -0.000001883 -0.000001746 48 1 0.000002603 -0.000000916 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003181 RMS 0.000001353 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 0.000000041 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= 3.64D-12 DEPred=-7.60D-12 R=-4.78D-01 Trust test=-4.78D-01 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-2.31037871D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976505D-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 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.504900D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983389 6.705347 2 9 0 -2.015821 10.796391 2.824373 3 9 0 2.461906 9.478493 0.052737 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107067 10.873409 5.928141 7 7 0 2.704442 12.485586 4.457015 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815247 4.266436 11.913518 10 6 0 3.051368 11.696184 5.506345 11 6 0 1.457801 12.111881 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084436 9.167519 4.203923 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446650 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201484 7.296351 8.061289 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211703 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089775 6.418178 10.052227 22 6 0 0.857428 5.854166 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252416 5.352685 8.964999 25 6 0 1.295658 5.915993 8.134338 26 6 0 0.061837 9.644873 2.768031 27 6 0 1.202551 9.324513 2.032177 28 6 0 1.349008 9.801974 0.737666 29 6 0 0.392144 10.601094 0.127931 30 6 0 -0.751299 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144772 32 1 0 4.023662 11.731596 5.978947 33 1 0 0.798767 12.498483 3.461010 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955947 4.124738 36 1 0 -2.739598 7.103862 8.978921 37 1 0 -0.985782 6.852600 10.484247 38 1 0 0.697618 5.833800 11.965113 39 1 0 3.164674 4.936663 8.549747 40 1 0 1.455249 5.938341 7.061680 41 1 0 1.971920 8.707467 2.479581 42 1 0 0.541090 10.957475 -0.885619 43 1 0 -1.532122 11.548537 0.425907 44 1 0 -0.974360 11.057413 4.872948 45 1 0 -0.277747 10.078348 6.176999 46 1 0 -0.497671 6.482884 3.650286 47 1 0 -2.273078 6.493710 3.600654 48 1 0 -1.346260 7.412247 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892336 0.000000 3 F 8.733679 5.428523 0.000000 4 O 4.622498 4.241475 4.795728 0.000000 5 N 5.413712 3.860097 5.492014 2.826806 0.000000 6 N 5.915546 5.161155 6.049138 3.047873 1.349132 7 N 7.603649 5.272550 5.338454 4.413818 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349740 9 N 9.344982 12.619597 13.025943 8.920143 10.071277 10 C 7.196424 5.803362 5.916710 3.989204 2.080706 11 C 6.559598 3.969760 5.035151 3.750535 1.344824 12 C 4.052616 3.006065 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744741 3.803339 5.649022 2.946299 5.024929 16 C 1.735412 4.199871 7.172930 2.922786 4.249574 17 C 1.715008 6.301590 9.520811 4.941144 5.873329 18 C 2.541795 6.309949 8.755334 4.027015 5.291357 19 C 8.184294 11.505241 12.136653 7.887248 9.074466 20 C 3.980050 7.583431 9.425497 4.684663 5.985488 21 C 4.700577 8.667195 10.764125 5.997309 6.957306 22 C 6.075184 9.887780 11.541243 6.875766 7.859538 23 C 6.759742 10.151651 11.114075 6.677720 7.912891 24 C 6.290350 9.249814 9.823165 5.530465 7.073631 25 C 4.973048 7.935988 8.908636 4.401229 6.062589 26 C 5.254619 2.376095 3.627787 2.357451 2.959187 27 C 6.423533 3.626557 2.351142 2.646960 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848040 3.620392 2.355802 4.946215 5.047406 30 C 6.926009 2.346963 3.614025 4.796701 4.630441 31 C 5.593399 1.355755 4.073021 3.684327 3.624070 32 H 7.990434 6.877594 6.529588 4.707145 3.122692 33 H 6.731209 3.350273 4.847958 4.242464 2.133606 34 H 4.078723 4.769511 5.746849 0.978721 3.233342 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213674 10.600532 6.002527 6.791753 37 H 4.426988 8.676874 11.295940 6.500955 7.200582 38 H 6.776863 10.749101 12.581780 7.894610 8.699201 39 H 7.115727 9.692980 9.660294 5.725941 7.413796 40 H 4.911154 7.321458 7.916522 3.567964 5.589994 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886860 4.508634 2.599507 5.991044 6.010126 43 H 7.367732 2.559751 4.514045 5.766747 5.367455 44 H 4.110086 2.312885 6.126610 3.364782 2.072522 45 H 3.472008 3.844033 6.735882 2.718548 2.046182 46 H 4.221926 4.646854 5.538513 2.603281 5.143157 47 H 3.518569 4.379710 6.626969 3.932861 5.938333 48 H 4.645934 3.475780 4.927474 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425370 6.386694 0.000000 9 N 9.077153 11.152926 7.617035 0.000000 10 C 1.321581 1.358163 5.705330 9.840556 0.000000 11 C 2.203459 1.321926 5.619695 11.234686 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268895 4.341827 2.936434 9.933076 4.233641 14 C 4.598705 5.838929 2.467103 10.019528 5.690470 15 C 5.704054 6.832742 3.156643 10.327855 6.706622 16 C 4.708187 6.396349 1.304223 8.880048 5.965763 17 C 5.992435 7.999192 2.304994 7.760226 7.312916 18 C 5.202775 7.317331 1.376160 6.856218 6.506602 19 C 8.147463 10.283081 6.471359 1.163318 8.997932 20 C 5.569543 7.799456 2.454855 5.389543 6.791093 21 C 6.456259 8.713638 3.724396 4.831521 7.641281 22 C 7.169000 9.423193 4.867727 3.508992 8.243065 23 C 7.100839 9.303300 5.075133 2.592301 8.073227 24 C 6.302541 8.450120 4.238818 3.509436 7.269154 25 C 5.486498 7.659434 2.858236 4.832347 6.587828 26 C 3.959617 4.231511 4.394710 11.254137 4.543516 27 C 4.289029 4.257687 5.157694 11.404001 4.594866 28 C 5.353845 4.782523 6.512634 12.713150 5.406141 29 C 6.054549 5.257281 7.186387 13.811068 6.099019 30 C 5.826252 5.231696 6.663280 13.696181 6.059635 31 C 4.848682 4.738743 5.331457 12.483467 5.332403 32 H 2.100572 2.150610 6.330399 9.538930 1.081648 33 H 3.230984 2.150299 6.102717 12.178286 3.146632 34 H 3.239361 4.986409 1.873634 8.084748 4.352703 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856158 8.890903 3.348953 7.721971 8.165997 37 H 6.818410 9.037467 4.065943 5.637458 8.033580 38 H 7.989319 10.229620 5.828168 3.489828 9.034565 39 H 6.575432 8.599333 4.881095 3.491046 7.413924 40 H 5.105357 7.156199 2.511319 5.648468 6.174093 41 H 4.074572 4.326779 4.903109 10.588663 4.388501 42 H 6.991901 5.963132 8.262730 14.809052 6.906836 43 H 6.631295 5.922530 7.425801 14.614669 6.844051 44 H 3.262282 3.968156 4.053133 10.891617 4.125010 45 H 2.526142 4.200785 2.744773 9.134472 3.761673 46 H 5.590170 6.851042 2.959531 9.580966 6.574127 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029479 6.810233 4.157808 11.271599 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732502 4.781468 3.914705 4.691982 18 C 6.617666 4.331328 4.226764 3.662040 4.345549 19 C 10.276580 8.882834 8.851084 8.889264 9.228545 20 C 7.318156 5.298785 5.225766 4.916220 5.464049 21 C 8.292587 6.322791 6.462319 6.129745 6.764066 22 C 9.163268 7.398766 7.523041 7.323996 7.872313 23 C 9.165358 7.597204 7.555395 7.514812 7.903343 24 C 8.293578 6.771884 6.533121 6.569728 6.831550 25 C 7.327779 5.581748 5.284433 5.209910 5.523926 26 C 3.187210 2.502791 1.520213 2.534748 3.001528 27 C 3.555854 3.558565 2.529320 3.631781 3.688249 28 C 4.184576 4.691411 3.804238 4.784252 4.697961 29 C 4.495114 5.048623 4.346950 5.135721 5.138530 30 C 4.203075 4.366668 3.844396 4.425732 4.666688 31 C 3.554317 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551896 33 H 1.080665 2.847931 3.525236 4.801866 5.820937 34 H 4.360275 2.662464 1.921360 2.473356 3.050392 35 H 4.864631 2.745433 2.170177 1.093068 2.158276 36 H 8.080587 5.685863 5.840306 4.953290 5.697775 37 H 8.532660 6.468045 6.753795 6.299238 7.052737 38 H 9.994888 8.253506 8.483004 8.258007 8.858137 39 H 8.549768 7.241477 6.880629 7.045291 7.165098 40 H 6.793967 5.116299 4.578755 4.582250 4.736424 41 H 3.860269 3.802171 2.722792 3.875183 3.838266 42 H 5.319201 6.093754 5.431267 6.189509 6.109924 43 H 4.867436 5.049419 4.694512 5.099547 5.380122 44 H 2.728888 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715872 10.202887 6.705507 27 C 4.868910 7.214644 6.516518 10.420478 7.309295 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577103 8.976993 8.524247 12.810471 9.495459 30 C 5.864676 8.201587 7.933835 12.642360 9.045035 31 C 4.513857 6.829841 6.574511 11.406907 7.713146 32 H 6.755929 7.922121 7.025835 8.792075 7.098702 33 H 5.677229 7.564804 7.155648 11.189734 8.006912 34 H 2.414119 4.133192 3.109911 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648545 6.840816 42 H 7.644918 10.048518 9.604234 13.825682 10.568111 43 H 6.509879 8.765169 8.638857 13.542564 9.826034 44 H 3.360270 5.081038 4.953762 9.799818 6.063670 45 H 2.558333 3.871798 3.485468 8.044571 4.414995 46 H 2.756293 4.798088 4.169254 8.518661 5.050780 47 H 2.703064 4.532838 4.421248 9.433385 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968315 9.000096 8.949855 7.850090 6.650120 27 C 8.627751 9.521521 9.269804 8.058639 6.990211 28 C 10.014051 10.905865 10.628788 9.396878 8.355504 29 C 10.780570 11.773512 11.623184 10.445103 9.320357 30 C 10.267466 11.363727 11.377371 10.291976 9.074167 31 C 8.911807 10.034682 10.111073 9.076994 7.824281 32 H 7.857760 8.289003 8.012319 7.262529 6.775615 33 H 9.011313 9.968471 10.027297 9.136160 8.088020 34 H 5.030850 5.921354 5.768618 4.661694 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261492 5.278810 5.290275 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175352 8.952802 8.569354 7.307112 6.342391 42 H 11.859160 12.839657 12.659855 11.461980 10.360769 43 H 11.003044 12.152180 12.248666 11.208363 9.956997 44 H 7.009274 8.164468 8.485028 7.726635 6.497987 45 H 5.333814 6.431471 6.739754 6.042065 4.861273 46 H 6.415248 7.394214 7.256326 6.089868 4.862521 47 H 6.811410 7.960729 8.092713 7.110431 5.798614 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510033 5.415692 6.192596 6.978564 7.052516 33 H 3.027603 3.504097 3.871761 3.856792 3.417809 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271859 8.290301 9.587220 10.018906 9.199185 37 H 8.272502 9.073955 10.447291 11.099693 10.461636 38 H 9.975710 10.540553 11.925865 12.764767 12.310680 39 H 8.076081 8.098265 9.380645 10.521392 10.511076 40 H 5.840839 6.068437 7.411619 8.423084 8.265743 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958906 4.029716 45 H 3.453155 4.465322 5.684105 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491667 5.258170 47 H 4.009353 4.749059 5.679861 6.002818 5.434002 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367512 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980530 4.932079 0.000000 35 H 2.821924 7.100081 4.716075 3.479358 0.000000 36 H 7.828974 8.726824 8.489365 5.173016 5.219205 37 H 9.082144 8.318465 9.186211 5.559777 6.815246 38 H 10.966872 9.037740 10.804999 6.943635 8.936748 39 H 9.374894 7.315600 9.416682 4.961796 8.060793 40 H 7.074124 6.428909 7.512075 2.703584 5.604223 41 H 3.371227 5.059700 4.087945 3.175956 4.531262 42 H 3.392060 7.736268 4.618906 6.934167 6.071241 43 H 2.137743 7.857258 3.943005 6.552919 4.572523 44 H 2.796421 5.163137 2.685932 3.641472 2.566121 45 H 4.096027 4.612437 3.793749 2.552436 3.055009 46 H 4.260370 7.308495 6.156624 2.616858 3.063773 47 H 4.433686 8.528814 6.746335 3.864069 2.517577 48 H 3.080085 7.765530 5.621139 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304076 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992853 7.244898 5.378721 42 H 11.087038 12.184219 13.835384 11.496065 9.443885 43 H 9.714277 11.113979 13.068406 11.479266 9.188698 44 H 5.967047 7.011937 8.965514 8.253123 6.074409 45 H 4.770644 5.427629 7.243603 6.627000 4.574450 46 H 5.814310 6.861339 8.425341 6.309381 3.968379 47 H 5.432834 7.012117 8.900825 7.515788 5.117378 48 H 6.732154 8.111852 9.907824 8.018693 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955474 4.508711 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523947 6.455651 6.093238 4.759039 4.400001 47 H 4.917066 6.926138 6.014924 4.912514 4.844433 48 H 3.562904 5.188876 4.586886 4.420659 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970159971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426125638 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000009 -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 3.77D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2770 367. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000184 -0.000003045 -0.000001866 2 9 -0.000000504 -0.000001540 -0.000000989 3 9 0.000002185 0.000002694 0.000001282 4 8 0.000000609 0.000000871 0.000000215 5 7 -0.000002098 0.000000751 0.000000798 6 7 -0.000002142 0.000001315 0.000001313 7 7 -0.000002749 0.000002076 0.000001869 8 7 0.000000369 -0.000000931 -0.000000700 9 7 0.000000102 0.000001868 0.000001191 10 6 -0.000002747 0.000002404 0.000002064 11 6 -0.000002443 0.000001196 0.000001324 12 6 -0.000001410 -0.000000444 0.000000028 13 6 0.000000189 -0.000000098 -0.000000129 14 6 0.000000741 -0.000001330 -0.000000939 15 6 0.000002300 -0.000001049 -0.000001098 16 6 0.000000343 -0.000001658 -0.000001165 17 6 -0.000000445 -0.000002555 -0.000001626 18 6 0.000000008 -0.000001401 -0.000000832 19 6 -0.000000057 0.000001427 0.000000694 20 6 0.000000017 -0.000000719 -0.000000418 21 6 -0.000000718 -0.000001101 -0.000000594 22 6 -0.000000486 -0.000000555 -0.000000221 23 6 0.000000048 0.000000615 0.000000485 24 6 0.000000755 0.000001035 0.000000656 25 6 0.000000795 0.000000332 0.000000087 26 6 0.000000569 0.000000204 0.000000082 27 6 0.000001243 0.000001288 0.000000572 28 6 0.000001356 0.000001662 0.000000857 29 6 0.000001174 0.000000929 0.000000354 30 6 0.000000516 -0.000000173 -0.000000203 31 6 0.000000100 -0.000000445 -0.000000353 32 1 -0.000002995 0.000003037 0.000002516 33 1 -0.000002281 0.000000737 0.000000926 34 1 0.000000563 0.000000396 0.000000257 35 1 0.000000351 -0.000001983 -0.000001324 36 1 -0.000000672 -0.000003196 -0.000001895 37 1 -0.000001324 -0.000001927 -0.000000998 38 1 -0.000001264 -0.000000750 -0.000000271 39 1 0.000001330 0.000001888 0.000000944 40 1 0.000001305 0.000000692 0.000000154 41 1 0.000001463 0.000001875 0.000000933 42 1 0.000001379 0.000001223 0.000000535 43 1 0.000000164 -0.000000751 -0.000000513 44 1 -0.000001814 -0.000001030 -0.000000303 45 1 -0.000001698 -0.000000589 -0.000000037 46 1 0.000002720 -0.000000410 -0.000000795 47 1 0.000002728 -0.000001919 -0.000001762 48 1 0.000002607 -0.000000919 -0.000001106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003196 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000045 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= 1.77D-11 DEPred=-6.50D-12 R=-2.73D+00 Trust test=-2.73D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-2.81671627D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976486D-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 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 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2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 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0.00000 0.00000 0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.478916D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983396 6.705351 2 9 0 -2.015820 10.796384 2.824369 3 9 0 2.461925 9.478505 0.052753 4 8 0 1.049064 8.394232 4.505523 5 7 0 1.083579 11.158344 5.096595 6 7 0 2.107079 10.873411 5.928110 7 7 0 2.704413 12.485613 4.456994 8 7 0 -0.529294 7.361544 6.476197 9 7 0 3.815241 4.266420 11.913515 10 6 0 3.051366 11.696200 5.506307 11 6 0 1.457770 12.111902 4.225240 12 6 0 -0.144641 10.403712 5.144058 13 6 0 -0.084434 9.167516 4.203926 14 6 0 -1.387740 8.321465 4.371864 15 6 0 -1.376294 7.099203 3.446652 16 6 0 -1.519538 7.873710 5.799365 17 6 0 -2.201483 7.296358 8.061294 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016497 4.738409 11.211702 20 6 0 0.111992 6.451372 8.664039 21 6 0 -0.089768 6.418189 10.052230 22 6 0 0.857434 5.854175 10.892030 23 6 0 2.034937 5.317647 10.349718 24 6 0 2.252403 5.352659 8.964997 25 6 0 1.295646 5.915971 8.134337 26 6 0 0.061841 9.644871 2.768035 27 6 0 1.202560 9.324517 2.032186 28 6 0 1.349022 9.801981 0.737677 29 6 0 0.392158 10.601098 0.127938 30 6 0 -0.751290 10.927087 0.851524 31 6 0 -0.895471 10.448475 2.144774 32 1 0 4.023669 11.731612 5.978890 33 1 0 0.798718 12.498511 3.461028 34 1 0 0.851651 7.943408 5.351502 35 1 0 -2.242822 8.955942 4.124738 36 1 0 -2.739595 7.103873 8.978928 37 1 0 -0.985768 6.852626 10.484252 38 1 0 0.697630 5.833821 11.965117 39 1 0 3.164654 4.936623 8.549744 40 1 0 1.455231 5.938307 7.061678 41 1 0 1.971929 8.707473 2.479593 42 1 0 0.541108 10.957482 -0.885610 43 1 0 -1.532113 11.548534 0.425907 44 1 0 -0.974366 11.057403 4.872957 45 1 0 -0.277738 10.078344 6.177004 46 1 0 -0.497666 6.482881 3.650290 47 1 0 -2.273073 6.493704 3.600655 48 1 0 -1.346254 7.412242 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892334 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622497 4.241477 4.795725 0.000000 5 N 5.413708 3.860091 5.491998 2.826814 0.000000 6 N 5.915557 5.161148 6.049091 3.047866 1.349132 7 N 7.603645 5.272529 5.338430 4.413835 2.190396 8 N 2.553814 5.229124 7.395238 2.727859 4.349753 9 N 9.344982 12.619599 13.025935 8.920142 10.071296 10 C 7.196432 5.803347 5.916660 3.989208 2.080706 11 C 6.559587 3.969743 5.035152 3.750556 1.344824 12 C 4.052608 3.006070 5.794099 2.422946 1.442306 13 C 4.016747 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985708 5.900286 2.441551 3.831519 15 C 3.744747 3.803338 5.649031 2.946297 5.024929 16 C 1.735412 4.199872 7.172933 2.922787 4.249579 17 C 1.715008 6.301590 9.520812 4.941143 5.873330 18 C 2.541795 6.309950 8.755334 4.027015 5.291366 19 C 8.184293 11.505243 12.136647 7.887247 9.074484 20 C 3.980050 7.583433 9.425495 4.684663 5.985501 21 C 4.700578 8.667194 10.764117 5.997303 6.957308 22 C 6.075185 9.887779 11.541234 6.875761 7.859543 23 C 6.759742 10.151654 11.114070 6.677720 7.912909 24 C 6.290349 9.249820 9.823166 5.530470 7.073659 25 C 4.973047 7.935994 8.908639 4.401236 6.062617 26 C 5.254618 2.376096 3.627787 2.357450 2.959179 27 C 6.423533 3.626557 2.351142 2.646958 3.573189 28 C 7.602387 4.082313 1.346221 4.033409 4.572783 29 C 7.848042 3.620391 2.355802 4.946214 5.047389 30 C 6.926010 2.346963 3.614024 4.796700 4.630427 31 C 5.593398 1.355755 4.073021 3.684327 3.624059 32 H 7.990448 6.877578 6.529521 4.707143 3.122693 33 H 6.731187 3.350253 4.847992 4.242493 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233355 35 H 2.858691 2.264888 6.244100 3.361105 4.106096 36 H 2.451175 7.213673 10.600532 6.002526 6.791752 37 H 4.426989 8.676869 11.295929 6.500946 7.200573 38 H 6.776864 10.749098 12.581767 7.894603 8.699201 39 H 7.115726 9.692989 9.660299 5.725951 7.413833 40 H 4.911152 7.321468 7.916531 3.567978 5.590032 41 H 6.561847 4.514926 2.593094 2.248153 3.693864 42 H 8.886862 4.508634 2.599507 5.991042 6.010108 43 H 7.367732 2.559750 4.514045 5.766746 5.367441 44 H 4.110067 2.312892 6.126612 3.364782 2.072521 45 H 3.472007 3.844044 6.735875 2.718545 2.046183 46 H 4.221932 4.646853 5.538521 2.603278 5.143160 47 H 3.518578 4.379709 6.626979 3.932859 5.938334 48 H 4.645939 3.475777 4.927485 3.337078 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425390 6.386715 0.000000 9 N 9.077182 11.152972 7.617034 0.000000 10 C 1.321581 1.358163 5.705353 9.840603 0.000000 11 C 2.203459 1.321926 5.619709 11.234716 2.086501 12 C 2.430144 3.594924 3.343253 9.958543 3.466441 13 C 3.268887 4.341829 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019526 5.690471 15 C 5.704049 6.832743 3.156640 10.327849 6.706618 16 C 4.708199 6.396356 1.304223 8.880047 5.965775 17 C 5.992453 7.999198 2.304994 7.760226 7.312933 18 C 5.202797 7.317349 1.376159 6.856217 6.506627 19 C 8.147492 10.283124 6.471358 1.163318 8.997978 20 C 5.569569 7.799483 2.454855 5.389542 6.791127 21 C 6.456277 8.713653 3.724395 4.831521 7.641305 22 C 7.169020 9.423216 4.867726 3.508992 8.243095 23 C 7.100869 9.303340 5.075132 2.592301 8.073270 24 C 6.302579 8.450174 4.238818 3.509436 7.269208 25 C 5.486536 7.659483 2.858237 4.832346 6.587878 26 C 3.959594 4.231499 4.394711 11.254135 4.543494 27 C 4.288993 4.257674 5.157695 11.403996 4.594832 28 C 5.353803 4.782497 6.512635 12.713144 5.406096 29 C 6.054511 5.257246 7.186388 13.811064 6.098974 30 C 5.826224 5.231663 6.663281 13.696179 6.059598 31 C 4.848662 4.738720 5.331459 12.483466 5.332377 32 H 2.100572 2.150609 6.330425 9.538990 1.081648 33 H 3.230984 2.150299 6.102728 12.178312 3.146632 34 H 3.239367 4.986432 1.873636 8.084747 4.352719 35 H 5.084337 6.086387 3.317777 10.925054 6.119327 36 H 6.856176 8.890907 3.348953 7.721970 8.166014 37 H 6.818419 9.037468 4.065941 5.637459 8.033591 38 H 7.989334 10.229635 5.828166 3.489829 9.034588 39 H 6.575476 8.599400 4.881095 3.491045 7.413989 40 H 5.105402 7.156259 2.511320 5.648467 6.174152 41 H 4.074534 4.326776 4.903110 10.588657 4.388470 42 H 6.991861 5.963094 8.262732 14.809047 6.906787 43 H 6.631271 5.922493 7.425802 14.614668 6.844015 44 H 3.262286 3.968151 4.053128 10.891614 4.125010 45 H 2.526150 4.200786 2.744777 9.134468 3.761678 46 H 5.590163 6.851049 2.959527 9.580959 6.574125 47 H 6.616995 7.836559 3.473133 10.541917 7.684212 48 H 6.029467 6.810229 4.157805 11.271593 6.880552 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323892 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810789 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953080 2.505770 1.501871 2.481056 17 C 7.162046 4.732495 4.781466 3.914705 4.691985 18 C 6.617674 4.331326 4.226763 3.662040 4.345549 19 C 10.276608 8.882835 8.851083 8.889262 9.228540 20 C 7.318173 5.298784 5.225766 4.916219 5.464047 21 C 8.292591 6.322781 6.462313 6.129743 6.764066 22 C 9.163277 7.398758 7.523036 7.323994 7.872311 23 C 9.165383 7.597204 7.555394 7.514811 7.903338 24 C 8.293618 6.771892 6.533126 6.569727 6.831543 25 C 7.327816 5.581757 5.284439 5.209910 5.523920 26 C 3.187210 2.502790 1.520213 2.534749 3.001530 27 C 3.555859 3.558562 2.529320 3.631784 3.688255 28 C 4.184574 4.691407 3.804238 4.784256 4.697968 29 C 4.495102 5.048621 4.346950 5.135725 5.138536 30 C 4.203058 4.366668 3.844397 4.425734 4.666692 31 C 3.554304 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157674 6.595073 7.551890 33 H 1.080665 2.847929 3.525250 4.801868 5.820946 34 H 4.360297 2.662466 1.921360 2.473356 3.050389 35 H 4.864624 2.745435 2.170178 1.093068 2.158276 36 H 8.080580 5.685855 5.840303 4.953290 5.697780 37 H 8.532649 6.468027 6.753785 6.299235 7.052739 38 H 9.994889 8.253494 8.482996 8.258004 8.858137 39 H 8.549820 7.241491 6.880637 7.045291 7.165089 40 H 6.794016 5.116316 4.578766 4.582251 4.736414 41 H 3.860282 3.802166 2.722791 3.875186 3.838272 42 H 5.319187 6.093752 5.431267 6.189513 6.109930 43 H 4.867414 5.049420 4.694513 5.099549 5.380124 44 H 2.728881 1.090528 2.193458 2.811998 4.226493 45 H 3.310095 1.091126 2.181745 2.752683 4.187712 46 H 5.986667 4.210568 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610256 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410208 3.771789 2.451260 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451290 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850550 6.217454 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420473 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524247 12.810468 9.495459 30 C 5.864678 8.201587 7.933836 12.642358 9.045035 31 C 4.513858 6.829840 6.574511 11.406907 7.713147 32 H 6.755944 7.922147 7.025867 8.792133 7.098744 33 H 5.677228 7.564790 7.155650 11.189757 8.006922 34 H 2.414120 4.133192 3.109912 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746924 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766758 4.026796 2.681294 4.593474 2.152925 41 H 4.889416 7.110837 6.237090 9.648539 6.840813 42 H 7.644920 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765169 8.638858 13.542563 9.826035 44 H 3.360260 5.081021 4.953751 9.799814 6.063662 45 H 2.558338 3.871795 3.485467 8.044568 4.414992 46 H 2.756293 4.798093 4.169254 8.518655 5.050778 47 H 2.703065 4.532844 4.421249 9.433380 5.597159 48 H 3.435157 5.726939 5.397136 10.189864 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968310 9.000091 8.949854 7.850094 6.650125 27 C 8.627744 9.521514 9.269801 8.058641 6.990215 28 C 10.014043 10.905857 10.628785 9.396880 8.355507 29 C 10.780564 11.773506 11.623182 10.445106 9.320361 30 C 10.267461 11.363722 11.377370 10.291980 9.074171 31 C 8.911803 10.034678 10.111073 9.076998 7.824286 32 H 7.857795 8.289045 8.012374 7.262593 6.775673 33 H 9.011308 9.968473 10.027318 9.136196 8.088052 34 H 5.030846 5.921349 5.768618 4.661698 3.471571 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940021 4.261493 5.278809 5.290273 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175344 8.952793 8.569350 7.307114 6.342395 42 H 11.859154 12.839650 12.659853 11.461982 10.360773 43 H 11.003040 12.152177 12.248666 11.208367 9.957002 44 H 7.009258 8.164455 8.485023 7.726638 6.497991 45 H 5.333802 6.431461 6.739751 6.042070 4.861280 46 H 6.415248 7.394212 7.256321 6.089860 4.862513 47 H 6.811413 7.960730 8.092708 7.110421 5.798604 48 H 7.818390 8.910807 8.889412 7.764958 6.488748 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510005 5.415648 6.192538 6.978508 7.052473 33 H 3.027621 3.504128 3.871789 3.856806 3.417808 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062022 4.101708 36 H 7.271857 8.290300 9.587220 10.018906 9.199185 37 H 8.272492 9.073944 10.447280 11.099683 10.461628 38 H 9.975702 10.540542 11.925854 12.764758 12.310673 39 H 8.076089 8.098271 9.380651 10.521399 10.511083 40 H 5.840849 6.068447 7.411629 8.423093 8.265752 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906603 4.958912 4.029723 45 H 3.453155 4.465317 5.684101 6.108456 5.413442 46 H 3.330106 3.685638 4.786439 5.491672 5.258172 47 H 4.009356 4.749065 5.679869 6.002825 5.434006 48 H 2.665144 3.207547 3.967100 4.283929 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367482 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980543 4.932105 0.000000 35 H 2.821926 7.100080 4.716065 3.479359 0.000000 36 H 7.828973 8.726851 8.489346 5.173015 5.219205 37 H 9.082136 8.318488 9.186190 5.559769 6.815243 38 H 10.966866 9.037776 10.804992 6.943629 8.936746 39 H 9.374901 7.315674 9.416732 4.961803 8.060794 40 H 7.074133 6.428973 7.512121 2.703597 5.604224 41 H 3.371227 5.059658 4.087983 3.175953 4.531265 42 H 3.392061 7.736205 4.618917 6.934166 6.071245 43 H 2.137743 7.857216 3.942992 6.552919 4.572526 44 H 2.796427 5.163139 2.685920 3.641471 2.566116 45 H 4.096031 4.612444 3.793744 2.552435 3.055018 46 H 4.260371 7.308491 6.156642 2.616853 3.063772 47 H 4.433687 8.528813 6.746340 3.864066 2.517577 48 H 3.080086 7.765514 5.621150 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757200 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732869 9.992841 7.244905 5.378732 42 H 11.087039 12.184210 13.835375 11.496071 9.443894 43 H 9.714278 11.113971 13.068399 11.479273 9.188706 44 H 5.967029 7.011912 8.965496 8.253133 6.074420 45 H 4.770639 5.427610 7.243588 6.627009 4.574465 46 H 5.814315 6.861341 8.425340 6.309371 3.968367 47 H 5.432842 7.012125 8.900829 7.515774 5.117363 48 H 6.732159 8.111853 9.907823 8.018685 5.635095 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955480 4.508718 0.000000 45 H 4.539949 7.164071 6.067127 1.773242 0.000000 46 H 3.523953 6.455656 6.093239 4.759035 4.400001 47 H 4.917072 6.926146 6.014927 4.912508 4.844438 48 H 3.562911 5.188883 4.586888 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970910515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426875871 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 984. 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 4.00D-15 for 984. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2270 255. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000253 -0.000003005 -0.000001946 2 9 -0.000000481 -0.000001569 -0.000000814 3 9 0.000002068 0.000002702 0.000001350 4 8 0.000000639 0.000000652 0.000000530 5 7 -0.000001890 0.000000634 0.000000920 6 7 -0.000002419 0.000001539 0.000001377 7 7 -0.000002869 0.000002291 0.000002037 8 7 0.000000498 -0.000000869 -0.000000622 9 7 0.000000126 0.000001878 0.000001211 10 6 -0.000002668 0.000002172 0.000001919 11 6 -0.000002349 0.000001101 0.000001053 12 6 -0.000001423 -0.000000237 0.000000083 13 6 0.000000079 -0.000000207 -0.000000123 14 6 0.000000787 -0.000001232 -0.000000998 15 6 0.000002305 -0.000001194 -0.000001245 16 6 0.000000396 -0.000001588 -0.000001053 17 6 -0.000000300 -0.000002604 -0.000001528 18 6 0.000000015 -0.000001431 -0.000001007 19 6 0.000000108 0.000001273 0.000000877 20 6 0.000000010 -0.000000718 -0.000000526 21 6 -0.000000707 -0.000001143 -0.000000521 22 6 -0.000000859 -0.000000371 -0.000000115 23 6 0.000000131 0.000000615 0.000000342 24 6 0.000000795 0.000001055 0.000000437 25 6 0.000000739 0.000000403 0.000000087 26 6 0.000000465 0.000000226 -0.000000016 27 6 0.000001106 0.000001322 0.000000653 28 6 0.000001634 0.000001612 0.000000658 29 6 0.000001098 0.000000936 0.000000397 30 6 0.000000410 -0.000000140 -0.000000178 31 6 0.000000259 -0.000000554 -0.000000340 32 1 -0.000002993 0.000003040 0.000002565 33 1 -0.000002272 0.000000709 0.000000903 34 1 0.000000531 0.000000528 0.000000102 35 1 0.000000372 -0.000001944 -0.000001334 36 1 -0.000000756 -0.000003179 -0.000001913 37 1 -0.000001312 -0.000001969 -0.000000994 38 1 -0.000001263 -0.000000780 -0.000000235 39 1 0.000001377 0.000001890 0.000000934 40 1 0.000001328 0.000000676 0.000000209 41 1 0.000001466 0.000001887 0.000000905 42 1 0.000001398 0.000001227 0.000000491 43 1 0.000000186 -0.000000745 -0.000000520 44 1 -0.000001832 -0.000000999 -0.000000276 45 1 -0.000001718 -0.000000692 -0.000000119 46 1 0.000002702 -0.000000399 -0.000000784 47 1 0.000002733 -0.000001882 -0.000001744 48 1 0.000002602 -0.000000917 -0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003179 RMS 0.000001353 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 0.000000044 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= -6.00D-11 DEPred=-8.48D-12 R= 7.08D+00 Trust test= 7.08D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-2.83422365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976507D-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 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 -0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 -0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 -0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 -0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06120 0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05364 -0.00000 0.00000 -0.00000 -0.00000 -3.05365 D13 0.09598 -0.00000 0.00000 -0.00000 -0.00000 0.09598 D14 -1.55611 -0.00000 0.00000 -0.00002 -0.00002 -1.55613 D15 2.58757 -0.00000 0.00000 -0.00002 -0.00002 2.58755 D16 0.53857 -0.00000 0.00000 -0.00002 -0.00002 0.53855 D17 1.47770 -0.00000 0.00000 -0.00002 -0.00002 1.47768 D18 -0.66181 -0.00000 0.00000 -0.00002 -0.00002 -0.66183 D19 -2.71080 -0.00000 0.00000 -0.00002 -0.00002 -2.71082 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00877 D27 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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-0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.455673D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983389 6.705347 2 9 0 -2.015821 10.796391 2.824373 3 9 0 2.461906 9.478493 0.052737 4 8 0 1.049062 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107067 10.873409 5.928141 7 7 0 2.704442 12.485587 4.457015 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815247 4.266436 11.913518 10 6 0 3.051368 11.696185 5.506345 11 6 0 1.457801 12.111881 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084435 9.167519 4.203923 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446650 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201484 7.296351 8.061289 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211703 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089775 6.418178 10.052227 22 6 0 0.857428 5.854167 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252415 5.352685 8.964999 25 6 0 1.295658 5.915993 8.134338 26 6 0 0.061837 9.644873 2.768031 27 6 0 1.202551 9.324513 2.032176 28 6 0 1.349008 9.801974 0.737666 29 6 0 0.392144 10.601094 0.127931 30 6 0 -0.751300 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144772 32 1 0 4.023662 11.731597 5.978947 33 1 0 0.798767 12.498484 3.461010 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955947 4.124738 36 1 0 -2.739598 7.103862 8.978921 37 1 0 -0.985782 6.852601 10.484247 38 1 0 0.697618 5.833801 11.965113 39 1 0 3.164674 4.936662 8.549747 40 1 0 1.455249 5.938340 7.061680 41 1 0 1.971920 8.707468 2.479581 42 1 0 0.541090 10.957476 -0.885619 43 1 0 -1.532122 11.548537 0.425907 44 1 0 -0.974360 11.057413 4.872948 45 1 0 -0.277747 10.078347 6.176999 46 1 0 -0.497671 6.482884 3.650286 47 1 0 -2.273078 6.493710 3.600654 48 1 0 -1.346260 7.412246 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622498 4.241475 4.795728 0.000000 5 N 5.413712 3.860097 5.492014 2.826806 0.000000 6 N 5.915546 5.161155 6.049139 3.047873 1.349132 7 N 7.603649 5.272550 5.338455 4.413818 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349740 9 N 9.344982 12.619597 13.025943 8.920143 10.071277 10 C 7.196424 5.803362 5.916711 3.989204 2.080706 11 C 6.559598 3.969760 5.035151 3.750535 1.344824 12 C 4.052616 3.006065 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744741 3.803339 5.649022 2.946299 5.024929 16 C 1.735412 4.199870 7.172930 2.922786 4.249574 17 C 1.715008 6.301590 9.520812 4.941144 5.873329 18 C 2.541795 6.309949 8.755334 4.027015 5.291357 19 C 8.184294 11.505241 12.136654 7.887248 9.074466 20 C 3.980050 7.583431 9.425497 4.684663 5.985487 21 C 4.700577 8.667195 10.764125 5.997309 6.957305 22 C 6.075184 9.887780 11.541243 6.875766 7.859537 23 C 6.759742 10.151651 11.114075 6.677720 7.912891 24 C 6.290350 9.249814 9.823166 5.530465 7.073631 25 C 4.973048 7.935988 8.908637 4.401229 6.062589 26 C 5.254619 2.376095 3.627787 2.357451 2.959187 27 C 6.423532 3.626557 2.351142 2.646960 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848039 3.620392 2.355802 4.946215 5.047406 30 C 6.926009 2.346963 3.614025 4.796701 4.630441 31 C 5.593398 1.355755 4.073021 3.684327 3.624070 32 H 7.990434 6.877594 6.529589 4.707145 3.122692 33 H 6.731209 3.350273 4.847959 4.242464 2.133606 34 H 4.078723 4.769511 5.746850 0.978721 3.233342 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213674 10.600532 6.002527 6.791753 37 H 4.426988 8.676874 11.295940 6.500955 7.200581 38 H 6.776863 10.749101 12.581780 7.894610 8.699201 39 H 7.115727 9.692980 9.660295 5.725942 7.413797 40 H 4.911154 7.321459 7.916522 3.567964 5.589994 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886859 4.508634 2.599507 5.991044 6.010126 43 H 7.367732 2.559751 4.514045 5.766747 5.367455 44 H 4.110085 2.312885 6.126610 3.364782 2.072522 45 H 3.472008 3.844033 6.735882 2.718548 2.046182 46 H 4.221926 4.646854 5.538513 2.603281 5.143157 47 H 3.518569 4.379710 6.626969 3.932861 5.938333 48 H 4.645934 3.475780 4.927474 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425370 6.386694 0.000000 9 N 9.077153 11.152926 7.617035 0.000000 10 C 1.321581 1.358163 5.705330 9.840556 0.000000 11 C 2.203459 1.321926 5.619695 11.234686 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268895 4.341827 2.936434 9.933076 4.233641 14 C 4.598705 5.838929 2.467103 10.019528 5.690470 15 C 5.704054 6.832742 3.156643 10.327855 6.706622 16 C 4.708187 6.396349 1.304223 8.880048 5.965763 17 C 5.992435 7.999191 2.304994 7.760226 7.312915 18 C 5.202775 7.317330 1.376159 6.856218 6.506602 19 C 8.147463 10.283081 6.471359 1.163318 8.997932 20 C 5.569543 7.799455 2.454855 5.389543 6.791093 21 C 6.456258 8.713638 3.724396 4.831521 7.641281 22 C 7.168999 9.423193 4.867727 3.508992 8.243065 23 C 7.100839 9.303300 5.075133 2.592301 8.073227 24 C 6.302541 8.450120 4.238818 3.509436 7.269154 25 C 5.486498 7.659434 2.858236 4.832346 6.587828 26 C 3.959617 4.231511 4.394710 11.254137 4.543517 27 C 4.289029 4.257688 5.157694 11.404001 4.594867 28 C 5.353845 4.782524 6.512634 12.713150 5.406141 29 C 6.054549 5.257281 7.186387 13.811068 6.099020 30 C 5.826252 5.231697 6.663280 13.696181 6.059635 31 C 4.848682 4.738743 5.331457 12.483467 5.332403 32 H 2.100572 2.150610 6.330398 9.538930 1.081648 33 H 3.230984 2.150300 6.102717 12.178286 3.146632 34 H 3.239361 4.986409 1.873634 8.084748 4.352703 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856158 8.890903 3.348953 7.721971 8.165997 37 H 6.818410 9.037467 4.065943 5.637458 8.033579 38 H 7.989319 10.229620 5.828168 3.489828 9.034565 39 H 6.575432 8.599333 4.881095 3.491046 7.413925 40 H 5.105358 7.156200 2.511319 5.648467 6.174094 41 H 4.074572 4.326779 4.903109 10.588663 4.388501 42 H 6.991901 5.963133 8.262730 14.809052 6.906837 43 H 6.631296 5.922530 7.425801 14.614669 6.844051 44 H 3.262282 3.968155 4.053133 10.891617 4.125010 45 H 2.526142 4.200785 2.744773 9.134471 3.761672 46 H 5.590170 6.851042 2.959531 9.580966 6.574127 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029479 6.810233 4.157808 11.271598 6.880563 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732502 4.781468 3.914705 4.691982 18 C 6.617666 4.331328 4.226764 3.662040 4.345549 19 C 10.276580 8.882834 8.851084 8.889263 9.228545 20 C 7.318156 5.298785 5.225766 4.916220 5.464049 21 C 8.292587 6.322790 6.462319 6.129745 6.764066 22 C 9.163267 7.398766 7.523041 7.323996 7.872313 23 C 9.165358 7.597204 7.555395 7.514812 7.903343 24 C 8.293579 6.771884 6.533122 6.569728 6.831550 25 C 7.327780 5.581748 5.284434 5.209910 5.523926 26 C 3.187210 2.502791 1.520213 2.534748 3.001528 27 C 3.555855 3.558565 2.529320 3.631781 3.688249 28 C 4.184577 4.691411 3.804238 4.784252 4.697961 29 C 4.495114 5.048623 4.346950 5.135721 5.138530 30 C 4.203075 4.366668 3.844396 4.425732 4.666689 31 C 3.554317 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551896 33 H 1.080665 2.847930 3.525236 4.801866 5.820937 34 H 4.360275 2.662464 1.921360 2.473356 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080587 5.685863 5.840306 4.953290 5.697775 37 H 8.532660 6.468044 6.753795 6.299238 7.052737 38 H 9.994888 8.253506 8.483004 8.258007 8.858137 39 H 8.549768 7.241477 6.880629 7.045291 7.165098 40 H 6.793968 5.116299 4.578755 4.582250 4.736424 41 H 3.860269 3.802171 2.722792 3.875183 3.838266 42 H 5.319201 6.093754 5.431267 6.189509 6.109924 43 H 4.867436 5.049419 4.694512 5.099547 5.380122 44 H 2.728888 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760415 2.481901 3.717278 1.402952 26 C 3.850549 6.217455 5.715872 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420478 7.309295 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577103 8.976993 8.524247 12.810471 9.495459 30 C 5.864676 8.201587 7.933835 12.642360 9.045035 31 C 4.513857 6.829841 6.574511 11.406907 7.713146 32 H 6.755929 7.922121 7.025835 8.792075 7.098702 33 H 5.677229 7.564803 7.155648 11.189734 8.006912 34 H 2.414119 4.133192 3.109911 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862469 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648545 6.840816 42 H 7.644918 10.048518 9.604234 13.825682 10.568112 43 H 6.509879 8.765169 8.638857 13.542564 9.826034 44 H 3.360270 5.081037 4.953762 9.799818 6.063670 45 H 2.558333 3.871798 3.485468 8.044571 4.414994 46 H 2.756293 4.798088 4.169254 8.518661 5.050780 47 H 2.703064 4.532838 4.421248 9.433385 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968315 9.000096 8.949855 7.850091 6.650121 27 C 8.627751 9.521521 9.269804 8.058639 6.990211 28 C 10.014051 10.905865 10.628788 9.396878 8.355504 29 C 10.780570 11.773512 11.623185 10.445103 9.320357 30 C 10.267465 11.363726 11.377371 10.291976 9.074167 31 C 8.911807 10.034682 10.111073 9.076994 7.824281 32 H 7.857759 8.289003 8.012319 7.262529 6.775615 33 H 9.011312 9.968470 10.027297 9.136160 8.088020 34 H 5.030850 5.921354 5.768619 4.661695 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261492 5.278810 5.290275 4.290412 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175353 8.952802 8.569355 7.307112 6.342392 42 H 11.859160 12.839657 12.659856 11.461980 10.360769 43 H 11.003044 12.152180 12.248666 11.208363 9.956997 44 H 7.009274 8.164468 8.485028 7.726635 6.497988 45 H 5.333813 6.431471 6.739754 6.042065 4.861273 46 H 6.415248 7.394214 7.256326 6.089868 4.862521 47 H 6.811410 7.960729 8.092713 7.110431 5.798613 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510033 5.415692 6.192596 6.978564 7.052516 33 H 3.027603 3.504097 3.871761 3.856793 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271858 8.290301 9.587220 10.018905 9.199185 37 H 8.272501 9.073954 10.447291 11.099692 10.461636 38 H 9.975710 10.540553 11.925865 12.764767 12.310680 39 H 8.076081 8.098265 9.380646 10.521393 10.511076 40 H 5.840839 6.068437 7.411620 8.423084 8.265744 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958906 4.029716 45 H 3.453155 4.465322 5.684105 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491668 5.258170 47 H 4.009353 4.749059 5.679861 6.002818 5.434002 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367512 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980530 4.932079 0.000000 35 H 2.821924 7.100082 4.716075 3.479358 0.000000 36 H 7.828974 8.726824 8.489364 5.173016 5.219205 37 H 9.082143 8.318465 9.186210 5.559777 6.815246 38 H 10.966872 9.037739 10.804998 6.943635 8.936748 39 H 9.374894 7.315600 9.416682 4.961796 8.060793 40 H 7.074124 6.428910 7.512075 2.703584 5.604223 41 H 3.371227 5.059700 4.087945 3.175957 4.531262 42 H 3.392060 7.736268 4.618906 6.934167 6.071241 43 H 2.137743 7.857258 3.943006 6.552919 4.572523 44 H 2.796421 5.163136 2.685932 3.641472 2.566121 45 H 4.096027 4.612437 3.793749 2.552436 3.055009 46 H 4.260371 7.308495 6.156624 2.616858 3.063773 47 H 4.433686 8.528814 6.746335 3.864069 2.517577 48 H 3.080085 7.765530 5.621139 3.718297 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304075 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992853 7.244899 5.378722 42 H 11.087038 12.184219 13.835384 11.496066 9.443885 43 H 9.714277 11.113978 13.068405 11.479267 9.188699 44 H 5.967047 7.011937 8.965513 8.253123 6.074410 45 H 4.770644 5.427628 7.243602 6.627000 4.574450 46 H 5.814310 6.861339 8.425341 6.309381 3.968379 47 H 5.432834 7.012118 8.900825 7.515788 5.117378 48 H 6.732154 8.111852 9.907824 8.018692 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955474 4.508711 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523947 6.455651 6.093238 4.759039 4.400000 47 H 4.917066 6.926138 6.014924 4.912514 4.844433 48 H 3.562904 5.188876 4.586886 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970208587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426174262 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000010 -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 431. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3585 3420. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 431. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2199 1151. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000169 -0.000003056 -0.000001842 2 9 -0.000000519 -0.000001537 -0.000000980 3 9 0.000002179 0.000002695 0.000001290 4 8 0.000000635 0.000000870 0.000000198 5 7 -0.000002226 0.000000764 0.000000737 6 7 -0.000002027 0.000001270 0.000001391 7 7 -0.000002804 0.000002004 0.000001886 8 7 0.000000399 -0.000000947 -0.000000689 9 7 0.000000037 0.000001905 0.000001133 10 6 -0.000002745 0.000002480 0.000002018 11 6 -0.000002304 0.000001271 0.000001333 12 6 -0.000001450 -0.000000499 0.000000012 13 6 0.000000192 -0.000000105 -0.000000107 14 6 0.000000748 -0.000001324 -0.000000944 15 6 0.000002297 -0.000001041 -0.000001087 16 6 0.000000298 -0.000001650 -0.000001196 17 6 -0.000000434 -0.000002554 -0.000001645 18 6 -0.000000027 -0.000001408 -0.000000772 19 6 0.000000249 0.000001250 0.000000960 20 6 0.000000014 -0.000000716 -0.000000405 21 6 -0.000000728 -0.000001087 -0.000000669 22 6 -0.000000648 -0.000000479 -0.000000168 23 6 -0.000000072 0.000000681 0.000000394 24 6 0.000000777 0.000001043 0.000000468 25 6 0.000000736 0.000000360 0.000000089 26 6 0.000000561 0.000000202 0.000000106 27 6 0.000001293 0.000001278 0.000000532 28 6 0.000001326 0.000001682 0.000000850 29 6 0.000001183 0.000000917 0.000000370 30 6 0.000000545 -0.000000178 -0.000000224 31 6 0.000000070 -0.000000414 -0.000000383 32 1 -0.000003022 0.000003029 0.000002507 33 1 -0.000002292 0.000000730 0.000000929 34 1 0.000000561 0.000000387 0.000000273 35 1 0.000000344 -0.000001975 -0.000001326 36 1 -0.000000657 -0.000003190 -0.000001915 37 1 -0.000001305 -0.000001936 -0.000000993 38 1 -0.000001241 -0.000000763 -0.000000237 39 1 0.000001366 0.000001868 0.000000959 40 1 0.000001316 0.000000687 0.000000159 41 1 0.000001464 0.000001871 0.000000941 42 1 0.000001375 0.000001221 0.000000546 43 1 0.000000163 -0.000000754 -0.000000505 44 1 -0.000001828 -0.000001016 -0.000000313 45 1 -0.000001696 -0.000000591 -0.000000016 46 1 0.000002727 -0.000000412 -0.000000794 47 1 0.000002728 -0.000001919 -0.000001761 48 1 0.000002608 -0.000000915 -0.000001111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003190 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000048 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= 3.32D-11 DEPred=-8.46D-12 R=-3.93D+00 Trust test=-3.93D+00 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-3.27744601D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976485D-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 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.011115D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995617 7.983397 6.705352 2 9 0 -2.015820 10.796383 2.824369 3 9 0 2.461927 9.478506 0.052754 4 8 0 1.049064 8.394231 4.505523 5 7 0 1.083578 11.158345 5.096594 6 7 0 2.107080 10.873412 5.928107 7 7 0 2.704410 12.485616 4.456991 8 7 0 -0.529294 7.361543 6.476197 9 7 0 3.815240 4.266417 11.913515 10 6 0 3.051365 11.696203 5.506303 11 6 0 1.457767 12.111905 4.225240 12 6 0 -0.144641 10.403711 5.144058 13 6 0 -0.084434 9.167515 4.203927 14 6 0 -1.387739 8.321464 4.371864 15 6 0 -1.376293 7.099202 3.446652 16 6 0 -1.519537 7.873709 5.799365 17 6 0 -2.201483 7.296359 8.061294 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016496 4.738406 11.211702 20 6 0 0.111992 6.451372 8.664040 21 6 0 -0.089768 6.418190 10.052231 22 6 0 0.857434 5.854175 10.892030 23 6 0 2.034937 5.317645 10.349718 24 6 0 2.252401 5.352656 8.964997 25 6 0 1.295644 5.915968 8.134337 26 6 0 0.061842 9.644871 2.768036 27 6 0 1.202561 9.324518 2.032187 28 6 0 1.349023 9.801982 0.737678 29 6 0 0.392160 10.601099 0.127939 30 6 0 -0.751289 10.927086 0.851525 31 6 0 -0.895471 10.448474 2.144774 32 1 0 4.023669 11.731616 5.978884 33 1 0 0.798713 12.498513 3.461029 34 1 0 0.851651 7.943407 5.351503 35 1 0 -2.242822 8.955941 4.124738 36 1 0 -2.739595 7.103875 8.978929 37 1 0 -0.985766 6.852630 10.484253 38 1 0 0.697632 5.833823 11.965117 39 1 0 3.164651 4.936617 8.549744 40 1 0 1.455228 5.938303 7.061678 41 1 0 1.971930 8.707474 2.479594 42 1 0 0.541110 10.957483 -0.885609 43 1 0 -1.532112 11.548534 0.425907 44 1 0 -0.974367 11.057402 4.872958 45 1 0 -0.277736 10.078344 6.177005 46 1 0 -0.497666 6.482880 3.650290 47 1 0 -2.273072 6.493704 3.600655 48 1 0 -1.346253 7.412242 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892333 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622497 4.241477 4.795725 0.000000 5 N 5.413708 3.860090 5.491996 2.826814 0.000000 6 N 5.915558 5.161147 6.049087 3.047865 1.349132 7 N 7.603645 5.272526 5.338428 4.413837 2.190396 8 N 2.553814 5.229124 7.395238 2.727859 4.349755 9 N 9.344982 12.619600 13.025935 8.920142 10.071299 10 C 7.196432 5.803345 5.916655 3.989209 2.080706 11 C 6.559585 3.969741 5.035152 3.750559 1.344824 12 C 4.052607 3.006071 5.794098 2.422947 1.442306 13 C 4.016747 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985708 5.900287 2.441551 3.831519 15 C 3.744748 3.803338 5.649032 2.946296 5.024929 16 C 1.735412 4.199872 7.172933 2.922787 4.249580 17 C 1.715008 6.301589 9.520812 4.941142 5.873330 18 C 2.541795 6.309950 8.755334 4.027015 5.291367 19 C 8.184294 11.505244 12.136647 7.887248 9.074487 20 C 3.980050 7.583433 9.425496 4.684663 5.985502 21 C 4.700578 8.667193 10.764116 5.997303 6.957308 22 C 6.075185 9.887779 11.541234 6.875761 7.859544 23 C 6.759742 10.151654 11.114070 6.677720 7.912911 24 C 6.290349 9.249821 9.823167 5.530471 7.073663 25 C 4.973046 7.935995 8.908640 4.401236 6.062621 26 C 5.254618 2.376096 3.627787 2.357450 2.959178 27 C 6.423533 3.626557 2.351142 2.646958 3.573188 28 C 7.602387 4.082313 1.346221 4.033409 4.572782 29 C 7.848041 3.620391 2.355802 4.946214 5.047387 30 C 6.926010 2.346963 3.614024 4.796700 4.630425 31 C 5.593397 1.355755 4.073021 3.684327 3.624058 32 H 7.990449 6.877576 6.529514 4.707144 3.122693 33 H 6.731185 3.350251 4.847995 4.242496 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233356 35 H 2.858690 2.264887 6.244100 3.361105 4.106096 36 H 2.451175 7.213673 10.600532 6.002525 6.791752 37 H 4.426989 8.676868 11.295927 6.500945 7.200572 38 H 6.776864 10.749098 12.581766 7.894602 8.699201 39 H 7.115726 9.692990 9.660300 5.725952 7.413838 40 H 4.911151 7.321469 7.916533 3.567980 5.590037 41 H 6.561848 4.514926 2.593094 2.248153 3.693863 42 H 8.886862 4.508634 2.599507 5.991042 6.010106 43 H 7.367732 2.559750 4.514045 5.766746 5.367439 44 H 4.110064 2.312893 6.126613 3.364782 2.072521 45 H 3.472006 3.844045 6.735874 2.718544 2.046183 46 H 4.221933 4.646853 5.538522 2.603278 5.143160 47 H 3.518580 4.379709 6.626980 3.932859 5.938334 48 H 4.645939 3.475777 4.927485 3.337078 5.216348 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425393 6.386718 0.000000 9 N 9.077186 11.152979 7.617034 0.000000 10 C 1.321581 1.358163 5.705356 9.840609 0.000000 11 C 2.203459 1.321926 5.619711 11.234720 2.086501 12 C 2.430145 3.594924 3.343253 9.958544 3.466441 13 C 3.268886 4.341830 2.936435 9.933075 4.233636 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704049 6.832743 3.156639 10.327849 6.706618 16 C 4.708200 6.396357 1.304223 8.880047 5.965777 17 C 5.992455 7.999198 2.304994 7.760226 7.312935 18 C 5.202800 7.317351 1.376159 6.856218 6.506630 19 C 8.147497 10.283130 6.471358 1.163318 8.997984 20 C 5.569573 7.799486 2.454855 5.389542 6.791131 21 C 6.456279 8.713655 3.724394 4.831521 7.641308 22 C 7.169023 9.423219 4.867726 3.508992 8.243099 23 C 7.100873 9.303345 5.075132 2.592301 8.073276 24 C 6.302584 8.450181 4.238818 3.509436 7.269215 25 C 5.486541 7.659489 2.858237 4.832346 6.587885 26 C 3.959592 4.231497 4.394711 11.254135 4.543492 27 C 4.288989 4.257672 5.157695 11.403996 4.594829 28 C 5.353799 4.782495 6.512635 12.713144 5.406091 29 C 6.054508 5.257243 7.186389 13.811064 6.098969 30 C 5.826221 5.231659 6.663282 13.696180 6.059594 31 C 4.848659 4.738717 5.331459 12.483467 5.332374 32 H 2.100572 2.150609 6.330429 9.538998 1.081648 33 H 3.230984 2.150299 6.102729 12.178316 3.146631 34 H 3.239368 4.986434 1.873637 8.084747 4.352721 35 H 5.084337 6.086386 3.317777 10.925054 6.119327 36 H 6.856178 8.890908 3.348953 7.721970 8.166016 37 H 6.818420 9.037468 4.065940 5.637459 8.033593 38 H 7.989336 10.229637 5.828166 3.489829 9.034591 39 H 6.575482 8.599409 4.881095 3.491045 7.413998 40 H 5.105408 7.156267 2.511320 5.648468 6.174160 41 H 4.074530 4.326776 4.903110 10.588657 4.388468 42 H 6.991857 5.963090 8.262732 14.809048 6.906782 43 H 6.631268 5.922489 7.425803 14.614669 6.844011 44 H 3.262286 3.968151 4.053127 10.891615 4.125010 45 H 2.526150 4.200786 2.744777 9.134468 3.761678 46 H 5.590163 6.851051 2.959527 9.580958 6.574126 47 H 6.616995 7.836559 3.473133 10.541917 7.684213 48 H 6.029466 6.810228 4.157805 11.271592 6.880551 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323893 1.554237 0.000000 14 C 4.741924 2.545060 1.562886 0.000000 15 C 5.810790 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953079 2.505770 1.501871 2.481056 17 C 7.162046 4.732494 4.781465 3.914705 4.691986 18 C 6.617675 4.331325 4.226762 3.662040 4.345549 19 C 10.276612 8.882836 8.851084 8.889262 9.228540 20 C 7.318175 5.298784 5.225765 4.916219 5.464047 21 C 8.292591 6.322780 6.462312 6.129743 6.764066 22 C 9.163278 7.398758 7.523036 7.323994 7.872311 23 C 9.165387 7.597205 7.555394 7.514811 7.903338 24 C 8.293623 6.771894 6.533126 6.569727 6.831542 25 C 7.327821 5.581759 5.284440 5.209910 5.523919 26 C 3.187209 2.502790 1.520213 2.534750 3.001530 27 C 3.555860 3.558561 2.529320 3.631785 3.688255 28 C 4.184573 4.691407 3.804238 4.784256 4.697968 29 C 4.495100 5.048621 4.346950 5.135725 5.138537 30 C 4.203055 4.366668 3.844397 4.425734 4.666692 31 C 3.554302 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453659 5.157673 6.595073 7.551890 33 H 1.080665 2.847929 3.525251 4.801868 5.820947 34 H 4.360300 2.662467 1.921360 2.473356 3.050389 35 H 4.864623 2.745435 2.170178 1.093068 2.158276 36 H 8.080579 5.685854 5.840303 4.953290 5.697780 37 H 8.532647 6.468025 6.753784 6.299235 7.052740 38 H 9.994890 8.253493 8.482995 8.258004 8.858137 39 H 8.549827 7.241494 6.880638 7.045291 7.165088 40 H 6.794023 5.116319 4.578768 4.582251 4.736413 41 H 3.860284 3.802166 2.722791 3.875186 3.838272 42 H 5.319185 6.093752 5.431267 6.189514 6.109931 43 H 4.867411 5.049420 4.694513 5.099549 5.380124 44 H 2.728881 1.090528 2.193457 2.811997 4.226492 45 H 3.310095 1.091126 2.181745 2.752683 4.187712 46 H 5.986668 4.210568 2.772100 2.166400 1.092386 47 H 6.772994 4.711738 3.507612 2.172392 1.092959 48 H 5.769033 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971913 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760414 2.481900 3.717278 1.402952 26 C 3.850550 6.217454 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201587 7.933836 12.642359 9.045035 31 C 4.513858 6.829840 6.574511 11.406908 7.713147 32 H 6.755946 7.922149 7.025871 8.792141 7.098750 33 H 5.677228 7.564789 7.155650 11.189761 8.006924 34 H 2.414120 4.133191 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611603 2.942187 37 H 4.824489 2.746924 2.727942 4.584455 2.163159 38 H 6.862468 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766757 4.026796 2.681293 4.593474 2.152925 41 H 4.889416 7.110837 6.237090 9.648540 6.840814 42 H 7.644921 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765169 8.638858 13.542564 9.826035 44 H 3.360259 5.081019 4.953750 9.799815 6.063661 45 H 2.558338 3.871794 3.485467 8.044568 4.414992 46 H 2.756293 4.798093 4.169254 8.518654 5.050778 47 H 2.703065 4.532845 4.421249 9.433379 5.597159 48 H 3.435157 5.726939 5.397136 10.189863 6.503150 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968309 9.000091 8.949854 7.850095 6.650126 27 C 8.627744 9.521514 9.269801 8.058642 6.990216 28 C 10.014043 10.905856 10.628785 9.396881 8.355508 29 C 10.780563 11.773505 11.623182 10.445106 9.320362 30 C 10.267460 11.363722 11.377371 10.291980 9.074172 31 C 8.911802 10.034678 10.111073 9.076999 7.824287 32 H 7.857799 8.289050 8.012382 7.262602 6.775681 33 H 9.011308 9.968473 10.027320 9.136200 8.088056 34 H 5.030845 5.921349 5.768618 4.661699 3.471571 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940021 4.261493 5.278809 5.290273 4.290409 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878047 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175344 8.952793 8.569350 7.307114 6.342396 42 H 11.859154 12.839650 12.659853 11.461983 10.360773 43 H 11.003040 12.152176 12.248667 11.208367 9.957002 44 H 7.009256 8.164453 8.485023 7.726639 6.497991 45 H 5.333801 6.431460 6.739751 6.042071 4.861281 46 H 6.415248 7.394212 7.256320 6.089859 4.862512 47 H 6.811414 7.960730 8.092707 7.110420 5.798603 48 H 7.818390 8.910807 8.889411 7.764957 6.488747 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382791 2.726834 2.397688 1.386489 32 H 5.510002 5.415644 6.192532 6.978502 7.052468 33 H 3.027622 3.504131 3.871791 3.856806 3.417806 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047874 5.008923 5.062022 4.101708 36 H 7.271857 8.290300 9.587220 10.018906 9.199185 37 H 8.272491 9.073942 10.447279 11.099682 10.461627 38 H 9.975702 10.540541 11.925854 12.764757 12.310672 39 H 8.076090 8.098273 9.380653 10.521400 10.511084 40 H 5.840850 6.068449 7.411630 8.423094 8.265753 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906604 4.958912 4.029723 45 H 3.453155 4.465316 5.684100 6.108455 5.413442 46 H 3.330106 3.685639 4.786440 5.491673 5.258173 47 H 4.009356 4.749066 5.679869 6.002825 5.434006 48 H 2.665144 3.207547 3.967100 4.283930 3.886534 31 32 33 34 35 31 C 0.000000 32 H 6.367479 0.000000 33 H 2.967397 4.162700 0.000000 34 H 4.428420 4.980545 4.932108 0.000000 35 H 2.821926 7.100080 4.716064 3.479359 0.000000 36 H 7.828973 8.726854 8.489344 5.173015 5.219205 37 H 9.082134 8.318491 9.186188 5.559768 6.815243 38 H 10.966865 9.037780 10.804991 6.943628 8.936746 39 H 9.374902 7.315684 9.416738 4.961804 8.060794 40 H 7.074134 6.428981 7.512126 2.703599 5.604224 41 H 3.371227 5.059654 4.087986 3.175954 4.531265 42 H 3.392061 7.736199 4.618917 6.934166 6.071246 43 H 2.137743 7.857212 3.942990 6.552919 4.572526 44 H 2.796427 5.163139 2.685918 3.641471 2.566115 45 H 4.096032 4.612445 3.793743 2.552435 3.055019 46 H 4.260371 7.308491 6.156643 2.616853 3.063772 47 H 4.433687 8.528813 6.746340 3.864066 2.517577 48 H 3.080086 7.765513 5.621151 3.718294 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.727037 2.462672 0.000000 39 H 6.304072 4.963808 4.307660 0.000000 40 H 4.757200 4.302147 4.962720 2.477870 0.000000 41 H 8.186046 8.732868 9.992840 7.244906 5.378734 42 H 11.087039 12.184209 13.835374 11.496072 9.443895 43 H 9.714277 11.113970 13.068399 11.479275 9.188707 44 H 5.967026 7.011910 8.965494 8.253135 6.074422 45 H 4.770638 5.427608 7.243587 6.627011 4.574467 46 H 5.814316 6.861341 8.425340 6.309369 3.968365 47 H 5.432843 7.012126 8.900829 7.515772 5.117360 48 H 6.732159 8.111853 9.907823 8.018683 5.635094 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955480 4.508719 0.000000 45 H 4.539948 7.164071 6.067128 1.773242 0.000000 46 H 3.523954 6.455657 6.093240 4.759034 4.400001 47 H 4.917072 6.926147 6.014928 4.912508 4.844439 48 H 3.562911 5.188884 4.586889 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327420 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970617605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426582925 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.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 3.44D-15 for 3167. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2209 1091. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2232 1105. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000268 -0.000002997 -0.000001955 2 9 -0.000000476 -0.000001572 -0.000000814 3 9 0.000002070 0.000002701 0.000001348 4 8 0.000000632 0.000000652 0.000000547 5 7 -0.000001873 0.000000627 0.000000929 6 7 -0.000002442 0.000001567 0.000001363 7 7 -0.000002857 0.000002315 0.000002036 8 7 0.000000492 -0.000000860 -0.000000629 9 7 0.000000141 0.000001869 0.000001225 10 6 -0.000002665 0.000002134 0.000001935 11 6 -0.000002382 0.000001077 0.000001047 12 6 -0.000001404 -0.000000210 0.000000089 13 6 0.000000066 -0.000000201 -0.000000127 14 6 0.000000786 -0.000001225 -0.000001002 15 6 0.000002301 -0.000001205 -0.000001254 16 6 0.000000410 -0.000001594 -0.000001037 17 6 -0.000000296 -0.000002608 -0.000001525 18 6 0.000000029 -0.000001429 -0.000001033 19 6 0.000000008 0.000001331 0.000000789 20 6 0.000000018 -0.000000720 -0.000000529 21 6 -0.000000689 -0.000001156 -0.000000514 22 6 -0.000000802 -0.000000399 -0.000000122 23 6 0.000000144 0.000000610 0.000000341 24 6 0.000000796 0.000001047 0.000000508 25 6 0.000000747 0.000000399 0.000000104 26 6 0.000000466 0.000000225 -0.000000033 27 6 0.000001078 0.000001325 0.000000676 28 6 0.000001656 0.000001603 0.000000654 29 6 0.000001092 0.000000940 0.000000393 30 6 0.000000393 -0.000000136 -0.000000165 31 6 0.000000281 -0.000000571 -0.000000331 32 1 -0.000002983 0.000003042 0.000002572 33 1 -0.000002275 0.000000713 0.000000896 34 1 0.000000535 0.000000531 0.000000091 35 1 0.000000377 -0.000001948 -0.000001332 36 1 -0.000000767 -0.000003179 -0.000001903 37 1 -0.000001319 -0.000001968 -0.000000990 38 1 -0.000001262 -0.000000780 -0.000000247 39 1 0.000001366 0.000001897 0.000000938 40 1 0.000001330 0.000000675 0.000000210 41 1 0.000001464 0.000001889 0.000000903 42 1 0.000001400 0.000001229 0.000000483 43 1 0.000000185 -0.000000743 -0.000000522 44 1 -0.000001825 -0.000001005 -0.000000267 45 1 -0.000001714 -0.000000691 -0.000000135 46 1 0.000002700 -0.000000399 -0.000000785 47 1 0.000002734 -0.000001881 -0.000001744 48 1 0.000002602 -0.000000919 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003179 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000047 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -1.82D-12 DEPred=-1.01D-11 R= 1.80D-01 Trust test= 1.80D-01 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-3.34574239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 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-0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.045311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983389 6.705347 2 9 0 -2.015821 10.796391 2.824373 3 9 0 2.461906 9.478492 0.052737 4 8 0 1.049063 8.394235 4.505519 5 7 0 1.083586 11.158337 5.096602 6 7 0 2.107067 10.873409 5.928142 7 7 0 2.704442 12.485586 4.457015 8 7 0 -0.529292 7.361551 6.476196 9 7 0 3.815246 4.266435 11.913518 10 6 0 3.051368 11.696185 5.506346 11 6 0 1.457801 12.111880 4.225241 12 6 0 -0.144641 10.403716 5.144054 13 6 0 -0.084435 9.167519 4.203923 14 6 0 -1.387741 8.321469 4.371862 15 6 0 -1.376298 7.099207 3.446650 16 6 0 -1.519537 7.873713 5.799363 17 6 0 -2.201484 7.296351 8.061289 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016502 4.738422 11.211703 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089775 6.418178 10.052226 22 6 0 0.857428 5.854167 10.892027 23 6 0 2.034942 5.317657 10.349718 24 6 0 2.252416 5.352685 8.964999 25 6 0 1.295658 5.915993 8.134338 26 6 0 0.061837 9.644873 2.768031 27 6 0 1.202550 9.324513 2.032176 28 6 0 1.349008 9.801974 0.737666 29 6 0 0.392144 10.601094 0.127931 30 6 0 -0.751300 10.927087 0.851522 31 6 0 -0.895476 10.448478 2.144772 32 1 0 4.023662 11.731597 5.978949 33 1 0 0.798768 12.498483 3.461010 34 1 0 0.851650 7.943414 5.351500 35 1 0 -2.242823 8.955947 4.124738 36 1 0 -2.739598 7.103862 8.978921 37 1 0 -0.985782 6.852601 10.484247 38 1 0 0.697618 5.833801 11.965113 39 1 0 3.164674 4.936662 8.549747 40 1 0 1.455249 5.938340 7.061680 41 1 0 1.971919 8.707467 2.479581 42 1 0 0.541090 10.957475 -0.885619 43 1 0 -1.532122 11.548537 0.425907 44 1 0 -0.974360 11.057413 4.872948 45 1 0 -0.277747 10.078347 6.176999 46 1 0 -0.497671 6.482884 3.650286 47 1 0 -2.273078 6.493710 3.600654 48 1 0 -1.346260 7.412246 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622498 4.241475 4.795728 0.000000 5 N 5.413712 3.860097 5.492014 2.826806 0.000000 6 N 5.915545 5.161155 6.049140 3.047873 1.349132 7 N 7.603649 5.272550 5.338456 4.413818 2.190396 8 N 2.553814 5.229121 7.395237 2.727857 4.349740 9 N 9.344982 12.619597 13.025944 8.920143 10.071277 10 C 7.196424 5.803362 5.916712 3.989204 2.080706 11 C 6.559598 3.969760 5.035151 3.750534 1.344824 12 C 4.052616 3.006065 5.794104 2.422946 1.442306 13 C 4.016750 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900282 2.441551 3.831518 15 C 3.744741 3.803340 5.649022 2.946299 5.024929 16 C 1.735412 4.199870 7.172930 2.922786 4.249574 17 C 1.715008 6.301590 9.520811 4.941144 5.873329 18 C 2.541795 6.309948 8.755334 4.027015 5.291357 19 C 8.184294 11.505241 12.136654 7.887249 9.074466 20 C 3.980050 7.583431 9.425498 4.684663 5.985487 21 C 4.700577 8.667195 10.764125 5.997309 6.957305 22 C 6.075184 9.887780 11.541244 6.875766 7.859537 23 C 6.759742 10.151651 11.114075 6.677721 7.912891 24 C 6.290350 9.249814 9.823166 5.530465 7.073631 25 C 4.973048 7.935988 8.908637 4.401229 6.062589 26 C 5.254619 2.376095 3.627787 2.357451 2.959187 27 C 6.423532 3.626557 2.351142 2.646961 3.573201 28 C 7.602385 4.082314 1.346221 4.033412 4.572799 29 C 7.848039 3.620392 2.355802 4.946215 5.047406 30 C 6.926009 2.346963 3.614025 4.796701 4.630442 31 C 5.593398 1.355755 4.073021 3.684327 3.624070 32 H 7.990434 6.877594 6.529590 4.707145 3.122692 33 H 6.731209 3.350273 4.847958 4.242463 2.133606 34 H 4.078723 4.769511 5.746850 0.978721 3.233342 35 H 2.858691 2.264887 6.244095 3.361105 4.106098 36 H 2.451174 7.213673 10.600532 6.002527 6.791753 37 H 4.426988 8.676874 11.295940 6.500955 7.200581 38 H 6.776863 10.749101 12.581780 7.894611 8.699201 39 H 7.115727 9.692980 9.660295 5.725942 7.413797 40 H 4.911154 7.321459 7.916522 3.567964 5.589994 41 H 6.561847 4.514926 2.593094 2.248156 3.693873 42 H 8.886859 4.508634 2.599507 5.991044 6.010126 43 H 7.367731 2.559751 4.514045 5.766747 5.367455 44 H 4.110085 2.312885 6.126610 3.364782 2.072522 45 H 3.472008 3.844033 6.735882 2.718547 2.046182 46 H 4.221926 4.646855 5.538513 2.603281 5.143157 47 H 3.518569 4.379710 6.626969 3.932861 5.938333 48 H 4.645934 3.475780 4.927474 3.337081 5.216351 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425370 6.386694 0.000000 9 N 9.077153 11.152926 7.617036 0.000000 10 C 1.321581 1.358163 5.705329 9.840556 0.000000 11 C 2.203459 1.321926 5.619694 11.234686 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268895 4.341827 2.936434 9.933076 4.233642 14 C 4.598705 5.838929 2.467103 10.019529 5.690470 15 C 5.704055 6.832742 3.156643 10.327855 6.706622 16 C 4.708186 6.396348 1.304223 8.880048 5.965763 17 C 5.992435 7.999191 2.304994 7.760226 7.312915 18 C 5.202775 7.317330 1.376159 6.856218 6.506602 19 C 8.147463 10.283080 6.471359 1.163318 8.997932 20 C 5.569543 7.799455 2.454855 5.389543 6.791093 21 C 6.456258 8.713637 3.724396 4.831521 7.641280 22 C 7.168999 9.423193 4.867727 3.508992 8.243064 23 C 7.100839 9.303299 5.075133 2.592301 8.073227 24 C 6.302541 8.450120 4.238818 3.509437 7.269154 25 C 5.486498 7.659434 2.858236 4.832347 6.587828 26 C 3.959618 4.231511 4.394710 11.254137 4.543517 27 C 4.289030 4.257688 5.157694 11.404002 4.594867 28 C 5.353846 4.782524 6.512634 12.713151 5.406142 29 C 6.054550 5.257282 7.186386 13.811068 6.099020 30 C 5.826252 5.231697 6.663279 13.696182 6.059635 31 C 4.848682 4.738743 5.331457 12.483467 5.332404 32 H 2.100572 2.150610 6.330398 9.538930 1.081648 33 H 3.230984 2.150300 6.102717 12.178286 3.146632 34 H 3.239361 4.986409 1.873634 8.084749 4.352703 35 H 5.084336 6.086394 3.317776 10.925055 6.119330 36 H 6.856158 8.890903 3.348953 7.721971 8.165996 37 H 6.818409 9.037466 4.065943 5.637458 8.033579 38 H 7.989319 10.229620 5.828168 3.489828 9.034564 39 H 6.575432 8.599333 4.881095 3.491046 7.413925 40 H 5.105358 7.156200 2.511319 5.648468 6.174094 41 H 4.074573 4.326779 4.903109 10.588664 4.388502 42 H 6.991902 5.963134 8.262730 14.809053 6.906838 43 H 6.631296 5.922531 7.425801 14.614670 6.844052 44 H 3.262282 3.968156 4.053133 10.891617 4.125010 45 H 2.526141 4.200785 2.744772 9.134471 3.761672 46 H 5.590170 6.851042 2.959531 9.580966 6.574127 47 H 6.616996 7.836558 3.473137 10.541924 7.684213 48 H 6.029479 6.810233 4.157808 11.271599 6.880564 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323885 1.554238 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810785 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953080 2.505770 1.501871 2.481056 17 C 7.162050 4.732502 4.781468 3.914705 4.691982 18 C 6.617666 4.331328 4.226764 3.662040 4.345549 19 C 10.276580 8.882834 8.851085 8.889264 9.228545 20 C 7.318156 5.298785 5.225766 4.916220 5.464049 21 C 8.292587 6.322790 6.462319 6.129745 6.764066 22 C 9.163267 7.398766 7.523042 7.323996 7.872313 23 C 9.165357 7.597204 7.555395 7.514812 7.903343 24 C 8.293578 6.771884 6.533122 6.569728 6.831550 25 C 7.327779 5.581748 5.284434 5.209910 5.523926 26 C 3.187210 2.502791 1.520213 2.534748 3.001528 27 C 3.555854 3.558565 2.529320 3.631781 3.688249 28 C 4.184577 4.691411 3.804238 4.784252 4.697961 29 C 4.495115 5.048623 4.346950 5.135721 5.138530 30 C 4.203075 4.366668 3.844396 4.425732 4.666689 31 C 3.554317 3.092159 2.557097 3.118721 3.625423 32 H 3.131093 4.453658 5.157681 6.595072 7.551896 33 H 1.080665 2.847931 3.525236 4.801866 5.820936 34 H 4.360274 2.662464 1.921359 2.473355 3.050392 35 H 4.864631 2.745434 2.170177 1.093068 2.158276 36 H 8.080587 5.685863 5.840306 4.953290 5.697775 37 H 8.532660 6.468044 6.753795 6.299238 7.052737 38 H 9.994888 8.253506 8.483004 8.258007 8.858137 39 H 8.549768 7.241477 6.880629 7.045291 7.165098 40 H 6.793967 5.116299 4.578755 4.582250 4.736424 41 H 3.860269 3.802171 2.722792 3.875183 3.838266 42 H 5.319201 6.093754 5.431267 6.189509 6.109924 43 H 4.867436 5.049419 4.694512 5.099547 5.380122 44 H 2.728889 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752677 4.187708 46 H 5.986656 4.210570 2.772101 2.166400 1.092386 47 H 6.772991 4.711738 3.507612 2.172392 1.092959 48 H 5.769030 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032217 2.500760 3.716843 1.403169 22 C 5.971914 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760415 2.481901 3.717278 1.402952 26 C 3.850549 6.217455 5.715872 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420478 7.309296 28 C 6.129235 8.515844 7.875813 11.752683 8.693910 29 C 6.577102 8.976993 8.524247 12.810472 9.495459 30 C 5.864675 8.201586 7.933835 12.642360 9.045035 31 C 4.513856 6.829841 6.574511 11.406908 7.713146 32 H 6.755929 7.922120 7.025834 8.792075 7.098702 33 H 5.677229 7.564804 7.155648 11.189734 8.006912 34 H 2.414118 4.133192 3.109911 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824490 2.746921 2.727942 4.584454 2.163159 38 H 6.862469 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631259 2.673436 3.409732 40 H 3.766758 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648546 6.840816 42 H 7.644918 10.048518 9.604234 13.825683 10.568112 43 H 6.509879 8.765169 8.638857 13.542564 9.826034 44 H 3.360269 5.081037 4.953762 9.799818 6.063670 45 H 2.558332 3.871798 3.485468 8.044571 4.414994 46 H 2.756293 4.798088 4.169254 8.518661 5.050780 47 H 2.703064 4.532838 4.421248 9.433385 5.597161 48 H 3.435157 5.726935 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968315 9.000096 8.949856 7.850091 6.650121 27 C 8.627751 9.521522 9.269804 8.058639 6.990211 28 C 10.014051 10.905865 10.628789 9.396879 8.355504 29 C 10.780570 11.773512 11.623185 10.445103 9.320357 30 C 10.267465 11.363727 11.377371 10.291976 9.074167 31 C 8.911807 10.034682 10.111073 9.076994 7.824281 32 H 7.857759 8.289002 8.012319 7.262529 6.775615 33 H 9.011312 9.968470 10.027297 9.136160 8.088020 34 H 5.030851 5.921354 5.768619 4.661695 3.471565 35 H 6.797868 8.064044 8.383722 7.524546 6.151346 36 H 2.940019 4.261491 5.278810 5.290275 4.290413 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878630 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175353 8.952802 8.569355 7.307112 6.342392 42 H 11.859160 12.839657 12.659856 11.461980 10.360769 43 H 11.003044 12.152180 12.248667 11.208363 9.956997 44 H 7.009274 8.164468 8.485028 7.726635 6.497988 45 H 5.333813 6.431471 6.739754 6.042065 4.861273 46 H 6.415248 7.394214 7.256326 6.089868 4.862521 47 H 6.811410 7.960729 8.092713 7.110431 5.798614 48 H 7.818390 8.910809 8.889416 7.764964 6.488754 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510033 5.415693 6.192597 6.978565 7.052517 33 H 3.027603 3.504096 3.871760 3.856792 3.417809 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271858 8.290301 9.587220 10.018905 9.199185 37 H 8.272501 9.073955 10.447291 11.099692 10.461636 38 H 9.975711 10.540553 11.925866 12.764767 12.310680 39 H 8.076082 8.098265 9.380646 10.521393 10.511076 40 H 5.840839 6.068438 7.411620 8.423084 8.265744 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958906 4.029716 45 H 3.453155 4.465322 5.684105 6.108457 5.413439 46 H 3.330105 3.685633 4.786433 5.491668 5.258170 47 H 4.009353 4.749059 5.679861 6.002817 5.434002 48 H 2.665142 3.207540 3.967091 4.283922 3.886530 31 32 33 34 35 31 C 0.000000 32 H 6.367513 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980530 4.932079 0.000000 35 H 2.821924 7.100082 4.716076 3.479358 0.000000 36 H 7.828974 8.726823 8.489364 5.173016 5.219205 37 H 9.082143 8.318464 9.186211 5.559777 6.815246 38 H 10.966872 9.037739 10.804998 6.943635 8.936748 39 H 9.374894 7.315600 9.416682 4.961797 8.060793 40 H 7.074124 6.428909 7.512075 2.703585 5.604223 41 H 3.371227 5.059702 4.087944 3.175957 4.531262 42 H 3.392060 7.736269 4.618906 6.934167 6.071241 43 H 2.137743 7.857259 3.943006 6.552919 4.572523 44 H 2.796421 5.163136 2.685932 3.641472 2.566121 45 H 4.096027 4.612437 3.793749 2.552435 3.055009 46 H 4.260371 7.308496 6.156624 2.616858 3.063773 47 H 4.433686 8.528815 6.746335 3.864069 2.517577 48 H 3.080085 7.765530 5.621139 3.718297 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324868 0.000000 38 H 4.727034 2.462671 0.000000 39 H 6.304075 4.963808 4.307661 0.000000 40 H 4.757204 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732881 9.992853 7.244899 5.378722 42 H 11.087037 12.184219 13.835384 11.496066 9.443886 43 H 9.714277 11.113978 13.068405 11.479267 9.188699 44 H 5.967047 7.011937 8.965513 8.253123 6.074410 45 H 4.770644 5.427628 7.243602 6.627000 4.574450 46 H 5.814310 6.861338 8.425341 6.309381 3.968379 47 H 5.432834 7.012117 8.900825 7.515788 5.117378 48 H 6.732154 8.111852 9.907824 8.018693 5.635103 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955475 4.508711 0.000000 45 H 4.539957 7.164072 6.067122 1.773242 0.000000 46 H 3.523947 6.455651 6.093239 4.759040 4.400000 47 H 4.917065 6.926138 6.014924 4.912514 4.844433 48 H 3.562904 5.188876 4.586887 4.420660 4.745248 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970035313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426000997 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.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 3.33D-15 for 2624. 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 3.33D-15 for 2624. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2355 79. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000207 -0.000003045 -0.000001865 2 9 -0.000000503 -0.000001536 -0.000000993 3 9 0.000002201 0.000002689 0.000001271 4 8 0.000000607 0.000000882 0.000000201 5 7 -0.000002105 0.000000835 0.000000722 6 7 -0.000002077 0.000001307 0.000001308 7 7 -0.000002814 0.000002120 0.000001712 8 7 0.000000316 -0.000000929 -0.000000669 9 7 0.000000060 0.000001890 0.000001153 10 6 -0.000002787 0.000002319 0.000002222 11 6 -0.000002432 0.000001161 0.000001389 12 6 -0.000001410 -0.000000483 0.000000022 13 6 0.000000196 -0.000000082 -0.000000136 14 6 0.000000739 -0.000001317 -0.000000941 15 6 0.000002303 -0.000001027 -0.000001079 16 6 0.000000377 -0.000001685 -0.000001175 17 6 -0.000000425 -0.000002563 -0.000001623 18 6 0.000000041 -0.000001406 -0.000000837 19 6 0.000000142 0.000001317 0.000000864 20 6 0.000000007 -0.000000716 -0.000000411 21 6 -0.000000724 -0.000001089 -0.000000666 22 6 -0.000000572 -0.000000519 -0.000000183 23 6 -0.000000039 0.000000661 0.000000439 24 6 0.000000763 0.000001046 0.000000526 25 6 0.000000742 0.000000355 0.000000095 26 6 0.000000567 0.000000202 0.000000103 27 6 0.000001257 0.000001285 0.000000562 28 6 0.000001315 0.000001671 0.000000879 29 6 0.000001191 0.000000925 0.000000339 30 6 0.000000524 -0.000000172 -0.000000206 31 6 0.000000093 -0.000000443 -0.000000351 32 1 -0.000002976 0.000003055 0.000002510 33 1 -0.000002251 0.000000728 0.000000943 34 1 0.000000577 0.000000382 0.000000270 35 1 0.000000346 -0.000001985 -0.000001325 36 1 -0.000000668 -0.000003196 -0.000001896 37 1 -0.000001318 -0.000001936 -0.000000993 38 1 -0.000001252 -0.000000763 -0.000000253 39 1 0.000001356 0.000001881 0.000000957 40 1 0.000001314 0.000000695 0.000000161 41 1 0.000001464 0.000001873 0.000000933 42 1 0.000001375 0.000001221 0.000000543 43 1 0.000000161 -0.000000751 -0.000000510 44 1 -0.000001827 -0.000001024 -0.000000310 45 1 -0.000001699 -0.000000578 -0.000000035 46 1 0.000002721 -0.000000411 -0.000000797 47 1 0.000002724 -0.000001926 -0.000001763 48 1 0.000002608 -0.000000920 -0.000001108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003196 RMS 0.000001352 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 0.000000044 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= -2.23D-11 DEPred=-1.05D-11 R= 2.13D+00 Trust test= 2.13D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-2.40887468D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976484D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 -0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 -0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 -0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 -0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10826 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 -0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 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D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.127720D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995618 7.983395 6.705351 2 9 0 -2.015820 10.796386 2.824369 3 9 0 2.461922 9.478501 0.052751 4 8 0 1.049063 8.394233 4.505522 5 7 0 1.083580 11.158343 5.096596 6 7 0 2.107078 10.873412 5.928115 7 7 0 2.704417 12.485609 4.456996 8 7 0 -0.529294 7.361545 6.476197 9 7 0 3.815242 4.266421 11.913516 10 6 0 3.051366 11.696199 5.506312 11 6 0 1.457775 12.111899 4.225239 12 6 0 -0.144641 10.403713 5.144058 13 6 0 -0.084434 9.167517 4.203926 14 6 0 -1.387740 8.321466 4.371864 15 6 0 -1.376295 7.099204 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201484 7.296356 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016498 4.738410 11.211702 20 6 0 0.111993 6.451373 8.664039 21 6 0 -0.089770 6.418186 10.052230 22 6 0 0.857432 5.854171 10.892030 23 6 0 2.034938 5.317648 10.349718 24 6 0 2.252405 5.352664 8.964997 25 6 0 1.295648 5.915975 8.134337 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202558 9.324516 2.032185 28 6 0 1.349020 9.801979 0.737676 29 6 0 0.392156 10.601097 0.127937 30 6 0 -0.751291 10.927086 0.851524 31 6 0 -0.895472 10.448475 2.144773 32 1 0 4.023668 11.731612 5.978898 33 1 0 0.798726 12.498506 3.461024 34 1 0 0.851651 7.943409 5.351502 35 1 0 -2.242822 8.955944 4.124739 36 1 0 -2.739596 7.103871 8.978927 37 1 0 -0.985771 6.852620 10.484252 38 1 0 0.697627 5.833814 11.965116 39 1 0 3.164658 4.936631 8.549745 40 1 0 1.455234 5.938315 7.061679 41 1 0 1.971927 8.707472 2.479592 42 1 0 0.541106 10.957480 -0.885612 43 1 0 -1.532113 11.548535 0.425907 44 1 0 -0.974365 11.057405 4.872956 45 1 0 -0.277738 10.078345 6.177003 46 1 0 -0.497667 6.482882 3.650289 47 1 0 -2.273074 6.493706 3.600655 48 1 0 -1.346256 7.412244 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892335 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795726 0.000000 5 N 5.413710 3.860092 5.492000 2.826812 0.000000 6 N 5.915556 5.161149 6.049099 3.047867 1.349132 7 N 7.603647 5.272531 5.338434 4.413832 2.190396 8 N 2.553814 5.229124 7.395238 2.727859 4.349752 9 N 9.344982 12.619600 13.025936 8.920142 10.071294 10 C 7.196432 5.803349 5.916668 3.989208 2.080706 11 C 6.559589 3.969745 5.035152 3.750553 1.344824 12 C 4.052610 3.006070 5.794100 2.422946 1.442306 13 C 4.016748 2.878653 4.879846 1.404900 2.474775 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744746 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199872 7.172932 2.922787 4.249579 17 C 1.715008 6.301591 9.520812 4.941143 5.873331 18 C 2.541795 6.309951 8.755333 4.027015 5.291365 19 C 8.184294 11.505244 12.136647 7.887248 9.074483 20 C 3.980050 7.583434 9.425495 4.684663 5.985500 21 C 4.700578 8.667195 10.764118 5.997305 6.957309 22 C 6.075185 9.887781 11.541236 6.875762 7.859544 23 C 6.759742 10.151654 11.114070 6.677720 7.912907 24 C 6.290350 9.249820 9.823165 5.530469 7.073655 25 C 4.973047 7.935993 8.908638 4.401234 6.062612 26 C 5.254619 2.376096 3.627787 2.357450 2.959180 27 C 6.423533 3.626557 2.351142 2.646958 3.573191 28 C 7.602386 4.082313 1.346221 4.033410 4.572786 29 C 7.848042 3.620391 2.355802 4.946214 5.047392 30 C 6.926010 2.346963 3.614024 4.796700 4.630429 31 C 5.593399 1.355755 4.073021 3.684327 3.624061 32 H 7.990447 6.877581 6.529531 4.707144 3.122693 33 H 6.731191 3.350255 4.847987 4.242488 2.133606 34 H 4.078723 4.769514 5.746847 0.978721 3.233353 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213675 10.600532 6.002526 6.791754 37 H 4.426989 8.676871 11.295931 6.500948 7.200577 38 H 6.776864 10.749100 12.581769 7.894605 8.699203 39 H 7.115726 9.692987 9.660297 5.725949 7.413827 40 H 4.911152 7.321466 7.916528 3.567975 5.590025 41 H 6.561847 4.514926 2.593094 2.248153 3.693866 42 H 8.886862 4.508634 2.599507 5.991042 6.010111 43 H 7.367733 2.559750 4.514045 5.766746 5.367443 44 H 4.110070 2.312892 6.126613 3.364782 2.072521 45 H 3.472008 3.844043 6.735876 2.718545 2.046183 46 H 4.221931 4.646853 5.538519 2.603279 5.143159 47 H 3.518576 4.379709 6.626977 3.932860 5.938334 48 H 4.645937 3.475777 4.927483 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425388 6.386712 0.000000 9 N 9.077179 11.152967 7.617035 0.000000 10 C 1.321581 1.358163 5.705350 9.840598 0.000000 11 C 2.203459 1.321926 5.619707 11.234713 2.086501 12 C 2.430144 3.594924 3.343253 9.958544 3.466440 13 C 3.268889 4.341829 2.936435 9.933075 4.233638 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704050 6.832742 3.156640 10.327850 6.706619 16 C 4.708198 6.396355 1.304223 8.880048 5.965774 17 C 5.992452 7.999198 2.304994 7.760226 7.312932 18 C 5.202795 7.317347 1.376159 6.856218 6.506625 19 C 8.147489 10.283119 6.471359 1.163318 8.997973 20 C 5.569567 7.799480 2.454855 5.389543 6.791123 21 C 6.456276 8.713654 3.724395 4.831521 7.641304 22 C 7.169019 9.423215 4.867726 3.508992 8.243093 23 C 7.100866 9.303335 5.075132 2.592301 8.073265 24 C 6.302573 8.450166 4.238818 3.509436 7.269200 25 C 5.486530 7.659475 2.858236 4.832346 6.587871 26 C 3.959598 4.231500 4.394711 11.254136 4.543498 27 C 4.288999 4.257675 5.157695 11.403997 4.594838 28 C 5.353810 4.782501 6.512635 12.713145 5.406103 29 C 6.054517 5.257251 7.186388 13.811064 6.098981 30 C 5.826228 5.231667 6.663281 13.696180 6.059603 31 C 4.848665 4.738722 5.331459 12.483467 5.332381 32 H 2.100572 2.150610 6.330422 9.538983 1.081648 33 H 3.230984 2.150299 6.102727 12.178309 3.146632 34 H 3.239367 4.986428 1.873636 8.084747 4.352717 35 H 5.084337 6.086388 3.317777 10.925054 6.119328 36 H 6.856175 8.890908 3.348953 7.721970 8.166013 37 H 6.818421 9.037471 4.065941 5.637459 8.033593 38 H 7.989335 10.229636 5.828167 3.489829 9.034588 39 H 6.575469 8.599389 4.881095 3.491045 7.413979 40 H 5.105394 7.156249 2.511320 5.648467 6.174142 41 H 4.074540 4.326776 4.903109 10.588657 4.388475 42 H 6.991868 5.963099 8.262732 14.809048 6.906794 43 H 6.631275 5.922498 7.425803 14.614669 6.844020 44 H 3.262285 3.968152 4.053129 10.891615 4.125010 45 H 2.526148 4.200786 2.744777 9.134469 3.761677 46 H 5.590165 6.851048 2.959528 9.580960 6.574126 47 H 6.616995 7.836559 3.473134 10.541918 7.684213 48 H 6.029469 6.810229 4.157806 11.271594 6.880554 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413363 2.953080 2.505770 1.501871 2.481056 17 C 7.162048 4.732497 4.781466 3.914705 4.691984 18 C 6.617674 4.331327 4.226763 3.662040 4.345549 19 C 10.276605 8.882835 8.851084 8.889262 9.228541 20 C 7.318171 5.298785 5.225766 4.916219 5.464047 21 C 8.292592 6.322784 6.462314 6.129744 6.764066 22 C 9.163278 7.398761 7.523038 7.323995 7.872311 23 C 9.165381 7.597205 7.555395 7.514811 7.903339 24 C 8.293612 6.771891 6.533125 6.569727 6.831544 25 C 7.327810 5.581756 5.284438 5.209910 5.523921 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555858 3.558562 2.529320 3.631784 3.688254 28 C 4.184574 4.691408 3.804238 4.784255 4.697966 29 C 4.495103 5.048621 4.346950 5.135724 5.138535 30 C 4.203060 4.366668 3.844397 4.425734 4.666691 31 C 3.554305 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157675 6.595073 7.551892 33 H 1.080665 2.847929 3.525247 4.801867 5.820944 34 H 4.360294 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745435 2.170178 1.093068 2.158276 36 H 8.080582 5.685857 5.840304 4.953290 5.697778 37 H 8.532653 6.468032 6.753788 6.299236 7.052739 38 H 9.994892 8.253498 8.482998 8.258005 8.858137 39 H 8.549811 7.241488 6.880635 7.045291 7.165091 40 H 6.794007 5.116313 4.578764 4.582250 4.736416 41 H 3.860280 3.802167 2.722791 3.875185 3.838270 42 H 5.319188 6.093753 5.431267 6.189513 6.109929 43 H 4.867416 5.049420 4.694513 5.099549 5.380123 44 H 2.728882 1.090528 2.193458 2.811999 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187711 46 H 5.986665 4.210569 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769032 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205712 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202886 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752678 8.693908 29 C 6.577105 8.976994 8.524248 12.810469 9.495459 30 C 5.864678 8.201587 7.933836 12.642359 9.045035 31 C 4.513858 6.829841 6.574512 11.406908 7.713147 32 H 6.755943 7.922144 7.025864 8.792127 7.098740 33 H 5.677228 7.564793 7.155650 11.189755 8.006921 34 H 2.414120 4.133192 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611604 2.942187 37 H 4.824489 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409026 39 H 6.175169 5.882377 4.631258 2.673436 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110836 6.237090 9.648540 6.840813 42 H 7.644920 10.048519 9.604235 13.825679 10.568111 43 H 6.509881 8.765170 8.638859 13.542564 9.826035 44 H 3.360262 5.081024 4.953753 9.799816 6.063664 45 H 2.558337 3.871796 3.485468 8.044569 4.414993 46 H 2.756293 4.798092 4.169254 8.518656 5.050779 47 H 2.703064 4.532843 4.421249 9.433381 5.597159 48 H 3.435157 5.726938 5.397136 10.189865 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968311 9.000092 8.949855 7.850093 6.650124 27 C 8.627746 9.521516 9.269801 8.058640 6.990213 28 C 10.014045 10.905858 10.628785 9.396879 8.355506 29 C 10.780565 11.773507 11.623183 10.445105 9.320360 30 C 10.267463 11.363724 11.377371 10.291979 9.074170 31 C 8.911804 10.034679 10.111074 9.076997 7.824285 32 H 7.857792 8.289042 8.012368 7.262584 6.775665 33 H 9.011311 9.968474 10.027315 9.136190 8.088047 34 H 5.030847 5.921351 5.768618 4.661697 3.471569 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290273 4.290410 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175345 8.952795 8.569350 7.307112 6.342393 42 H 11.859156 12.839652 12.659853 11.461981 10.360772 43 H 11.003042 12.152178 12.248667 11.208366 9.957001 44 H 7.009261 8.164458 8.485025 7.726637 6.497990 45 H 5.333805 6.431464 6.739752 6.042069 4.861278 46 H 6.415248 7.394212 7.256322 6.089862 4.862515 47 H 6.811412 7.960730 8.092709 7.110423 5.798606 48 H 7.818390 8.910808 8.889412 7.764959 6.488749 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510009 5.415655 6.192547 6.978516 7.052479 33 H 3.027617 3.504123 3.871783 3.856803 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008922 5.062022 4.101708 36 H 7.271857 8.290300 9.587220 10.018906 9.199186 37 H 8.272494 9.073946 10.447283 11.099686 10.461630 38 H 9.975705 10.540544 11.925857 12.764760 12.310675 39 H 8.076087 8.098269 9.380649 10.521397 10.511081 40 H 5.840847 6.068444 7.411626 8.423090 8.265750 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738552 3.976416 4.906603 4.958911 4.029722 45 H 3.453155 4.465317 5.684101 6.108456 5.413441 46 H 3.330105 3.685636 4.786437 5.491671 5.258172 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665144 3.207546 3.967098 4.283928 3.886533 31 32 33 34 35 31 C 0.000000 32 H 6.367487 0.000000 33 H 2.967397 4.162700 0.000000 34 H 4.428420 4.980542 4.932101 0.000000 35 H 2.821926 7.100080 4.716066 3.479359 0.000000 36 H 7.828974 8.726849 8.489350 5.173015 5.219205 37 H 9.082138 8.318489 9.186196 5.559771 6.815244 38 H 10.966868 9.037774 10.804995 6.943630 8.936747 39 H 9.374900 7.315662 9.416723 4.961802 8.060794 40 H 7.074131 6.428962 7.512112 2.703594 5.604224 41 H 3.371227 5.059665 4.087976 3.175954 4.531265 42 H 3.392061 7.736215 4.618914 6.934166 6.071245 43 H 2.137743 7.857222 3.942993 6.552919 4.572526 44 H 2.796426 5.163138 2.685922 3.641471 2.566116 45 H 4.096031 4.612443 3.793745 2.552435 3.055017 46 H 4.260371 7.308492 6.156638 2.616854 3.063772 47 H 4.433687 8.528814 6.746338 3.864067 2.517577 48 H 3.080086 7.765517 5.621147 3.718295 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324872 0.000000 38 H 4.727036 2.462672 0.000000 39 H 6.304073 4.963808 4.307660 0.000000 40 H 4.757201 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732871 9.992843 7.244902 5.378729 42 H 11.087039 12.184212 13.835377 11.496069 9.443891 43 H 9.714279 11.113974 13.068402 11.479272 9.188704 44 H 5.967032 7.011918 8.965500 8.253131 6.074418 45 H 4.770641 5.427615 7.243592 6.627007 4.574461 46 H 5.814314 6.861340 8.425340 6.309373 3.968370 47 H 5.432840 7.012123 8.900827 7.515777 5.117366 48 H 6.732158 8.111853 9.907823 8.018686 5.635096 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464417 5.955480 4.508718 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523951 6.455655 6.093239 4.759035 4.400001 47 H 4.917070 6.926145 6.014927 4.912509 4.844438 48 H 3.562910 5.188882 4.586888 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327419 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970152156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426117573 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000008 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1346 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2790 2671. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000236 -0.000003017 -0.000001936 2 9 -0.000000478 -0.000001572 -0.000000817 3 9 0.000002082 0.000002698 0.000001342 4 8 0.000000638 0.000000667 0.000000504 5 7 -0.000001967 0.000000657 0.000000867 6 7 -0.000002325 0.000001532 0.000001399 7 7 -0.000002889 0.000002271 0.000001997 8 7 0.000000502 -0.000000860 -0.000000659 9 7 0.000000158 0.000001856 0.000001241 10 6 -0.000002688 0.000002163 0.000001970 11 6 -0.000002300 0.000001121 0.000001089 12 6 -0.000001437 -0.000000275 0.000000072 13 6 0.000000110 -0.000000194 -0.000000112 14 6 0.000000773 -0.000001243 -0.000000990 15 6 0.000002306 -0.000001172 -0.000001225 16 6 0.000000375 -0.000001585 -0.000001071 17 6 -0.000000350 -0.000002587 -0.000001544 18 6 -0.000000007 -0.000001428 -0.000000992 19 6 -0.000000149 0.000001433 0.000000643 20 6 0.000000016 -0.000000720 -0.000000505 21 6 -0.000000694 -0.000001152 -0.000000470 22 6 -0.000000651 -0.000000476 -0.000000178 23 6 0.000000182 0.000000581 0.000000422 24 6 0.000000785 0.000001042 0.000000640 25 6 0.000000813 0.000000360 0.000000092 26 6 0.000000449 0.000000232 -0.000000004 27 6 0.000001133 0.000001317 0.000000629 28 6 0.000001602 0.000001619 0.000000682 29 6 0.000001102 0.000000935 0.000000393 30 6 0.000000430 -0.000000144 -0.000000186 31 6 0.000000243 -0.000000543 -0.000000342 32 1 -0.000003002 0.000003046 0.000002555 33 1 -0.000002278 0.000000708 0.000000895 34 1 0.000000542 0.000000508 0.000000123 35 1 0.000000369 -0.000001946 -0.000001336 36 1 -0.000000743 -0.000003185 -0.000001905 37 1 -0.000001332 -0.000001959 -0.000000998 38 1 -0.000001279 -0.000000771 -0.000000271 39 1 0.000001343 0.000001911 0.000000930 40 1 0.000001321 0.000000688 0.000000185 41 1 0.000001465 0.000001886 0.000000909 42 1 0.000001396 0.000001225 0.000000497 43 1 0.000000183 -0.000000746 -0.000000515 44 1 -0.000001840 -0.000000995 -0.000000285 45 1 -0.000001716 -0.000000676 -0.000000110 46 1 0.000002705 -0.000000403 -0.000000787 47 1 0.000002734 -0.000001887 -0.000001747 48 1 0.000002603 -0.000000918 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003185 RMS 0.000001353 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 0.000000044 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= 3.50D-11 DEPred=-6.13D-12 R=-5.71D+00 Trust test=-5.71D+00 RLast= 5.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-2.88900528D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 -0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.871033D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995621 7.983387 6.705346 2 9 0 -2.015820 10.796393 2.824373 3 9 0 2.461903 9.478488 0.052735 4 8 0 1.049062 8.394236 4.505519 5 7 0 1.083587 11.158337 5.096602 6 7 0 2.107066 10.873410 5.928146 7 7 0 2.704446 12.485582 4.457016 8 7 0 -0.529292 7.361553 6.476196 9 7 0 3.815248 4.266437 11.913517 10 6 0 3.051369 11.696183 5.506350 11 6 0 1.457806 12.111877 4.225239 12 6 0 -0.144641 10.403717 5.144054 13 6 0 -0.084436 9.167520 4.203923 14 6 0 -1.387741 8.321470 4.371862 15 6 0 -1.376299 7.099208 3.446650 16 6 0 -1.519537 7.873714 5.799364 17 6 0 -2.201485 7.296349 8.061288 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016503 4.738423 11.211702 20 6 0 0.111995 6.451377 8.664037 21 6 0 -0.089777 6.418173 10.052226 22 6 0 0.857426 5.854162 10.892027 23 6 0 2.034943 5.317658 10.349718 24 6 0 2.252419 5.352691 8.964999 25 6 0 1.295661 5.915999 8.134338 26 6 0 0.061836 9.644873 2.768031 27 6 0 1.202549 9.324512 2.032175 28 6 0 1.349006 9.801972 0.737665 29 6 0 0.392142 10.601092 0.127929 30 6 0 -0.751300 10.927087 0.851521 31 6 0 -0.895476 10.448479 2.144772 32 1 0 4.023662 11.731596 5.978955 33 1 0 0.798775 12.498478 3.461005 34 1 0 0.851650 7.943415 5.351500 35 1 0 -2.242823 8.955949 4.124739 36 1 0 -2.739599 7.103858 8.978920 37 1 0 -0.985786 6.852590 10.484247 38 1 0 0.697614 5.833791 11.965112 39 1 0 3.164679 4.936673 8.549748 40 1 0 1.455254 5.938351 7.061681 41 1 0 1.971918 8.707466 2.479580 42 1 0 0.541088 10.957472 -0.885621 43 1 0 -1.532123 11.548537 0.425906 44 1 0 -0.974358 11.057416 4.872947 45 1 0 -0.277747 10.078350 6.176998 46 1 0 -0.497673 6.482885 3.650286 47 1 0 -2.273080 6.493712 3.600655 48 1 0 -1.346262 7.412248 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622499 4.241475 4.795728 0.000000 5 N 5.413714 3.860098 5.492016 2.826805 0.000000 6 N 5.915546 5.161156 6.049146 3.047875 1.349132 7 N 7.603651 5.272552 5.338458 4.413815 2.190396 8 N 2.553814 5.229121 7.395236 2.727857 4.349739 9 N 9.344982 12.619597 13.025943 8.920143 10.071275 10 C 7.196425 5.803364 5.916718 3.989204 2.080706 11 C 6.559601 3.969761 5.035151 3.750531 1.344824 12 C 4.052619 3.006065 5.794105 2.422946 1.442306 13 C 4.016751 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985707 5.900281 2.441551 3.831518 15 C 3.744740 3.803339 5.649020 2.946299 5.024929 16 C 1.735412 4.199871 7.172929 2.922786 4.249574 17 C 1.715008 6.301592 9.520811 4.941144 5.873331 18 C 2.541795 6.309950 8.755333 4.027016 5.291357 19 C 8.184294 11.505241 12.136653 7.887248 9.074464 20 C 3.980050 7.583432 9.425497 4.684663 5.985487 21 C 4.700577 8.667198 10.764127 5.997311 6.957309 22 C 6.075184 9.887782 11.541245 6.875768 7.859540 23 C 6.759743 10.151651 11.114075 6.677720 7.912890 24 C 6.290351 9.249813 9.823163 5.530463 7.073626 25 C 4.973048 7.935987 8.908634 4.401227 6.062584 26 C 5.254620 2.376095 3.627787 2.357451 2.959188 27 C 6.423533 3.626557 2.351142 2.646961 3.573203 28 C 7.602385 4.082314 1.346221 4.033412 4.572801 29 C 7.848040 3.620392 2.355802 4.946215 5.047408 30 C 6.926010 2.346963 3.614025 4.796701 4.630443 31 C 5.593400 1.355755 4.073021 3.684327 3.624071 32 H 7.990434 6.877596 6.529599 4.707146 3.122692 33 H 6.731213 3.350275 4.847953 4.242459 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233340 35 H 2.858691 2.264888 6.244095 3.361105 4.106098 36 H 2.451174 7.213676 10.600532 6.002528 6.791755 37 H 4.426988 8.676878 11.295943 6.500959 7.200588 38 H 6.776863 10.749104 12.581782 7.894613 8.699206 39 H 7.115728 9.692978 9.660290 5.725938 7.413789 40 H 4.911154 7.321456 7.916517 3.567959 5.589985 41 H 6.561847 4.514926 2.593094 2.248156 3.693874 42 H 8.886860 4.508634 2.599507 5.991044 6.010129 43 H 7.367733 2.559751 4.514045 5.766747 5.367457 44 H 4.110090 2.312884 6.126610 3.364782 2.072522 45 H 3.472010 3.844032 6.735883 2.718548 2.046182 46 H 4.221924 4.646854 5.538511 2.603282 5.143157 47 H 3.518566 4.379710 6.626967 3.932861 5.938333 48 H 4.645932 3.475780 4.927472 3.337082 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425368 6.386692 0.000000 9 N 9.077150 11.152921 7.617035 0.000000 10 C 1.321581 1.358163 5.705327 9.840551 0.000000 11 C 2.203459 1.321926 5.619693 11.234682 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268897 4.341827 2.936433 9.933076 4.233642 14 C 4.598706 5.838928 2.467103 10.019528 5.690470 15 C 5.704056 6.832741 3.156643 10.327855 6.706623 16 C 4.708186 6.396348 1.304223 8.880048 5.965762 17 C 5.992435 7.999193 2.304994 7.760226 7.312915 18 C 5.202774 7.317329 1.376160 6.856218 6.506600 19 C 8.147460 10.283076 6.471359 1.163318 8.997927 20 C 5.569541 7.799453 2.454855 5.389542 6.791090 21 C 6.456260 8.713640 3.724396 4.831520 7.641282 22 C 7.169000 9.423194 4.867728 3.508991 8.243065 23 C 7.100836 9.303295 5.075133 2.592300 8.073222 24 C 6.302534 8.450111 4.238818 3.509436 7.269145 25 C 5.486491 7.659426 2.858236 4.832346 6.587820 26 C 3.959621 4.231512 4.394710 11.254137 4.543520 27 C 4.289035 4.257689 5.157693 11.404001 4.594872 28 C 5.353852 4.782526 6.512633 12.713150 5.406148 29 C 6.054555 5.257285 7.186386 13.811068 6.099026 30 C 5.826256 5.231700 6.663279 13.696181 6.059640 31 C 4.848685 4.738745 5.331457 12.483467 5.332407 32 H 2.100572 2.150610 6.330396 9.538924 1.081648 33 H 3.230984 2.150299 6.102716 12.178283 3.146632 34 H 3.239361 4.986405 1.873634 8.084748 4.352702 35 H 5.084336 6.086394 3.317776 10.925054 6.119330 36 H 6.856158 8.890905 3.348953 7.721971 8.165997 37 H 6.818415 9.037474 4.065944 5.637458 8.033584 38 H 7.989322 10.229624 5.828168 3.489828 9.034567 39 H 6.575423 8.599320 4.881094 3.491046 7.413912 40 H 5.105348 7.156187 2.511318 5.648467 6.174081 41 H 4.074578 4.326779 4.903108 10.588663 4.388506 42 H 6.991908 5.963137 8.262730 14.809052 6.906844 43 H 6.631299 5.922534 7.425801 14.614669 6.844056 44 H 3.262281 3.968156 4.053134 10.891618 4.125010 45 H 2.526140 4.200784 2.744773 9.134472 3.761672 46 H 5.590172 6.851040 2.959532 9.580966 6.574127 47 H 6.616997 7.836557 3.473137 10.541924 7.684213 48 H 6.029481 6.810233 4.157808 11.271599 6.880565 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323884 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162052 4.732505 4.781469 3.914705 4.691981 18 C 6.617666 4.331330 4.226764 3.662041 4.345549 19 C 10.276576 8.882834 8.851084 8.889263 9.228546 20 C 7.318155 5.298786 5.225767 4.916220 5.464049 21 C 8.292591 6.322795 6.462321 6.129746 6.764066 22 C 9.163270 7.398769 7.523043 7.323997 7.872312 23 C 9.165355 7.597205 7.555395 7.514812 7.903343 24 C 8.293571 6.771882 6.533120 6.569728 6.831551 25 C 7.327773 5.581746 5.284432 5.209910 5.523927 26 C 3.187209 2.502791 1.520213 2.534748 3.001527 27 C 3.555853 3.558566 2.529320 3.631781 3.688248 28 C 4.184576 4.691412 3.804238 4.784252 4.697959 29 C 4.495115 5.048623 4.346950 5.135721 5.138529 30 C 4.203077 4.366668 3.844396 4.425731 4.666688 31 C 3.554318 3.092159 2.557097 3.118721 3.625422 32 H 3.131093 4.453658 5.157682 6.595073 7.551898 33 H 1.080665 2.847931 3.525233 4.801865 5.820934 34 H 4.360271 2.662464 1.921359 2.473356 3.050393 35 H 4.864632 2.745433 2.170177 1.093068 2.158276 36 H 8.080590 5.685866 5.840307 4.953290 5.697773 37 H 8.532668 6.468051 6.753799 6.299239 7.052736 38 H 9.994893 8.253511 8.483007 8.258007 8.858137 39 H 8.549757 7.241473 6.880626 7.045290 7.165100 40 H 6.793956 5.116294 4.578751 4.582249 4.736426 41 H 3.860266 3.802172 2.722792 3.875182 3.838264 42 H 5.319202 6.093755 5.431267 6.189509 6.109922 43 H 4.867438 5.049419 4.694512 5.099547 5.380121 44 H 2.728890 1.090528 2.193459 2.812004 4.226498 45 H 3.310097 1.091126 2.181744 2.752676 4.187708 46 H 5.986653 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032217 2.500760 3.716842 1.403169 22 C 5.971915 4.410206 3.771789 2.451260 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451290 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217456 5.715873 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420477 7.309295 28 C 6.129235 8.515844 7.875813 11.752682 8.693909 29 C 6.577102 8.976993 8.524247 12.810471 9.495459 30 C 5.864676 8.201588 7.933836 12.642360 9.045035 31 C 4.513857 6.829842 6.574512 11.406907 7.713147 32 H 6.755928 7.922119 7.025832 8.792069 7.098698 33 H 5.677229 7.564807 7.155649 11.189731 8.006912 34 H 2.414118 4.133192 3.109912 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026799 2.681294 4.593474 2.152925 41 H 4.889414 7.110837 6.237091 9.648545 6.840816 42 H 7.644917 10.048518 9.604234 13.825682 10.568112 43 H 6.509879 8.765170 8.638858 13.542564 9.826035 44 H 3.360271 5.081041 4.953764 9.799819 6.063672 45 H 2.558333 3.871801 3.485470 8.044572 4.414996 46 H 2.756293 4.798087 4.169254 8.518662 5.050781 47 H 2.703063 4.532836 4.421248 9.433385 5.597161 48 H 3.435157 5.726934 5.397136 10.189869 6.503152 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968318 9.000098 8.949856 7.850089 6.650119 27 C 8.627753 9.521523 9.269804 8.058637 6.990209 28 C 10.014052 10.905866 10.628788 9.396876 8.355502 29 C 10.780572 11.773514 11.623185 10.445101 9.320355 30 C 10.267468 11.363728 11.377371 10.291975 9.074165 31 C 8.911809 10.034684 10.111073 9.076992 7.824280 32 H 7.857759 8.289002 8.012314 7.262519 6.775606 33 H 9.011317 9.968473 10.027295 9.136153 8.088014 34 H 5.030852 5.921355 5.768619 4.661693 3.471563 35 H 6.797869 8.064044 8.383722 7.524546 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290413 37 H 1.085446 2.135551 3.391005 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175354 8.952804 8.569354 7.307110 6.342389 42 H 11.859162 12.839659 12.659855 11.461978 10.360767 43 H 11.003046 12.152182 12.248667 11.208361 9.956996 44 H 7.009279 8.164472 8.485029 7.726633 6.497986 45 H 5.333818 6.431475 6.739755 6.042064 4.861271 46 H 6.415248 7.394214 7.256327 6.089870 4.862523 47 H 6.811408 7.960728 8.092713 7.110433 5.798615 48 H 7.818390 8.910809 8.889417 7.764965 6.488755 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510037 5.415699 6.192605 6.978572 7.052522 33 H 3.027599 3.504091 3.871755 3.856789 3.417808 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271859 8.290301 9.587220 10.018906 9.199186 37 H 8.272505 9.073958 10.447295 11.099696 10.461640 38 H 9.975713 10.540555 11.925868 12.764770 12.310683 39 H 8.076078 8.098261 9.380642 10.521389 10.511073 40 H 5.840835 6.068433 7.411615 8.423080 8.265740 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738549 3.976414 4.906600 4.958906 4.029716 45 H 3.453155 4.465323 5.684106 6.108457 5.413439 46 H 3.330104 3.685631 4.786431 5.491666 5.258169 47 H 4.009353 4.749058 5.679859 6.002816 5.434001 48 H 2.665141 3.207539 3.967089 4.283920 3.886529 31 32 33 34 35 31 C 0.000000 32 H 6.367516 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428419 4.980529 4.932075 0.000000 35 H 2.821924 7.100082 4.716076 3.479358 0.000000 36 H 7.828975 8.726823 8.489369 5.173016 5.219205 37 H 9.082148 8.318469 9.186219 5.559780 6.815247 38 H 10.966875 9.037741 10.805004 6.943637 8.936749 39 H 9.374891 7.315586 9.416671 4.961793 8.060792 40 H 7.074121 6.428896 7.512064 2.703579 5.604222 41 H 3.371227 5.059708 4.087938 3.175956 4.531262 42 H 3.392060 7.736277 4.618903 6.934167 6.071241 43 H 2.137743 7.857264 3.943006 6.552919 4.572524 44 H 2.796420 5.163136 2.685934 3.641472 2.566122 45 H 4.096026 4.612436 3.793750 2.552436 3.055008 46 H 4.260370 7.308497 6.156620 2.616859 3.063773 47 H 4.433685 8.528815 6.746333 3.864069 2.517577 48 H 3.080084 7.765533 5.621136 3.718298 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324866 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304076 4.963808 4.307660 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732884 9.992856 7.244895 5.378716 42 H 11.087038 12.184223 13.835387 11.496062 9.443881 43 H 9.714279 11.113983 13.068409 11.479264 9.188695 44 H 5.967051 7.011945 8.965520 8.253120 6.074405 45 H 4.770647 5.427636 7.243608 6.626996 4.574445 46 H 5.814308 6.861338 8.425340 6.309384 3.968382 47 H 5.432831 7.012115 8.900823 7.515791 5.117382 48 H 6.732153 8.111852 9.907823 8.018694 5.635105 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464417 5.955474 4.508711 0.000000 45 H 4.539958 7.164073 6.067122 1.773242 0.000000 46 H 3.523945 6.455649 6.093237 4.759040 4.400001 47 H 4.917064 6.926137 6.014924 4.912515 4.844432 48 H 3.562903 5.188874 4.586885 4.420659 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327417 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969578991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425544723 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3304. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2445 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2298 2124. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000193 -0.000003051 -0.000001855 2 9 -0.000000495 -0.000001544 -0.000000994 3 9 0.000002197 0.000002691 0.000001274 4 8 0.000000611 0.000000880 0.000000195 5 7 -0.000002185 0.000000723 0.000000793 6 7 -0.000002085 0.000001328 0.000001291 7 7 -0.000002708 0.000002067 0.000001854 8 7 0.000000355 -0.000000936 -0.000000675 9 7 0.000000046 0.000001900 0.000001141 10 6 -0.000002773 0.000002414 0.000002092 11 6 -0.000002398 0.000001194 0.000001375 12 6 -0.000001412 -0.000000472 0.000000020 13 6 0.000000217 -0.000000078 -0.000000121 14 6 0.000000736 -0.000001334 -0.000000937 15 6 0.000002302 -0.000001034 -0.000001083 16 6 0.000000347 -0.000001670 -0.000001165 17 6 -0.000000438 -0.000002555 -0.000001639 18 6 0.000000019 -0.000001408 -0.000000827 19 6 0.000000245 0.000001253 0.000000956 20 6 0.000000010 -0.000000718 -0.000000392 21 6 -0.000000752 -0.000001074 -0.000000681 22 6 -0.000000652 -0.000000478 -0.000000165 23 6 -0.000000046 0.000000665 0.000000426 24 6 0.000000768 0.000001052 0.000000440 25 6 0.000000739 0.000000359 0.000000072 26 6 0.000000555 0.000000207 0.000000089 27 6 0.000001265 0.000001283 0.000000558 28 6 0.000001339 0.000001661 0.000000881 29 6 0.000001174 0.000000933 0.000000343 30 6 0.000000526 -0.000000174 -0.000000205 31 6 0.000000079 -0.000000433 -0.000000347 32 1 -0.000003007 0.000003043 0.000002503 33 1 -0.000002299 0.000000744 0.000000903 34 1 0.000000566 0.000000382 0.000000275 35 1 0.000000345 -0.000001978 -0.000001328 36 1 -0.000000658 -0.000003195 -0.000001901 37 1 -0.000001306 -0.000001939 -0.000000998 38 1 -0.000001251 -0.000000763 -0.000000231 39 1 0.000001367 0.000001872 0.000000955 40 1 0.000001311 0.000000693 0.000000170 41 1 0.000001462 0.000001874 0.000000934 42 1 0.000001378 0.000001223 0.000000536 43 1 0.000000162 -0.000000752 -0.000000509 44 1 -0.000001826 -0.000001023 -0.000000314 45 1 -0.000001697 -0.000000579 -0.000000036 46 1 0.000002721 -0.000000411 -0.000000796 47 1 0.000002727 -0.000001924 -0.000001764 48 1 0.000002608 -0.000000919 -0.000001110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003195 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000043 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= -4.68D-11 DEPred=-8.87D-12 R= 5.28D+00 Trust test= 5.28D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-2.65644404D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976482D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 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2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 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0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.603503D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995619 7.983393 6.705351 2 9 0 -2.015820 10.796386 2.824369 3 9 0 2.461921 9.478500 0.052750 4 8 0 1.049063 8.394233 4.505522 5 7 0 1.083581 11.158343 5.096596 6 7 0 2.107077 10.873411 5.928117 7 7 0 2.704420 12.485606 4.456996 8 7 0 -0.529294 7.361546 6.476197 9 7 0 3.815243 4.266423 11.913516 10 6 0 3.051367 11.696196 5.506314 11 6 0 1.457778 12.111897 4.225239 12 6 0 -0.144641 10.403713 5.144057 13 6 0 -0.084435 9.167517 4.203926 14 6 0 -1.387741 8.321466 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201484 7.296355 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738412 11.211702 20 6 0 0.111993 6.451373 8.664039 21 6 0 -0.089771 6.418183 10.052229 22 6 0 0.857431 5.854170 10.892029 23 6 0 2.034939 5.317649 10.349718 24 6 0 2.252407 5.352668 8.964998 25 6 0 1.295650 5.915979 8.134337 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202558 9.324516 2.032184 28 6 0 1.349019 9.801978 0.737675 29 6 0 0.392156 10.601096 0.127937 30 6 0 -0.751291 10.927087 0.851523 31 6 0 -0.895472 10.448476 2.144773 32 1 0 4.023668 11.731609 5.978901 33 1 0 0.798730 12.498504 3.461022 34 1 0 0.851650 7.943410 5.351502 35 1 0 -2.242823 8.955944 4.124739 36 1 0 -2.739596 7.103869 8.978926 37 1 0 -0.985774 6.852615 10.484251 38 1 0 0.697625 5.833811 11.965115 39 1 0 3.164661 4.936637 8.549745 40 1 0 1.455237 5.938320 7.061679 41 1 0 1.971926 8.707471 2.479591 42 1 0 0.541105 10.957479 -0.885612 43 1 0 -1.532114 11.548535 0.425906 44 1 0 -0.974364 11.057406 4.872955 45 1 0 -0.277739 10.078346 6.177003 46 1 0 -0.497669 6.482883 3.650289 47 1 0 -2.273075 6.493707 3.600655 48 1 0 -1.346257 7.412244 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892336 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413711 3.860093 5.492001 2.826812 0.000000 6 N 5.915556 5.161150 6.049101 3.047868 1.349132 7 N 7.603648 5.272533 5.338434 4.413830 2.190396 8 N 2.553814 5.229124 7.395237 2.727859 4.349751 9 N 9.344982 12.619600 13.025935 8.920142 10.071292 10 C 7.196432 5.803350 5.916670 3.989207 2.080706 11 C 6.559591 3.969746 5.035151 3.750551 1.344824 12 C 4.052612 3.006070 5.794100 2.422946 1.442306 13 C 4.016749 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744745 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199873 7.172932 2.922787 4.249579 17 C 1.715008 6.301592 9.520812 4.941143 5.873332 18 C 2.541795 6.309951 8.755333 4.027015 5.291365 19 C 8.184294 11.505244 12.136647 7.887247 9.074480 20 C 3.980050 7.583434 9.425495 4.684663 5.985499 21 C 4.700578 8.667196 10.764119 5.997306 6.957310 22 C 6.075185 9.887781 11.541236 6.875763 7.859544 23 C 6.759742 10.151654 11.114070 6.677720 7.912905 24 C 6.290350 9.249819 9.823164 5.530468 7.073651 25 C 4.973047 7.935992 8.908636 4.401233 6.062609 26 C 5.254619 2.376096 3.627787 2.357450 2.959180 27 C 6.423533 3.626557 2.351142 2.646958 3.573192 28 C 7.602387 4.082313 1.346221 4.033410 4.572786 29 C 7.848042 3.620391 2.355802 4.946214 5.047393 30 C 6.926011 2.346963 3.614024 4.796700 4.630430 31 C 5.593399 1.355755 4.073021 3.684327 3.624062 32 H 7.990447 6.877582 6.529535 4.707144 3.122693 33 H 6.731194 3.350257 4.847984 4.242486 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233352 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213675 10.600532 6.002526 6.791755 37 H 4.426989 8.676873 11.295932 6.500950 7.200580 38 H 6.776864 10.749102 12.581770 7.894606 8.699204 39 H 7.115727 9.692986 9.660294 5.725946 7.413822 40 H 4.911152 7.321464 7.916525 3.567972 5.590019 41 H 6.561847 4.514926 2.593094 2.248153 3.693866 42 H 8.886862 4.508634 2.599507 5.991042 6.010112 43 H 7.367734 2.559750 4.514045 5.766746 5.367444 44 H 4.110073 2.312891 6.126612 3.364782 2.072521 45 H 3.472009 3.844042 6.735876 2.718545 2.046183 46 H 4.221930 4.646853 5.538518 2.603279 5.143159 47 H 3.518575 4.379709 6.626976 3.932860 5.938334 48 H 4.645937 3.475777 4.927482 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425386 6.386711 0.000000 9 N 9.077175 11.152962 7.617035 0.000000 10 C 1.321581 1.358163 5.705348 9.840593 0.000000 11 C 2.203459 1.321926 5.619706 11.234709 2.086501 12 C 2.430144 3.594924 3.343252 9.958543 3.466441 13 C 3.268889 4.341828 2.936435 9.933075 4.233638 14 C 4.598706 5.838929 2.467103 10.019527 5.690471 15 C 5.704050 6.832742 3.156641 10.327851 6.706619 16 C 4.708197 6.396355 1.304223 8.880048 5.965773 17 C 5.992451 7.999199 2.304994 7.760226 7.312931 18 C 5.202794 7.317346 1.376160 6.856218 6.506623 19 C 8.147486 10.283115 6.471358 1.163318 8.997968 20 C 5.569565 7.799478 2.454855 5.389542 6.791120 21 C 6.456276 8.713654 3.724395 4.831521 7.641303 22 C 7.169018 9.423214 4.867727 3.508992 8.243091 23 C 7.100863 9.303331 5.075132 2.592301 8.073261 24 C 6.302568 8.450159 4.238818 3.509436 7.269194 25 C 5.486525 7.659470 2.858236 4.832346 6.587865 26 C 3.959599 4.231500 4.394711 11.254135 4.543499 27 C 4.289001 4.257675 5.157694 11.403996 4.594839 28 C 5.353812 4.782502 6.512634 12.713144 5.406105 29 C 6.054519 5.257253 7.186388 13.811064 6.098983 30 C 5.826230 5.231669 6.663281 13.696180 6.059605 31 C 4.848666 4.738724 5.331459 12.483466 5.332383 32 H 2.100572 2.150609 6.330420 9.538977 1.081648 33 H 3.230984 2.150299 6.102726 12.178306 3.146632 34 H 3.239366 4.986426 1.873636 8.084747 4.352715 35 H 5.084337 6.086388 3.317776 10.925054 6.119328 36 H 6.856175 8.890909 3.348953 7.721971 8.166013 37 H 6.818423 9.037473 4.065942 5.637459 8.033595 38 H 7.989335 10.229636 5.828167 3.489829 9.034588 39 H 6.575462 8.599380 4.881095 3.491045 7.413970 40 H 5.105388 7.156241 2.511319 5.648467 6.174134 41 H 4.074542 4.326775 4.903109 10.588657 4.388476 42 H 6.991870 5.963101 8.262732 14.809047 6.906797 43 H 6.631276 5.922500 7.425802 14.614668 6.844022 44 H 3.262285 3.968153 4.053129 10.891615 4.125010 45 H 2.526148 4.200786 2.744777 9.134469 3.761677 46 H 5.590165 6.851047 2.959528 9.580961 6.574125 47 H 6.616995 7.836558 3.473134 10.541919 7.684213 48 H 6.029470 6.810229 4.157806 11.271595 6.880554 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323890 1.554237 0.000000 14 C 4.741923 2.545060 1.562885 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413363 2.953080 2.505770 1.501871 2.481056 17 C 7.162049 4.732499 4.781467 3.914705 4.691984 18 C 6.617674 4.331327 4.226763 3.662040 4.345549 19 C 10.276602 8.882835 8.851083 8.889262 9.228542 20 C 7.318170 5.298785 5.225766 4.916219 5.464047 21 C 8.292593 6.322785 6.462315 6.129744 6.764066 22 C 9.163278 7.398762 7.523038 7.323995 7.872312 23 C 9.165378 7.597205 7.555394 7.514811 7.903340 24 C 8.293607 6.771889 6.533124 6.569727 6.831545 25 C 7.327806 5.581754 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555857 3.558562 2.529320 3.631784 3.688253 28 C 4.184573 4.691408 3.804238 4.784255 4.697966 29 C 4.495104 5.048621 4.346950 5.135724 5.138535 30 C 4.203061 4.366668 3.844397 4.425734 4.666691 31 C 3.554306 3.092160 2.557097 3.118722 3.625424 32 H 3.131093 4.453658 5.157675 6.595073 7.551892 33 H 1.080665 2.847930 3.525246 4.801867 5.820943 34 H 4.360292 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080584 5.685859 5.840305 4.953290 5.697778 37 H 8.532656 6.468035 6.753789 6.299237 7.052738 38 H 9.994893 8.253500 8.482999 8.258005 8.858137 39 H 8.549804 7.241485 6.880633 7.045291 7.165092 40 H 6.794001 5.116309 4.578761 4.582250 4.736418 41 H 3.860278 3.802167 2.722791 3.875185 3.838270 42 H 5.319189 6.093753 5.431267 6.189513 6.109928 43 H 4.867418 5.049420 4.694513 5.099549 5.380123 44 H 2.728883 1.090528 2.193458 2.811999 4.226494 45 H 3.310095 1.091126 2.181745 2.752682 4.187711 46 H 5.986664 4.210569 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201588 7.933837 12.642358 9.045035 31 C 4.513858 6.829842 6.574512 11.406907 7.713147 32 H 6.755942 7.922143 7.025861 8.792121 7.098736 33 H 5.677229 7.564795 7.155650 11.189752 8.006921 34 H 2.414120 4.133192 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611604 2.942187 37 H 4.824489 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077765 4.648322 2.672958 3.409025 39 H 6.175169 5.882377 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110836 6.237090 9.648540 6.840813 42 H 7.644920 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765171 8.638859 13.542564 9.826035 44 H 3.360263 5.081026 4.953755 9.799816 6.063665 45 H 2.558338 3.871798 3.485469 8.044569 4.414994 46 H 2.756293 4.798091 4.169254 8.518657 5.050779 47 H 2.703064 4.532842 4.421249 9.433381 5.597160 48 H 3.435157 5.726937 5.397136 10.189865 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850092 6.650123 27 C 8.627746 9.521516 9.269801 8.058639 6.990212 28 C 10.014045 10.905859 10.628784 9.396878 8.355504 29 C 10.780566 11.773508 11.623182 10.445103 9.320359 30 C 10.267463 11.363724 11.377371 10.291978 9.074169 31 C 8.911805 10.034680 10.111073 9.076996 7.824284 32 H 7.857791 8.289039 8.012363 7.262577 6.775658 33 H 9.011312 9.968475 10.027313 9.136186 8.088043 34 H 5.030847 5.921351 5.768618 4.661696 3.471568 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175346 8.952795 8.569350 7.307111 6.342392 42 H 11.859157 12.839652 12.659853 11.461980 10.360770 43 H 11.003043 12.152179 12.248667 11.208365 9.957000 44 H 7.009264 8.164460 8.485025 7.726636 6.497989 45 H 5.333807 6.431465 6.739752 6.042068 4.861277 46 H 6.415248 7.394213 7.256323 6.089863 4.862516 47 H 6.811412 7.960729 8.092709 7.110424 5.798607 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510011 5.415657 6.192550 6.978519 7.052482 33 H 3.027615 3.504120 3.871781 3.856802 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008922 5.062022 4.101708 36 H 7.271858 8.290300 9.587220 10.018907 9.199186 37 H 8.272496 9.073948 10.447284 11.099687 10.461632 38 H 9.975706 10.540546 11.925858 12.764761 12.310676 39 H 8.076085 8.098267 9.380647 10.521395 10.511079 40 H 5.840844 6.068442 7.411624 8.423088 8.265748 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906603 4.958911 4.029722 45 H 3.453155 4.465318 5.684102 6.108456 5.413441 46 H 3.330105 3.685636 4.786436 5.491670 5.258171 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207546 3.967098 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367489 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980540 4.932099 0.000000 35 H 2.821926 7.100080 4.716067 3.479359 0.000000 36 H 7.828974 8.726848 8.489353 5.173015 5.219205 37 H 9.082140 8.318490 9.186200 5.559773 6.815245 38 H 10.966869 9.037773 10.804997 6.943631 8.936747 39 H 9.374898 7.315652 9.416717 4.961800 8.060793 40 H 7.074129 6.428953 7.512106 2.703591 5.604223 41 H 3.371227 5.059667 4.087973 3.175954 4.531265 42 H 3.392061 7.736218 4.618913 6.934166 6.071245 43 H 2.137743 7.857225 3.942994 6.552919 4.572526 44 H 2.796426 5.163138 2.685923 3.641471 2.566117 45 H 4.096031 4.612443 3.793745 2.552435 3.055016 46 H 4.260370 7.308492 6.156636 2.616855 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765518 5.621146 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727036 2.462672 0.000000 39 H 6.304073 4.963808 4.307660 0.000000 40 H 4.757202 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732873 9.992844 7.244900 5.378726 42 H 11.087039 12.184214 13.835378 11.496067 9.443889 43 H 9.714279 11.113976 13.068403 11.479270 9.188703 44 H 5.967035 7.011922 8.965503 8.253128 6.074415 45 H 4.770642 5.427618 7.243594 6.627005 4.574459 46 H 5.814314 6.861340 8.425340 6.309374 3.968371 47 H 5.432839 7.012122 8.900827 7.515779 5.117368 48 H 6.732157 8.111853 9.907823 8.018687 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523950 6.455654 6.093238 4.759035 4.400001 47 H 4.917070 6.926144 6.014927 4.912510 4.844437 48 H 3.562910 5.188881 4.586887 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970319127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426284552 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000011 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 4.44D-15 for 2005. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2005. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2199 1151. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000275 -0.000003000 -0.000001956 2 9 -0.000000465 -0.000001575 -0.000000829 3 9 0.000002087 0.000002699 0.000001336 4 8 0.000000616 0.000000660 0.000000520 5 7 -0.000001830 0.000000626 0.000000950 6 7 -0.000002463 0.000001575 0.000001304 7 7 -0.000002812 0.000002336 0.000001997 8 7 0.000000451 -0.000000858 -0.000000619 9 7 0.000000106 0.000001888 0.000001195 10 6 -0.000002682 0.000002110 0.000001996 11 6 -0.000002457 0.000001047 0.000001080 12 6 -0.000001392 -0.000000207 0.000000090 13 6 0.000000100 -0.000000188 -0.000000136 14 6 0.000000768 -0.000001243 -0.000000998 15 6 0.000002309 -0.000001182 -0.000001239 16 6 0.000000446 -0.000001605 -0.000001037 17 6 -0.000000318 -0.000002603 -0.000001515 18 6 0.000000058 -0.000001423 -0.000001067 19 6 0.000000122 0.000001270 0.000000884 20 6 0.000000011 -0.000000725 -0.000000509 21 6 -0.000000701 -0.000001141 -0.000000537 22 6 -0.000000821 -0.000000395 -0.000000113 23 6 0.000000090 0.000000636 0.000000321 24 6 0.000000794 0.000001057 0.000000453 25 6 0.000000741 0.000000396 0.000000098 26 6 0.000000463 0.000000231 -0.000000028 27 6 0.000001080 0.000001327 0.000000674 28 6 0.000001635 0.000001598 0.000000685 29 6 0.000001092 0.000000948 0.000000379 30 6 0.000000398 -0.000000139 -0.000000163 31 6 0.000000269 -0.000000574 -0.000000314 32 1 -0.000002977 0.000003051 0.000002565 33 1 -0.000002270 0.000000718 0.000000890 34 1 0.000000544 0.000000518 0.000000106 35 1 0.000000372 -0.000001951 -0.000001334 36 1 -0.000000760 -0.000003186 -0.000001897 37 1 -0.000001318 -0.000001968 -0.000000990 38 1 -0.000001258 -0.000000784 -0.000000236 39 1 0.000001376 0.000001892 0.000000944 40 1 0.000001329 0.000000680 0.000000210 41 1 0.000001465 0.000001889 0.000000901 42 1 0.000001400 0.000001228 0.000000484 43 1 0.000000184 -0.000000743 -0.000000523 44 1 -0.000001825 -0.000001009 -0.000000274 45 1 -0.000001719 -0.000000677 -0.000000132 46 1 0.000002699 -0.000000400 -0.000000787 47 1 0.000002733 -0.000001886 -0.000001747 48 1 0.000002603 -0.000000920 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003186 RMS 0.000001353 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 0.000000046 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= 4.55D-11 DEPred=-7.60D-12 R=-5.98D+00 Trust test=-5.98D+00 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-3.02022674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 -0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 -0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 -0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 -0.00000 0.00000 -0.00000 -0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 -0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06120 0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05364 -0.00000 0.00000 -0.00000 -0.00000 -3.05365 D13 0.09598 -0.00000 0.00000 -0.00000 -0.00000 0.09598 D14 -1.55612 -0.00000 0.00000 -0.00002 -0.00002 -1.55614 D15 2.58756 -0.00000 0.00000 -0.00002 -0.00002 2.58754 D16 0.53857 -0.00000 0.00000 -0.00002 -0.00002 0.53855 D17 1.47769 -0.00000 0.00000 -0.00002 -0.00002 1.47768 D18 -0.66181 -0.00000 0.00000 -0.00002 -0.00002 -0.66183 D19 -2.71081 -0.00000 0.00000 -0.00002 -0.00002 -2.71082 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00877 D27 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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-0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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=-9.094336D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995621 7.983385 6.705346 2 9 0 -2.015821 10.796394 2.824373 3 9 0 2.461901 9.478487 0.052734 4 8 0 1.049062 8.394237 4.505518 5 7 0 1.083588 11.158336 5.096603 6 7 0 2.107065 10.873408 5.928149 7 7 0 2.704450 12.485578 4.457019 8 7 0 -0.529292 7.361554 6.476196 9 7 0 3.815249 4.266441 11.913518 10 6 0 3.051370 11.696180 5.506354 11 6 0 1.457810 12.111875 4.225240 12 6 0 -0.144641 10.403718 5.144053 13 6 0 -0.084436 9.167520 4.203922 14 6 0 -1.387742 8.321471 4.371862 15 6 0 -1.376300 7.099209 3.446650 16 6 0 -1.519538 7.873714 5.799363 17 6 0 -2.201485 7.296347 8.061287 18 6 0 -0.888085 7.035865 7.764221 19 6 0 3.016504 4.738426 11.211703 20 6 0 0.111995 6.451377 8.664036 21 6 0 -0.089778 6.418171 10.052225 22 6 0 0.857425 5.854161 10.892026 23 6 0 2.034943 5.317660 10.349718 24 6 0 2.252421 5.352695 8.964999 25 6 0 1.295662 5.916002 8.134338 26 6 0 0.061835 9.644873 2.768030 27 6 0 1.202548 9.324512 2.032175 28 6 0 1.349005 9.801971 0.737664 29 6 0 0.392141 10.601092 0.127929 30 6 0 -0.751301 10.927087 0.851521 31 6 0 -0.895477 10.448479 2.144772 32 1 0 4.023662 11.731591 5.978961 33 1 0 0.798780 12.498476 3.461005 34 1 0 0.851649 7.943416 5.351500 35 1 0 -2.242824 8.955950 4.124739 36 1 0 -2.739599 7.103856 8.978919 37 1 0 -0.985789 6.852587 10.484246 38 1 0 0.697612 5.833789 11.965111 39 1 0 3.164682 4.936680 8.549749 40 1 0 1.455257 5.938355 7.061681 41 1 0 1.971917 8.707465 2.479579 42 1 0 0.541086 10.957472 -0.885622 43 1 0 -1.532124 11.548538 0.425906 44 1 0 -0.974357 11.057417 4.872946 45 1 0 -0.277749 10.078350 6.176998 46 1 0 -0.497674 6.482886 3.650285 47 1 0 -2.273081 6.493713 3.600655 48 1 0 -1.346264 7.412249 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892338 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622499 4.241475 4.795728 0.000000 5 N 5.413715 3.860100 5.492018 2.826804 0.000000 6 N 5.915545 5.161157 6.049150 3.047875 1.349132 7 N 7.603653 5.272555 5.338460 4.413813 2.190396 8 N 2.553814 5.229121 7.395236 2.727857 4.349737 9 N 9.344982 12.619597 13.025943 8.920143 10.071272 10 C 7.196425 5.803366 5.916723 3.989203 2.080706 11 C 6.559603 3.969764 5.035150 3.750528 1.344824 12 C 4.052620 3.006065 5.794105 2.422946 1.442306 13 C 4.016752 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900281 2.441551 3.831517 15 C 3.744739 3.803339 5.649020 2.946299 5.024929 16 C 1.735412 4.199871 7.172929 2.922786 4.249574 17 C 1.715008 6.301593 9.520811 4.941144 5.873331 18 C 2.541795 6.309950 8.755333 4.027016 5.291356 19 C 8.184294 11.505241 12.136654 7.887249 9.074461 20 C 3.980050 7.583432 9.425497 4.684663 5.985485 21 C 4.700577 8.667198 10.764127 5.997312 6.957308 22 C 6.075184 9.887782 11.541246 6.875768 7.859538 23 C 6.759743 10.151651 11.114075 6.677720 7.912887 24 C 6.290351 9.249812 9.823163 5.530462 7.073621 25 C 4.973048 7.935986 8.908633 4.401226 6.062579 26 C 5.254620 2.376095 3.627787 2.357451 2.959189 27 C 6.423533 3.626557 2.351142 2.646960 3.573204 28 C 7.602385 4.082314 1.346221 4.033412 4.572803 29 C 7.848040 3.620392 2.355802 4.946215 5.047410 30 C 6.926010 2.346963 3.614025 4.796701 4.630445 31 C 5.593400 1.355755 4.073021 3.684327 3.624073 32 H 7.990433 6.877599 6.529605 4.707145 3.122692 33 H 6.731216 3.350278 4.847950 4.242456 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233339 35 H 2.858691 2.264888 6.244094 3.361105 4.106098 36 H 2.451174 7.213676 10.600532 6.002528 6.791756 37 H 4.426988 8.676879 11.295945 6.500960 7.200589 38 H 6.776863 10.749105 12.581784 7.894614 8.699205 39 H 7.115728 9.692976 9.660289 5.725937 7.413783 40 H 4.911154 7.321455 7.916515 3.567957 5.589979 41 H 6.561847 4.514926 2.593094 2.248156 3.693875 42 H 8.886860 4.508634 2.599507 5.991044 6.010131 43 H 7.367733 2.559751 4.514045 5.766747 5.367459 44 H 4.110093 2.312884 6.126610 3.364782 2.072522 45 H 3.472011 3.844031 6.735884 2.718549 2.046182 46 H 4.221924 4.646854 5.538510 2.603282 5.143157 47 H 3.518565 4.379710 6.626966 3.932861 5.938333 48 H 4.645931 3.475780 4.927472 3.337082 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425365 6.386689 0.000000 9 N 9.077145 11.152914 7.617036 0.000000 10 C 1.321581 1.358163 5.705323 9.840543 0.000000 11 C 2.203459 1.321926 5.619691 11.234677 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268897 4.341826 2.936433 9.933076 4.233642 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704056 6.832741 3.156644 10.327857 6.706623 16 C 4.708184 6.396347 1.304223 8.880049 5.965760 17 C 5.992433 7.999192 2.304994 7.760226 7.312913 18 C 5.202771 7.317327 1.376159 6.856218 6.506597 19 C 8.147455 10.283069 6.471359 1.163318 8.997920 20 C 5.569537 7.799449 2.454855 5.389543 6.791085 21 C 6.456258 8.713638 3.724396 4.831521 7.641278 22 C 7.168997 9.423190 4.867728 3.508992 8.243060 23 C 7.100831 9.303289 5.075133 2.592301 8.073215 24 C 6.302528 8.450103 4.238818 3.509437 7.269136 25 C 5.486485 7.659418 2.858236 4.832347 6.587812 26 C 3.959623 4.231513 4.394710 11.254137 4.543522 27 C 4.289038 4.257690 5.157693 11.404001 4.594875 28 C 5.353856 4.782529 6.512633 12.713150 5.406152 29 C 6.054558 5.257289 7.186386 13.811068 6.099031 30 C 5.826259 5.231704 6.663279 13.696181 6.059644 31 C 4.848687 4.738748 5.331457 12.483467 5.332410 32 H 2.100572 2.150610 6.330392 9.538914 1.081648 33 H 3.230984 2.150299 6.102715 12.178279 3.146632 34 H 3.239359 4.986402 1.873634 8.084749 4.352699 35 H 5.084335 6.086395 3.317776 10.925055 6.119331 36 H 6.856156 8.890905 3.348953 7.721971 8.165995 37 H 6.818414 9.037473 4.065944 5.637458 8.033583 38 H 7.989320 10.229621 5.828168 3.489828 9.034564 39 H 6.575415 8.599310 4.881094 3.491046 7.413901 40 H 5.105340 7.156178 2.511318 5.648467 6.174072 41 H 4.074581 4.326779 4.903108 10.588663 4.388508 42 H 6.991912 5.963142 8.262730 14.809052 6.906849 43 H 6.631302 5.922539 7.425801 14.614669 6.844060 44 H 3.262281 3.968157 4.053134 10.891618 4.125010 45 H 2.526139 4.200784 2.744772 9.134472 3.761671 46 H 5.590171 6.851039 2.959532 9.580968 6.574126 47 H 6.616996 7.836557 3.473138 10.541926 7.684213 48 H 6.029482 6.810233 4.157809 11.271601 6.880566 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323883 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810783 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953081 2.505770 1.501871 2.481056 17 C 7.162053 4.732506 4.781470 3.914705 4.691980 18 C 6.617664 4.331330 4.226764 3.662041 4.345549 19 C 10.276572 8.882834 8.851085 8.889264 9.228547 20 C 7.318153 5.298786 5.225767 4.916220 5.464049 21 C 8.292590 6.322796 6.462322 6.129746 6.764066 22 C 9.163268 7.398770 7.523044 7.323997 7.872313 23 C 9.165351 7.597204 7.555395 7.514813 7.903344 24 C 8.293565 6.771880 6.533119 6.569728 6.831553 25 C 7.327767 5.581744 5.284431 5.209910 5.523929 26 C 3.187209 2.502791 1.520213 2.534748 3.001527 27 C 3.555853 3.558566 2.529320 3.631781 3.688247 28 C 4.184577 4.691412 3.804238 4.784251 4.697959 29 C 4.495117 5.048623 4.346950 5.135721 5.138528 30 C 4.203079 4.366668 3.844396 4.425731 4.666687 31 C 3.554320 3.092159 2.557096 3.118721 3.625422 32 H 3.131094 4.453658 5.157683 6.595072 7.551897 33 H 1.080665 2.847931 3.525232 4.801866 5.820933 34 H 4.360268 2.662464 1.921359 2.473356 3.050393 35 H 4.864633 2.745433 2.170177 1.093068 2.158276 36 H 8.080591 5.685868 5.840308 4.953290 5.697772 37 H 8.532668 6.468053 6.753800 6.299240 7.052736 38 H 9.994892 8.253512 8.483008 8.258008 8.858137 39 H 8.549749 7.241470 6.880625 7.045290 7.165102 40 H 6.793949 5.116291 4.578750 4.582249 4.736428 41 H 3.860265 3.802172 2.722792 3.875182 3.838264 42 H 5.319205 6.093755 5.431267 6.189509 6.109921 43 H 4.867442 5.049419 4.694512 5.099547 5.380121 44 H 2.728890 1.090528 2.193459 2.812005 4.226499 45 H 3.310097 1.091126 2.181744 2.752676 4.187708 46 H 5.986652 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716843 1.403169 22 C 5.971915 4.410206 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202887 6.705507 27 C 4.868909 7.214644 6.516518 10.420478 7.309295 28 C 6.129234 8.515844 7.875813 11.752682 8.693909 29 C 6.577102 8.976994 8.524247 12.810472 9.495459 30 C 5.864676 8.201588 7.933836 12.642360 9.045035 31 C 4.513857 6.829842 6.574512 11.406908 7.713147 32 H 6.755926 7.922117 7.025828 8.792060 7.098692 33 H 5.677230 7.564809 7.155649 11.189727 8.006910 34 H 2.414118 4.133192 3.109912 7.021434 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746920 2.727942 4.584454 2.163160 38 H 6.862470 5.077764 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026800 2.681295 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648545 6.840815 42 H 7.644917 10.048518 9.604234 13.825682 10.568112 43 H 6.509879 8.765170 8.638858 13.542564 9.826035 44 H 3.360273 5.081044 4.953766 9.799819 6.063673 45 H 2.558333 3.871802 3.485470 8.044572 4.414996 46 H 2.756292 4.798087 4.169254 8.518663 5.050782 47 H 2.703063 4.532835 4.421248 9.433387 5.597161 48 H 3.435157 5.726934 5.397136 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968318 9.000099 8.949856 7.850088 6.650118 27 C 8.627754 9.521524 9.269804 8.058636 6.990208 28 C 10.014053 10.905867 10.628788 9.396875 8.355501 29 C 10.780572 11.773514 11.623185 10.445100 9.320354 30 C 10.267468 11.363729 11.377371 10.291974 9.074165 31 C 8.911810 10.034684 10.111073 9.076992 7.824279 32 H 7.857754 8.288996 8.012305 7.262509 6.775597 33 H 9.011317 9.968472 10.027292 9.136148 8.088009 34 H 5.030853 5.921356 5.768619 4.661692 3.471562 35 H 6.797869 8.064044 8.383722 7.524545 6.151345 36 H 2.940018 4.261491 5.278811 5.290276 4.290414 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175355 8.952804 8.569354 7.307109 6.342388 42 H 11.859163 12.839659 12.659855 11.461977 10.360766 43 H 11.003047 12.152182 12.248667 11.208361 9.956995 44 H 7.009281 8.164473 8.485029 7.726632 6.497985 45 H 5.333819 6.431476 6.739755 6.042063 4.861269 46 H 6.415248 7.394214 7.256328 6.089872 4.862524 47 H 6.811408 7.960728 8.092714 7.110434 5.798617 48 H 7.818390 8.910810 8.889418 7.764967 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510040 5.415703 6.192610 6.978578 7.052527 33 H 3.027598 3.504088 3.871753 3.856789 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008919 5.062018 4.101705 36 H 7.271860 8.290301 9.587221 10.018906 9.199186 37 H 8.272506 9.073959 10.447296 11.099697 10.461641 38 H 9.975714 10.540556 11.925869 12.764771 12.310684 39 H 8.076077 8.098260 9.380641 10.521388 10.511072 40 H 5.840834 6.068431 7.411614 8.423078 8.265739 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906599 4.958905 4.029715 45 H 3.453155 4.465323 5.684107 6.108457 5.413438 46 H 3.330103 3.685630 4.786430 5.491665 5.258168 47 H 4.009353 4.749058 5.679859 6.002816 5.434001 48 H 2.665141 3.207539 3.967089 4.283920 3.886528 31 32 33 34 35 31 C 0.000000 32 H 6.367520 0.000000 33 H 2.967400 4.162700 0.000000 34 H 4.428419 4.980526 4.932072 0.000000 35 H 2.821925 7.100082 4.716078 3.479358 0.000000 36 H 7.828976 8.726820 8.489372 5.173016 5.219205 37 H 9.082148 8.318466 9.186221 5.559781 6.815247 38 H 10.966876 9.037736 10.805004 6.943638 8.936749 39 H 9.374890 7.315574 9.416665 4.961792 8.060792 40 H 7.074119 6.428886 7.512058 2.703577 5.604222 41 H 3.371227 5.059710 4.087934 3.175956 4.531262 42 H 3.392060 7.736284 4.618903 6.934167 6.071241 43 H 2.137743 7.857269 3.943009 6.552919 4.572524 44 H 2.796420 5.163136 2.685935 3.641472 2.566123 45 H 4.096026 4.612435 3.793751 2.552436 3.055007 46 H 4.260369 7.308496 6.156618 2.616859 3.063773 47 H 4.433685 8.528815 6.746334 3.864070 2.517577 48 H 3.080084 7.765534 5.621136 3.718299 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324865 0.000000 38 H 4.727033 2.462671 0.000000 39 H 6.304077 4.963808 4.307661 0.000000 40 H 4.757206 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732885 9.992857 7.244893 5.378715 42 H 11.087038 12.184224 13.835388 11.496061 9.443880 43 H 9.714279 11.113983 13.068409 11.479263 9.188694 44 H 5.967054 7.011948 8.965521 8.253118 6.074404 45 H 4.770648 5.427638 7.243610 6.626994 4.574443 46 H 5.814308 6.861338 8.425341 6.309386 3.968384 47 H 5.432830 7.012114 8.900823 7.515793 5.117385 48 H 6.732152 8.111851 9.907824 8.018696 5.635106 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955474 4.508710 0.000000 45 H 4.539959 7.164073 6.067121 1.773242 0.000000 46 H 3.523944 6.455648 6.093237 4.759040 4.400001 47 H 4.917064 6.926136 6.014923 4.912515 4.844432 48 H 3.562903 5.188873 4.586885 4.420660 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969638865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425604628 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2195. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2239 199. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000183 -0.000003054 -0.000001851 2 9 -0.000000509 -0.000001540 -0.000000986 3 9 0.000002187 0.000002694 0.000001283 4 8 0.000000619 0.000000873 0.000000196 5 7 -0.000002176 0.000000747 0.000000768 6 7 -0.000002073 0.000001297 0.000001327 7 7 -0.000002758 0.000002048 0.000001848 8 7 0.000000367 -0.000000942 -0.000000673 9 7 0.000000057 0.000001893 0.000001151 10 6 -0.000002758 0.000002439 0.000002075 11 6 -0.000002368 0.000001227 0.000001362 12 6 -0.000001433 -0.000000486 0.000000017 13 6 0.000000213 -0.000000095 -0.000000115 14 6 0.000000735 -0.000001331 -0.000000942 15 6 0.000002304 -0.000001030 -0.000001081 16 6 0.000000332 -0.000001658 -0.000001194 17 6 -0.000000440 -0.000002556 -0.000001630 18 6 0.000000000 -0.000001406 -0.000000809 19 6 0.000000159 0.000001306 0.000000879 20 6 0.000000013 -0.000000721 -0.000000388 21 6 -0.000000729 -0.000001084 -0.000000672 22 6 -0.000000592 -0.000000509 -0.000000182 23 6 -0.000000046 0.000000665 0.000000428 24 6 0.000000773 0.000001042 0.000000516 25 6 0.000000742 0.000000353 0.000000092 26 6 0.000000557 0.000000207 0.000000105 27 6 0.000001285 0.000001281 0.000000537 28 6 0.000001327 0.000001674 0.000000867 29 6 0.000001180 0.000000924 0.000000357 30 6 0.000000541 -0.000000177 -0.000000220 31 6 0.000000072 -0.000000421 -0.000000365 32 1 -0.000003013 0.000003039 0.000002501 33 1 -0.000002285 0.000000734 0.000000922 34 1 0.000000569 0.000000384 0.000000275 35 1 0.000000341 -0.000001978 -0.000001327 36 1 -0.000000654 -0.000003194 -0.000001911 37 1 -0.000001310 -0.000001934 -0.000000995 38 1 -0.000001247 -0.000000761 -0.000000247 39 1 0.000001357 0.000001875 0.000000959 40 1 0.000001314 0.000000693 0.000000156 41 1 0.000001465 0.000001872 0.000000937 42 1 0.000001376 0.000001221 0.000000545 43 1 0.000000163 -0.000000754 -0.000000507 44 1 -0.000001830 -0.000001021 -0.000000318 45 1 -0.000001702 -0.000000584 -0.000000021 46 1 0.000002725 -0.000000413 -0.000000796 47 1 0.000002727 -0.000001922 -0.000001762 48 1 0.000002608 -0.000000917 -0.000001112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003194 RMS 0.000001352 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 0.000000045 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= -3.55D-11 DEPred=-9.09D-12 R= 3.90D+00 Trust test= 3.90D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-2.94635875D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976481D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.078985D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995619 7.983393 6.705350 2 9 0 -2.015820 10.796386 2.824369 3 9 0 2.461921 9.478500 0.052750 4 8 0 1.049063 8.394233 4.505522 5 7 0 1.083581 11.158343 5.096596 6 7 0 2.107078 10.873411 5.928117 7 7 0 2.704421 12.485606 4.456996 8 7 0 -0.529294 7.361546 6.476197 9 7 0 3.815243 4.266424 11.913516 10 6 0 3.051367 11.696196 5.506314 11 6 0 1.457778 12.111897 4.225239 12 6 0 -0.144641 10.403713 5.144057 13 6 0 -0.084435 9.167517 4.203926 14 6 0 -1.387741 8.321467 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201484 7.296354 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738413 11.211702 20 6 0 0.111993 6.451373 8.664039 21 6 0 -0.089772 6.418183 10.052229 22 6 0 0.857431 5.854169 10.892029 23 6 0 2.034939 5.317650 10.349718 24 6 0 2.252407 5.352669 8.964998 25 6 0 1.295650 5.915979 8.134338 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202558 9.324516 2.032184 28 6 0 1.349019 9.801978 0.737675 29 6 0 0.392156 10.601097 0.127937 30 6 0 -0.751291 10.927087 0.851524 31 6 0 -0.895472 10.448476 2.144773 32 1 0 4.023669 11.731608 5.978901 33 1 0 0.798730 12.498504 3.461023 34 1 0 0.851650 7.943410 5.351502 35 1 0 -2.242823 8.955945 4.124740 36 1 0 -2.739597 7.103868 8.978926 37 1 0 -0.985774 6.852614 10.484251 38 1 0 0.697625 5.833810 11.965115 39 1 0 3.164662 4.936639 8.549746 40 1 0 1.455237 5.938321 7.061679 41 1 0 1.971926 8.707471 2.479591 42 1 0 0.541105 10.957480 -0.885612 43 1 0 -1.532114 11.548535 0.425907 44 1 0 -0.974364 11.057406 4.872955 45 1 0 -0.277739 10.078346 6.177003 46 1 0 -0.497669 6.482883 3.650289 47 1 0 -2.273076 6.493707 3.600655 48 1 0 -1.346258 7.412245 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413712 3.860093 5.492001 2.826812 0.000000 6 N 5.915557 5.161150 6.049101 3.047867 1.349132 7 N 7.603649 5.272533 5.338434 4.413830 2.190396 8 N 2.553814 5.229124 7.395237 2.727859 4.349750 9 N 9.344982 12.619600 13.025935 8.920142 10.071291 10 C 7.196433 5.803350 5.916670 3.989207 2.080706 11 C 6.559592 3.969747 5.035151 3.750551 1.344824 12 C 4.052612 3.006070 5.794100 2.422946 1.442306 13 C 4.016749 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744745 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199873 7.172932 2.922787 4.249579 17 C 1.715008 6.301592 9.520812 4.941143 5.873333 18 C 2.541795 6.309951 8.755333 4.027015 5.291365 19 C 8.184294 11.505244 12.136647 7.887247 9.074480 20 C 3.980050 7.583434 9.425495 4.684663 5.985499 21 C 4.700578 8.667196 10.764119 5.997306 6.957311 22 C 6.075185 9.887781 11.541236 6.875763 7.859545 23 C 6.759742 10.151654 11.114069 6.677720 7.912905 24 C 6.290350 9.249819 9.823163 5.530468 7.073650 25 C 4.973047 7.935992 8.908636 4.401232 6.062608 26 C 5.254619 2.376096 3.627787 2.357450 2.959180 27 C 6.423534 3.626557 2.351142 2.646958 3.573192 28 C 7.602387 4.082313 1.346221 4.033409 4.572786 29 C 7.848042 3.620391 2.355802 4.946214 5.047393 30 C 6.926011 2.346963 3.614024 4.796700 4.630430 31 C 5.593400 1.355755 4.073021 3.684327 3.624062 32 H 7.990448 6.877582 6.529534 4.707143 3.122693 33 H 6.731195 3.350257 4.847984 4.242486 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233352 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213676 10.600532 6.002527 6.791755 37 H 4.426989 8.676873 11.295933 6.500950 7.200580 38 H 6.776864 10.749102 12.581771 7.894606 8.699205 39 H 7.115727 9.692986 9.660294 5.725946 7.413820 40 H 4.911152 7.321464 7.916525 3.567971 5.590018 41 H 6.561847 4.514926 2.593094 2.248153 3.693866 42 H 8.886863 4.508634 2.599507 5.991042 6.010112 43 H 7.367734 2.559750 4.514045 5.766746 5.367444 44 H 4.110074 2.312891 6.126612 3.364782 2.072521 45 H 3.472010 3.844042 6.735876 2.718546 2.046183 46 H 4.221930 4.646853 5.538518 2.603279 5.143159 47 H 3.518574 4.379709 6.626976 3.932860 5.938334 48 H 4.645936 3.475777 4.927482 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425386 6.386710 0.000000 9 N 9.077175 11.152962 7.617035 0.000000 10 C 1.321581 1.358163 5.705348 9.840592 0.000000 11 C 2.203459 1.321926 5.619706 11.234709 2.086501 12 C 2.430144 3.594924 3.343252 9.958543 3.466440 13 C 3.268889 4.341828 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690470 15 C 5.704050 6.832742 3.156641 10.327851 6.706619 16 C 4.708197 6.396355 1.304223 8.880048 5.965773 17 C 5.992452 7.999199 2.304994 7.760226 7.312932 18 C 5.202794 7.317346 1.376159 6.856218 6.506623 19 C 8.147486 10.283114 6.471359 1.163318 8.997967 20 C 5.569565 7.799478 2.454855 5.389543 6.791120 21 C 6.456277 8.713654 3.724395 4.831521 7.641304 22 C 7.169019 9.423214 4.867727 3.508992 8.243092 23 C 7.100862 9.303331 5.075132 2.592301 8.073261 24 C 6.302567 8.450158 4.238818 3.509436 7.269192 25 C 5.486524 7.659469 2.858236 4.832346 6.587864 26 C 3.959599 4.231500 4.394711 11.254135 4.543498 27 C 4.289000 4.257675 5.157694 11.403996 4.594839 28 C 5.353812 4.782501 6.512634 12.713144 5.406104 29 C 6.054519 5.257252 7.186388 13.811064 6.098983 30 C 5.826230 5.231669 6.663281 13.696180 6.059605 31 C 4.848666 4.738724 5.331459 12.483466 5.332382 32 H 2.100572 2.150609 6.330420 9.538976 1.081648 33 H 3.230984 2.150299 6.102726 12.178306 3.146632 34 H 3.239365 4.986426 1.873636 8.084747 4.352715 35 H 5.084337 6.086388 3.317776 10.925054 6.119328 36 H 6.856176 8.890910 3.348953 7.721971 8.166014 37 H 6.818424 9.037474 4.065942 5.637459 8.033596 38 H 7.989336 10.229637 5.828167 3.489829 9.034588 39 H 6.575461 8.599379 4.881095 3.491045 7.413968 40 H 5.105386 7.156240 2.511319 5.648467 6.174132 41 H 4.074541 4.326775 4.903109 10.588657 4.388476 42 H 6.991870 5.963101 8.262732 14.809047 6.906797 43 H 6.631276 5.922500 7.425802 14.614668 6.844022 44 H 3.262285 3.968152 4.053129 10.891615 4.125010 45 H 2.526148 4.200786 2.744777 9.134469 3.761677 46 H 5.590165 6.851046 2.959529 9.580962 6.574125 47 H 6.616995 7.836558 3.473134 10.541920 7.684212 48 H 6.029469 6.810228 4.157806 11.271595 6.880554 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323890 1.554237 0.000000 14 C 4.741923 2.545060 1.562886 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413363 2.953081 2.505770 1.501871 2.481056 17 C 7.162050 4.732499 4.781467 3.914705 4.691984 18 C 6.617674 4.331327 4.226763 3.662040 4.345549 19 C 10.276602 8.882835 8.851083 8.889262 9.228542 20 C 7.318170 5.298785 5.225766 4.916220 5.464048 21 C 8.292593 6.322786 6.462315 6.129744 6.764066 22 C 9.163278 7.398762 7.523039 7.323995 7.872312 23 C 9.165378 7.597204 7.555394 7.514811 7.903340 24 C 8.293606 6.771889 6.533123 6.569727 6.831546 25 C 7.327805 5.581753 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555857 3.558562 2.529320 3.631784 3.688253 28 C 4.184573 4.691408 3.804238 4.784255 4.697966 29 C 4.495104 5.048621 4.346950 5.135724 5.138535 30 C 4.203061 4.366668 3.844397 4.425734 4.666690 31 C 3.554306 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453658 5.157675 6.595073 7.551891 33 H 1.080665 2.847929 3.525246 4.801867 5.820943 34 H 4.360292 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080585 5.685859 5.840305 4.953290 5.697778 37 H 8.532657 6.468036 6.753790 6.299237 7.052738 38 H 9.994893 8.253500 8.483000 8.258005 8.858137 39 H 8.549803 7.241485 6.880633 7.045291 7.165093 40 H 6.794000 5.116308 4.578761 4.582250 4.736418 41 H 3.860278 3.802167 2.722791 3.875185 3.838270 42 H 5.319189 6.093753 5.431267 6.189513 6.109928 43 H 4.867418 5.049420 4.694513 5.099549 5.380123 44 H 2.728883 1.090528 2.193458 2.811999 4.226494 45 H 3.310095 1.091126 2.181745 2.752682 4.187711 46 H 5.986663 4.210568 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420474 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201588 7.933837 12.642358 9.045035 31 C 4.513858 6.829842 6.574512 11.406907 7.713147 32 H 6.755942 7.922144 7.025861 8.792120 7.098736 33 H 5.677229 7.564796 7.155650 11.189752 8.006921 34 H 2.414120 4.133192 3.109912 7.021433 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611604 2.942187 37 H 4.824489 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648540 6.840813 42 H 7.644920 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765171 8.638859 13.542564 9.826035 44 H 3.360263 5.081027 4.953755 9.799815 6.063665 45 H 2.558338 3.871798 3.485469 8.044569 4.414994 46 H 2.756293 4.798091 4.169255 8.518657 5.050779 47 H 2.703064 4.532841 4.421249 9.433382 5.597160 48 H 3.435157 5.726937 5.397136 10.189866 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850092 6.650123 27 C 8.627746 9.521516 9.269801 8.058638 6.990212 28 C 10.014046 10.905859 10.628784 9.396877 8.355504 29 C 10.780566 11.773508 11.623182 10.445103 9.320358 30 C 10.267464 11.363724 11.377370 10.291978 9.074169 31 C 8.911805 10.034680 10.111073 9.076996 7.824284 32 H 7.857791 8.289040 8.012362 7.262575 6.775657 33 H 9.011312 9.968475 10.027313 9.136185 8.088043 34 H 5.030848 5.921351 5.768618 4.661696 3.471568 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175346 8.952795 8.569350 7.307111 6.342392 42 H 11.859157 12.839653 12.659853 11.461980 10.360770 43 H 11.003043 12.152179 12.248666 11.208364 9.957000 44 H 7.009264 8.164460 8.485025 7.726636 6.497988 45 H 5.333808 6.431466 6.739752 6.042067 4.861276 46 H 6.415248 7.394213 7.256323 6.089863 4.862517 47 H 6.811411 7.960729 8.092709 7.110424 5.798607 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510010 5.415656 6.192549 6.978519 7.052481 33 H 3.027616 3.504120 3.871781 3.856802 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062022 4.101708 36 H 7.271858 8.290300 9.587221 10.018907 9.199187 37 H 8.272496 9.073948 10.447285 11.099688 10.461632 38 H 9.975706 10.540546 11.925858 12.764761 12.310676 39 H 8.076084 8.098267 9.380647 10.521394 10.511079 40 H 5.840844 6.068441 7.411623 8.423088 8.265748 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958911 4.029721 45 H 3.453155 4.465318 5.684102 6.108456 5.413441 46 H 3.330105 3.685635 4.786436 5.491670 5.258171 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207546 3.967098 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367488 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980540 4.932099 0.000000 35 H 2.821927 7.100080 4.716067 3.479359 0.000000 36 H 7.828975 8.726849 8.489353 5.173016 5.219205 37 H 9.082140 8.318491 9.186200 5.559773 6.815245 38 H 10.966869 9.037774 10.804997 6.943631 8.936747 39 H 9.374897 7.315650 9.416716 4.961799 8.060793 40 H 7.074129 6.428952 7.512106 2.703591 5.604223 41 H 3.371227 5.059666 4.087974 3.175954 4.531265 42 H 3.392061 7.736218 4.618914 6.934166 6.071245 43 H 2.137743 7.857225 3.942994 6.552919 4.572526 44 H 2.796426 5.163138 2.685922 3.641471 2.566117 45 H 4.096031 4.612443 3.793745 2.552435 3.055016 46 H 4.260370 7.308491 6.156636 2.616855 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765518 5.621146 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727035 2.462672 0.000000 39 H 6.304073 4.963808 4.307660 0.000000 40 H 4.757202 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732873 9.992845 7.244899 5.378726 42 H 11.087040 12.184214 13.835378 11.496067 9.443889 43 H 9.714280 11.113976 13.068403 11.479270 9.188702 44 H 5.967036 7.011923 8.965503 8.253128 6.074414 45 H 4.770643 5.427619 7.243595 6.627004 4.574458 46 H 5.814313 6.861340 8.425341 6.309375 3.968372 47 H 5.432839 7.012122 8.900827 7.515780 5.117368 48 H 6.732157 8.111853 9.907823 8.018688 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067126 1.773242 0.000000 46 H 3.523950 6.455654 6.093238 4.759035 4.400001 47 H 4.917070 6.926144 6.014927 4.912510 4.844437 48 H 3.562910 5.188881 4.586887 4.420657 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970326959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426292378 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 3279 3014. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2837 2430. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000236 -0.000003012 -0.000001948 2 9 -0.000000485 -0.000001570 -0.000000812 3 9 0.000002065 0.000002702 0.000001352 4 8 0.000000635 0.000000657 0.000000520 5 7 -0.000001904 0.000000655 0.000000880 6 7 -0.000002377 0.000001538 0.000001420 7 7 -0.000002918 0.000002272 0.000002035 8 7 0.000000519 -0.000000861 -0.000000655 9 7 0.000000171 0.000001851 0.000001253 10 6 -0.000002669 0.000002157 0.000001926 11 6 -0.000002324 0.000001132 0.000001036 12 6 -0.000001433 -0.000000244 0.000000087 13 6 0.000000089 -0.000000211 -0.000000114 14 6 0.000000781 -0.000001242 -0.000000993 15 6 0.000002306 -0.000001195 -0.000001245 16 6 0.000000373 -0.000001573 -0.000001055 17 6 -0.000000334 -0.000002593 -0.000001535 18 6 -0.000000007 -0.000001424 -0.000001011 19 6 -0.000000188 0.000001450 0.000000613 20 6 0.000000020 -0.000000720 -0.000000525 21 6 -0.000000683 -0.000001164 -0.000000445 22 6 -0.000000661 -0.000000468 -0.000000175 23 6 0.000000206 0.000000572 0.000000415 24 6 0.000000786 0.000001039 0.000000657 25 6 0.000000816 0.000000363 0.000000097 26 6 0.000000459 0.000000230 -0.000000015 27 6 0.000001107 0.000001322 0.000000650 28 6 0.000001640 0.000001611 0.000000654 29 6 0.000001094 0.000000935 0.000000403 30 6 0.000000414 -0.000000140 -0.000000182 31 6 0.000000266 -0.000000556 -0.000000344 32 1 -0.000002994 0.000003040 0.000002570 33 1 -0.000002273 0.000000701 0.000000905 34 1 0.000000532 0.000000525 0.000000106 35 1 0.000000375 -0.000001947 -0.000001332 36 1 -0.000000758 -0.000003185 -0.000001903 37 1 -0.000001335 -0.000001960 -0.000000997 38 1 -0.000001280 -0.000000771 -0.000000276 39 1 0.000001339 0.000001914 0.000000928 40 1 0.000001322 0.000000684 0.000000189 41 1 0.000001465 0.000001887 0.000000907 42 1 0.000001399 0.000001226 0.000000490 43 1 0.000000185 -0.000000745 -0.000000519 44 1 -0.000001828 -0.000000997 -0.000000276 45 1 -0.000001716 -0.000000687 -0.000000118 46 1 0.000002702 -0.000000400 -0.000000786 47 1 0.000002734 -0.000001882 -0.000001745 48 1 0.000002603 -0.000000918 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003185 RMS 0.000001354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000048 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= 5.09D-11 DEPred=-9.08D-12 R=-5.61D+00 Trust test=-5.61D+00 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-3.47927415D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 -0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 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-0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000020 0.000004 NO Predicted change in Energy=-1.058617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983385 6.705346 2 9 0 -2.015821 10.796395 2.824373 3 9 0 2.461900 9.478485 0.052733 4 8 0 1.049061 8.394237 4.505519 5 7 0 1.083589 11.158336 5.096603 6 7 0 2.107065 10.873409 5.928150 7 7 0 2.704452 12.485577 4.457018 8 7 0 -0.529292 7.361555 6.476197 9 7 0 3.815249 4.266441 11.913518 10 6 0 3.051371 11.696180 5.506354 11 6 0 1.457811 12.111874 4.225239 12 6 0 -0.144641 10.403718 5.144053 13 6 0 -0.084436 9.167521 4.203922 14 6 0 -1.387742 8.321472 4.371863 15 6 0 -1.376301 7.099210 3.446650 16 6 0 -1.519538 7.873715 5.799364 17 6 0 -2.201486 7.296346 8.061287 18 6 0 -0.888085 7.035865 7.764222 19 6 0 3.016504 4.738426 11.211703 20 6 0 0.111995 6.451378 8.664037 21 6 0 -0.089779 6.418168 10.052225 22 6 0 0.857424 5.854158 10.892026 23 6 0 2.034944 5.317661 10.349718 24 6 0 2.252422 5.352698 8.965000 25 6 0 1.295664 5.916005 8.134339 26 6 0 0.061835 9.644873 2.768030 27 6 0 1.202547 9.324511 2.032174 28 6 0 1.349004 9.801970 0.737663 29 6 0 0.392140 10.601091 0.127928 30 6 0 -0.751302 10.927087 0.851520 31 6 0 -0.895477 10.448479 2.144772 32 1 0 4.023662 11.731591 5.978962 33 1 0 0.798783 12.498474 3.461003 34 1 0 0.851649 7.943416 5.351500 35 1 0 -2.242824 8.955951 4.124740 36 1 0 -2.739600 7.103854 8.978919 37 1 0 -0.985791 6.852582 10.484246 38 1 0 0.697610 5.833784 11.965111 39 1 0 3.164685 4.936685 8.549749 40 1 0 1.455259 5.938360 7.061682 41 1 0 1.971916 8.707464 2.479579 42 1 0 0.541086 10.957471 -0.885622 43 1 0 -1.532124 11.548538 0.425906 44 1 0 -0.974357 11.057418 4.872946 45 1 0 -0.277749 10.078351 6.176998 46 1 0 -0.497674 6.482886 3.650285 47 1 0 -2.273081 6.493713 3.600655 48 1 0 -1.346264 7.412250 2.399757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892339 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622499 4.241475 4.795728 0.000000 5 N 5.413717 3.860100 5.492019 2.826803 0.000000 6 N 5.915546 5.161157 6.049152 3.047876 1.349132 7 N 7.603654 5.272555 5.338460 4.413812 2.190396 8 N 2.553814 5.229121 7.395236 2.727857 4.349737 9 N 9.344982 12.619597 13.025943 8.920143 10.071272 10 C 7.196426 5.803366 5.916725 3.989203 2.080706 11 C 6.559605 3.969764 5.035150 3.750528 1.344824 12 C 4.052621 3.006064 5.794105 2.422946 1.442306 13 C 4.016752 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900280 2.441551 3.831517 15 C 3.744738 3.803339 5.649019 2.946300 5.024929 16 C 1.735412 4.199872 7.172929 2.922786 4.249574 17 C 1.715008 6.301593 9.520811 4.941145 5.873332 18 C 2.541795 6.309950 8.755333 4.027016 5.291356 19 C 8.184294 11.505241 12.136653 7.887248 9.074461 20 C 3.980050 7.583432 9.425497 4.684663 5.985485 21 C 4.700577 8.667199 10.764128 5.997313 6.957311 22 C 6.075184 9.887783 11.541246 6.875769 7.859541 23 C 6.759743 10.151651 11.114075 6.677720 7.912887 24 C 6.290351 9.249812 9.823161 5.530462 7.073619 25 C 4.973048 7.935985 8.908632 4.401225 6.062577 26 C 5.254621 2.376095 3.627787 2.357451 2.959189 27 C 6.423533 3.626557 2.351142 2.646960 3.573204 28 C 7.602385 4.082314 1.346221 4.033412 4.572804 29 C 7.848040 3.620392 2.355802 4.946215 5.047411 30 C 6.926011 2.346963 3.614025 4.796701 4.630446 31 C 5.593401 1.355755 4.073021 3.684327 3.624073 32 H 7.990434 6.877599 6.529608 4.707146 3.122692 33 H 6.731218 3.350278 4.847948 4.242454 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233338 35 H 2.858691 2.264888 6.244094 3.361105 4.106098 36 H 2.451174 7.213677 10.600532 6.002529 6.791757 37 H 4.426988 8.676881 11.295946 6.500962 7.200593 38 H 6.776863 10.749106 12.581785 7.894615 8.699208 39 H 7.115728 9.692975 9.660287 5.725935 7.413779 40 H 4.911155 7.321453 7.916513 3.567954 5.589975 41 H 6.561846 4.514926 2.593094 2.248156 3.693875 42 H 8.886860 4.508634 2.599507 5.991044 6.010131 43 H 7.367734 2.559751 4.514045 5.766747 5.367459 44 H 4.110095 2.312883 6.126610 3.364782 2.072522 45 H 3.472012 3.844031 6.735884 2.718549 2.046182 46 H 4.221923 4.646854 5.538509 2.603282 5.143157 47 H 3.518563 4.379711 6.626965 3.932862 5.938333 48 H 4.645931 3.475779 4.927471 3.337082 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425365 6.386688 0.000000 9 N 9.077144 11.152913 7.617035 0.000000 10 C 1.321581 1.358163 5.705323 9.840542 0.000000 11 C 2.203459 1.321926 5.619690 11.234677 2.086501 12 C 2.430143 3.594925 3.343250 9.958542 3.466440 13 C 3.268898 4.341826 2.936433 9.933076 4.233643 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704056 6.832740 3.156644 10.327857 6.706623 16 C 4.708184 6.396347 1.304223 8.880048 5.965760 17 C 5.992434 7.999193 2.304994 7.760226 7.312914 18 C 5.202771 7.317327 1.376160 6.856218 6.506597 19 C 8.147455 10.283068 6.471359 1.163318 8.997919 20 C 5.569537 7.799449 2.454856 5.389542 6.791085 21 C 6.456260 8.713640 3.724397 4.831520 7.641281 22 C 7.168999 9.423192 4.867728 3.508991 8.243062 23 C 7.100831 9.303289 5.075133 2.592300 8.073215 24 C 6.302526 8.450100 4.238818 3.509436 7.269133 25 C 5.486483 7.659416 2.858236 4.832346 6.587809 26 C 3.959624 4.231513 4.394710 11.254137 4.543523 27 C 4.289040 4.257690 5.157693 11.404001 4.594876 28 C 5.353857 4.782529 6.512633 12.713150 5.406154 29 C 6.054560 5.257289 7.186386 13.811068 6.099032 30 C 5.826260 5.231705 6.663279 13.696181 6.059645 31 C 4.848688 4.738749 5.331457 12.483467 5.332410 32 H 2.100572 2.150610 6.330391 9.538913 1.081648 33 H 3.230984 2.150299 6.102714 12.178278 3.146632 34 H 3.239359 4.986401 1.873634 8.084748 4.352699 35 H 5.084335 6.086395 3.317776 10.925054 6.119331 36 H 6.856157 8.890907 3.348953 7.721971 8.165996 37 H 6.818418 9.037478 4.065944 5.637458 8.033587 38 H 7.989323 10.229625 5.828169 3.489828 9.034567 39 H 6.575411 8.599305 4.881094 3.491046 7.413897 40 H 5.105336 7.156173 2.511318 5.648467 6.174067 41 H 4.074583 4.326779 4.903108 10.588663 4.388509 42 H 6.991913 5.963143 8.262729 14.809052 6.906851 43 H 6.631303 5.922540 7.425801 14.614669 6.844061 44 H 3.262281 3.968157 4.053135 10.891618 4.125010 45 H 2.526139 4.200784 2.744772 9.134473 3.761671 46 H 5.590172 6.851038 2.959533 9.580968 6.574127 47 H 6.616997 7.836557 3.473138 10.541926 7.684213 48 H 6.029483 6.810233 4.157809 11.271601 6.880567 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323883 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810782 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953082 2.505770 1.501871 2.481056 17 C 7.162054 4.732507 4.781470 3.914705 4.691979 18 C 6.617665 4.331331 4.226765 3.662041 4.345549 19 C 10.276571 8.882834 8.851084 8.889264 9.228547 20 C 7.318153 5.298787 5.225767 4.916220 5.464049 21 C 8.292592 6.322798 6.462323 6.129747 6.764066 22 C 9.163270 7.398772 7.523045 7.323997 7.872313 23 C 9.165351 7.597204 7.555395 7.514813 7.903344 24 C 8.293563 6.771879 6.533118 6.569728 6.831553 25 C 7.327765 5.581743 5.284430 5.209910 5.523929 26 C 3.187209 2.502791 1.520213 2.534747 3.001527 27 C 3.555852 3.558566 2.529321 3.631780 3.688247 28 C 4.184576 4.691412 3.804238 4.784251 4.697958 29 C 4.495117 5.048624 4.346950 5.135720 5.138528 30 C 4.203079 4.366668 3.844396 4.425731 4.666687 31 C 3.554320 3.092159 2.557097 3.118721 3.625422 32 H 3.131094 4.453658 5.157683 6.595072 7.551898 33 H 1.080665 2.847931 3.525231 4.801865 5.820932 34 H 4.360267 2.662464 1.921359 2.473356 3.050394 35 H 4.864633 2.745433 2.170177 1.093068 2.158276 36 H 8.080593 5.685869 5.840308 4.953289 5.697772 37 H 8.532673 6.468057 6.753802 6.299240 7.052735 38 H 9.994895 8.253515 8.483009 8.258008 8.858136 39 H 8.549745 7.241468 6.880623 7.045290 7.165102 40 H 6.793945 5.116288 4.578748 4.582249 4.736429 41 H 3.860264 3.802172 2.722792 3.875181 3.838263 42 H 5.319205 6.093755 5.431267 6.189508 6.109921 43 H 4.867442 5.049419 4.694512 5.099546 5.380120 44 H 2.728891 1.090528 2.193459 2.812005 4.226499 45 H 3.310098 1.091126 2.181744 2.752676 4.187708 46 H 5.986651 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610256 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716842 1.403169 22 C 5.971915 4.410206 3.771789 2.451260 2.424102 23 C 6.314544 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451290 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202887 6.705507 27 C 4.868909 7.214645 6.516518 10.420477 7.309295 28 C 6.129234 8.515844 7.875813 11.752682 8.693909 29 C 6.577102 8.976994 8.524247 12.810471 9.495459 30 C 5.864676 8.201588 7.933836 12.642359 9.045035 31 C 4.513857 6.829843 6.574512 11.406907 7.713147 32 H 6.755926 7.922117 7.025828 8.792059 7.098692 33 H 5.677230 7.564811 7.155649 11.189726 8.006911 34 H 2.414118 4.133192 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746920 2.727942 4.584453 2.163160 38 H 6.862470 5.077763 4.648322 2.672957 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026800 2.681295 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648545 6.840815 42 H 7.644917 10.048518 9.604235 13.825682 10.568112 43 H 6.509879 8.765171 8.638858 13.542564 9.826035 44 H 3.360273 5.081046 4.953767 9.799819 6.063674 45 H 2.558333 3.871803 3.485471 8.044572 4.414997 46 H 2.756292 4.798086 4.169254 8.518663 5.050782 47 H 2.703063 4.532834 4.421247 9.433387 5.597161 48 H 3.435157 5.726933 5.397136 10.189871 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411237 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968319 9.000100 8.949856 7.850087 6.650117 27 C 8.627755 9.521525 9.269804 8.058635 6.990207 28 C 10.014054 10.905868 10.628788 9.396874 8.355500 29 C 10.780573 11.773515 11.623185 10.445100 9.320353 30 C 10.267470 11.363730 11.377371 10.291973 9.074164 31 C 8.911811 10.034685 10.111073 9.076991 7.824278 32 H 7.857757 8.288998 8.012304 7.262506 6.775594 33 H 9.011319 9.968474 10.027291 9.136146 8.088007 34 H 5.030854 5.921356 5.768619 4.661691 3.471561 35 H 6.797869 8.064045 8.383722 7.524545 6.151345 36 H 2.940017 4.261491 5.278811 5.290277 4.290414 37 H 1.085446 2.135551 3.391005 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175356 8.952805 8.569354 7.307108 6.342387 42 H 11.859164 12.839660 12.659855 11.461976 10.360765 43 H 11.003048 12.152183 12.248667 11.208360 9.956994 44 H 7.009283 8.164475 8.485030 7.726631 6.497984 45 H 5.333822 6.431478 6.739756 6.042062 4.861268 46 H 6.415248 7.394214 7.256328 6.089873 4.862525 47 H 6.811407 7.960727 8.092714 7.110435 5.798618 48 H 7.818390 8.910810 8.889418 7.764967 6.488756 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510040 5.415704 6.192612 6.978580 7.052528 33 H 3.027597 3.504086 3.871751 3.856788 3.417809 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008918 5.062018 4.101705 36 H 7.271860 8.290301 9.587221 10.018907 9.199187 37 H 8.272508 9.073961 10.447298 11.099699 10.461643 38 H 9.975716 10.540558 11.925871 12.764772 12.310685 39 H 8.076075 8.098258 9.380639 10.521386 10.511070 40 H 5.840832 6.068429 7.411611 8.423076 8.265737 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906600 4.958905 4.029715 45 H 3.453155 4.465323 5.684107 6.108457 5.413438 46 H 3.330103 3.685630 4.786429 5.491664 5.258168 47 H 4.009353 4.749057 5.679858 6.002815 5.434000 48 H 2.665141 3.207538 3.967088 4.283919 3.886528 31 32 33 34 35 31 C 0.000000 32 H 6.367521 0.000000 33 H 2.967399 4.162700 0.000000 34 H 4.428419 4.980526 4.932071 0.000000 35 H 2.821925 7.100082 4.716078 3.479358 0.000000 36 H 7.828976 8.726821 8.489374 5.173017 5.219205 37 H 9.082151 8.318470 9.186226 5.559783 6.815248 38 H 10.966877 9.037739 10.805007 6.943639 8.936749 39 H 9.374888 7.315569 9.416660 4.961791 8.060791 40 H 7.074118 6.428881 7.512053 2.703575 5.604221 41 H 3.371227 5.059712 4.087933 3.175956 4.531262 42 H 3.392060 7.736286 4.618901 6.934167 6.071241 43 H 2.137743 7.857270 3.943008 6.552919 4.572524 44 H 2.796420 5.163136 2.685936 3.641472 2.566123 45 H 4.096026 4.612435 3.793751 2.552436 3.055007 46 H 4.260369 7.308497 6.156617 2.616860 3.063773 47 H 4.433685 8.528815 6.746333 3.864070 2.517577 48 H 3.080084 7.765535 5.621134 3.718299 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324864 0.000000 38 H 4.727032 2.462671 0.000000 39 H 6.304077 4.963808 4.307660 0.000000 40 H 4.757207 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732887 9.992858 7.244891 5.378712 42 H 11.087039 12.184226 13.835389 11.496059 9.443878 43 H 9.714280 11.113986 13.068411 11.479261 9.188692 44 H 5.967056 7.011951 8.965524 8.253116 6.074401 45 H 4.770650 5.427642 7.243612 6.626992 4.574440 46 H 5.814307 6.861337 8.425340 6.309387 3.968386 47 H 5.432829 7.012112 8.900822 7.515795 5.117386 48 H 6.732151 8.111851 9.907824 8.018696 5.635107 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955474 4.508710 0.000000 45 H 4.539959 7.164073 6.067121 1.773242 0.000000 46 H 3.523943 6.455647 6.093236 4.759040 4.400001 47 H 4.917063 6.926136 6.014923 4.912515 4.844432 48 H 3.562902 5.188872 4.586884 4.420660 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737622 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969424657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425390438 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000013 -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 244. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2392 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2837 2430. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000177 -0.000003056 -0.000001846 2 9 -0.000000500 -0.000001543 -0.000000991 3 9 0.000002195 0.000002693 0.000001277 4 8 0.000000623 0.000000880 0.000000189 5 7 -0.000002223 0.000000735 0.000000775 6 7 -0.000002057 0.000001290 0.000001313 7 7 -0.000002727 0.000002036 0.000001862 8 7 0.000000369 -0.000000944 -0.000000679 9 7 0.000000044 0.000001901 0.000001139 10 6 -0.000002765 0.000002468 0.000002062 11 6 -0.000002354 0.000001223 0.000001383 12 6 -0.000001431 -0.000000498 0.000000010 13 6 0.000000214 -0.000000080 -0.000000119 14 6 0.000000742 -0.000001330 -0.000000937 15 6 0.000002300 -0.000001029 -0.000001076 16 6 0.000000319 -0.000001669 -0.000001184 17 6 -0.000000440 -0.000002553 -0.000001648 18 6 -0.000000001 -0.000001411 -0.000000790 19 6 0.000000256 0.000001249 0.000000967 20 6 0.000000010 -0.000000716 -0.000000392 21 6 -0.000000751 -0.000001073 -0.000000685 22 6 -0.000000654 -0.000000476 -0.000000167 23 6 -0.000000052 0.000000667 0.000000427 24 6 0.000000769 0.000001049 0.000000438 25 6 0.000000734 0.000000361 0.000000071 26 6 0.000000554 0.000000208 0.000000100 27 6 0.000001288 0.000001281 0.000000539 28 6 0.000001321 0.000001672 0.000000878 29 6 0.000001182 0.000000927 0.000000350 30 6 0.000000541 -0.000000178 -0.000000216 31 6 0.000000064 -0.000000421 -0.000000357 32 1 -0.000003013 0.000003038 0.000002501 33 1 -0.000002299 0.000000740 0.000000913 34 1 0.000000567 0.000000377 0.000000285 35 1 0.000000342 -0.000001975 -0.000001329 36 1 -0.000000651 -0.000003192 -0.000001908 37 1 -0.000001303 -0.000001936 -0.000000999 38 1 -0.000001248 -0.000000760 -0.000000231 39 1 0.000001368 0.000001868 0.000000954 40 1 0.000001311 0.000000691 0.000000165 41 1 0.000001462 0.000001873 0.000000937 42 1 0.000001376 0.000001223 0.000000543 43 1 0.000000161 -0.000000753 -0.000000508 44 1 -0.000001830 -0.000001021 -0.000000321 45 1 -0.000001697 -0.000000581 -0.000000024 46 1 0.000002725 -0.000000412 -0.000000795 47 1 0.000002727 -0.000001924 -0.000001764 48 1 0.000002609 -0.000000917 -0.000001112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003192 RMS 0.000001353 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 0.000000048 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= -5.28D-11 DEPred=-1.06D-11 R= 4.98D+00 Trust test= 4.98D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-3.53933761D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976480D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93708 -0.00000 0.00000 -0.00000 -0.00000 2.93708 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R21 2.95342 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83812 0.00000 0.00000 -0.00000 -0.00000 2.83812 R25 2.06560 0.00000 0.00000 -0.00000 -0.00000 2.06560 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59183 -0.00000 0.00000 -0.00000 -0.00000 2.59183 R30 2.04289 -0.00000 0.00000 -0.00000 -0.00000 2.04289 R31 2.77182 -0.00000 0.00000 -0.00000 -0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65161 -0.00000 0.00000 -0.00000 -0.00000 2.65160 R34 2.65120 -0.00000 0.00000 0.00000 0.00000 2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 -0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A22 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A23 1.87336 -0.00000 0.00000 -0.00000 -0.00000 1.87336 A24 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A25 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A26 1.93020 0.00000 0.00000 0.00000 0.00000 1.93020 A27 1.93964 -0.00000 0.00000 -0.00000 -0.00000 1.93964 A28 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A29 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A30 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A31 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A33 1.92126 -0.00000 0.00000 0.00000 0.00000 1.92126 A34 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A35 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A36 1.89771 -0.00000 0.00000 -0.00000 -0.00000 1.89771 A37 1.89442 -0.00000 0.00000 -0.00000 -0.00000 1.89442 A38 1.89246 -0.00000 0.00000 -0.00000 -0.00000 1.89246 A39 1.98198 -0.00000 0.00000 -0.00000 -0.00000 1.98198 A40 2.15556 0.00000 0.00000 0.00000 0.00000 2.15556 A41 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10825 0.00000 0.00000 0.00000 0.00000 2.10826 A44 2.24811 -0.00000 0.00000 -0.00000 -0.00000 2.24811 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A47 2.20896 0.00000 0.00000 0.00000 0.00000 2.20896 A48 2.11566 -0.00000 0.00000 0.00000 0.00000 2.11566 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A51 2.10698 0.00000 0.00000 -0.00000 -0.00000 2.10698 A52 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A53 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 A54 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A55 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 A56 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09360 -0.00000 0.00000 -0.00000 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D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000021 0.000004 NO Predicted change in Energy=-1.103209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983393 6.705351 2 9 0 -2.015820 10.796386 2.824369 3 9 0 2.461921 9.478500 0.052751 4 8 0 1.049063 8.394232 4.505522 5 7 0 1.083581 11.158343 5.096596 6 7 0 2.107078 10.873411 5.928115 7 7 0 2.704420 12.485606 4.456995 8 7 0 -0.529294 7.361546 6.476198 9 7 0 3.815243 4.266424 11.913516 10 6 0 3.051368 11.696196 5.506312 11 6 0 1.457777 12.111897 4.225239 12 6 0 -0.144641 10.403713 5.144057 13 6 0 -0.084435 9.167517 4.203926 14 6 0 -1.387741 8.321467 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201485 7.296354 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738412 11.211702 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089772 6.418182 10.052229 22 6 0 0.857431 5.854169 10.892029 23 6 0 2.034938 5.317649 10.349718 24 6 0 2.252407 5.352669 8.964998 25 6 0 1.295650 5.915979 8.134338 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202558 9.324516 2.032185 28 6 0 1.349020 9.801978 0.737676 29 6 0 0.392156 10.601097 0.127937 30 6 0 -0.751291 10.927087 0.851524 31 6 0 -0.895472 10.448476 2.144773 32 1 0 4.023669 11.731608 5.978898 33 1 0 0.798728 12.498505 3.461023 34 1 0 0.851650 7.943409 5.351502 35 1 0 -2.242823 8.955945 4.124740 36 1 0 -2.739597 7.103868 8.978926 37 1 0 -0.985774 6.852613 10.484251 38 1 0 0.697625 5.833809 11.965115 39 1 0 3.164661 4.936639 8.549746 40 1 0 1.455237 5.938321 7.061679 41 1 0 1.971926 8.707471 2.479592 42 1 0 0.541106 10.957480 -0.885612 43 1 0 -1.532113 11.548535 0.425907 44 1 0 -0.974364 11.057406 4.872955 45 1 0 -0.277739 10.078346 6.177003 46 1 0 -0.497669 6.482883 3.650289 47 1 0 -2.273076 6.493707 3.600656 48 1 0 -1.346258 7.412245 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413712 3.860092 5.492000 2.826812 0.000000 6 N 5.915558 5.161149 6.049099 3.047867 1.349132 7 N 7.603649 5.272532 5.338432 4.413831 2.190396 8 N 2.553814 5.229124 7.395237 2.727859 4.349751 9 N 9.344982 12.619599 13.025934 8.920141 10.071292 10 C 7.196434 5.803349 5.916668 3.989207 2.080706 11 C 6.559592 3.969746 5.035151 3.750552 1.344824 12 C 4.052612 3.006070 5.794100 2.422946 1.442306 13 C 4.016749 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900285 2.441551 3.831519 15 C 3.744745 3.803338 5.649029 2.946297 5.024929 16 C 1.735412 4.199873 7.172932 2.922787 4.249579 17 C 1.715008 6.301592 9.520812 4.941143 5.873333 18 C 2.541795 6.309951 8.755333 4.027016 5.291366 19 C 8.184294 11.505244 12.136646 7.887247 9.074481 20 C 3.980050 7.583434 9.425495 4.684663 5.985499 21 C 4.700578 8.667197 10.764119 5.997306 6.957311 22 C 6.075185 9.887782 11.541236 6.875763 7.859545 23 C 6.759742 10.151654 11.114069 6.677720 7.912906 24 C 6.290350 9.249819 9.823163 5.530467 7.073651 25 C 4.973047 7.935992 8.908636 4.401232 6.062609 26 C 5.254620 2.376096 3.627787 2.357450 2.959180 27 C 6.423534 3.626557 2.351142 2.646958 3.573191 28 C 7.602387 4.082313 1.346221 4.033409 4.572786 29 C 7.848043 3.620391 2.355802 4.946214 5.047392 30 C 6.926012 2.346963 3.614024 4.796700 4.630429 31 C 5.593400 1.355755 4.073021 3.684327 3.624061 32 H 7.990449 6.877581 6.529531 4.707143 3.122693 33 H 6.731194 3.350256 4.847985 4.242487 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233352 35 H 2.858691 2.264888 6.244099 3.361105 4.106096 36 H 2.451175 7.213676 10.600532 6.002527 6.791756 37 H 4.426989 8.676874 11.295933 6.500950 7.200581 38 H 6.776864 10.749102 12.581771 7.894606 8.699206 39 H 7.115727 9.692985 9.660294 5.725946 7.413821 40 H 4.911152 7.321464 7.916525 3.567971 5.590018 41 H 6.561848 4.514926 2.593094 2.248153 3.693865 42 H 8.886863 4.508634 2.599507 5.991042 6.010111 43 H 7.367734 2.559750 4.514045 5.766746 5.367443 44 H 4.110074 2.312891 6.126612 3.364782 2.072521 45 H 3.472010 3.844043 6.735876 2.718546 2.046183 46 H 4.221930 4.646853 5.538518 2.603279 5.143159 47 H 3.518574 4.379709 6.626977 3.932860 5.938334 48 H 4.645936 3.475776 4.927483 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425387 6.386711 0.000000 9 N 9.077176 11.152963 7.617035 0.000000 10 C 1.321581 1.358163 5.705349 9.840594 0.000000 11 C 2.203459 1.321926 5.619707 11.234710 2.086501 12 C 2.430144 3.594924 3.343252 9.958543 3.466441 13 C 3.268888 4.341828 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690470 15 C 5.704050 6.832742 3.156641 10.327851 6.706619 16 C 4.708198 6.396356 1.304223 8.880048 5.965774 17 C 5.992453 7.999200 2.304994 7.760226 7.312933 18 C 5.202795 7.317347 1.376159 6.856218 6.506625 19 C 8.147487 10.283116 6.471358 1.163318 8.997969 20 C 5.569566 7.799479 2.454855 5.389542 6.791122 21 C 6.456278 8.713655 3.724395 4.831521 7.641306 22 C 7.169020 9.423216 4.867727 3.508992 8.243094 23 C 7.100863 9.303333 5.075132 2.592301 8.073263 24 C 6.302568 8.450160 4.238818 3.509436 7.269194 25 C 5.486525 7.659470 2.858236 4.832346 6.587865 26 C 3.959598 4.231500 4.394711 11.254135 4.543497 27 C 4.288999 4.257674 5.157694 11.403996 4.594837 28 C 5.353810 4.782500 6.512634 12.713144 5.406103 29 C 6.054517 5.257251 7.186388 13.811063 6.098981 30 C 5.826228 5.231667 6.663281 13.696179 6.059604 31 C 4.848665 4.738723 5.331459 12.483466 5.332381 32 H 2.100572 2.150609 6.330421 9.538978 1.081648 33 H 3.230984 2.150299 6.102726 12.178307 3.146632 34 H 3.239366 4.986427 1.873636 8.084746 4.352715 35 H 5.084337 6.086388 3.317776 10.925054 6.119328 36 H 6.856177 8.890911 3.348953 7.721971 8.166015 37 H 6.818426 9.037476 4.065942 5.637459 8.033598 38 H 7.989337 10.229639 5.828167 3.489829 9.034591 39 H 6.575461 8.599380 4.881095 3.491045 7.413969 40 H 5.105386 7.156241 2.511319 5.648467 6.174133 41 H 4.074540 4.326775 4.903109 10.588656 4.388474 42 H 6.991868 5.963099 8.262732 14.809047 6.906794 43 H 6.631275 5.922499 7.425802 14.614668 6.844021 44 H 3.262285 3.968152 4.053129 10.891615 4.125010 45 H 2.526148 4.200786 2.744777 9.134469 3.761677 46 H 5.590164 6.851047 2.959529 9.580961 6.574125 47 H 6.616995 7.836558 3.473134 10.541919 7.684212 48 H 6.029469 6.810228 4.157806 11.271595 6.880554 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323890 1.554237 0.000000 14 C 4.741923 2.545060 1.562886 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953081 2.505770 1.501871 2.481056 17 C 7.162050 4.732499 4.781467 3.914705 4.691984 18 C 6.617674 4.331328 4.226763 3.662040 4.345549 19 C 10.276603 8.882834 8.851083 8.889262 9.228542 20 C 7.318171 5.298785 5.225766 4.916220 5.464048 21 C 8.292594 6.322786 6.462315 6.129744 6.764066 22 C 9.163279 7.398762 7.523039 7.323995 7.872312 23 C 9.165379 7.597204 7.555394 7.514811 7.903340 24 C 8.293607 6.771889 6.533123 6.569727 6.831546 25 C 7.327806 5.581753 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555857 3.558562 2.529320 3.631784 3.688253 28 C 4.184573 4.691408 3.804238 4.784255 4.697966 29 C 4.495103 5.048621 4.346950 5.135724 5.138535 30 C 4.203060 4.366668 3.844397 4.425734 4.666691 31 C 3.554306 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453659 5.157675 6.595073 7.551891 33 H 1.080665 2.847929 3.525247 4.801867 5.820943 34 H 4.360293 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080585 5.685859 5.840305 4.953290 5.697778 37 H 8.532658 6.468036 6.753790 6.299237 7.052738 38 H 9.994894 8.253500 8.483000 8.258005 8.858137 39 H 8.549804 7.241484 6.880632 7.045290 7.165092 40 H 6.794000 5.116308 4.578760 4.582250 4.736418 41 H 3.860279 3.802167 2.722791 3.875185 3.838270 42 H 5.319188 6.093752 5.431267 6.189513 6.109928 43 H 4.867417 5.049420 4.694513 5.099549 5.380123 44 H 2.728882 1.090528 2.193458 2.811999 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986664 4.210568 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410208 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451290 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420473 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976994 8.524248 12.810468 9.495459 30 C 5.864678 8.201588 7.933837 12.642358 9.045035 31 C 4.513858 6.829842 6.574512 11.406907 7.713147 32 H 6.755942 7.922145 7.025863 8.792123 7.098738 33 H 5.677229 7.564796 7.155651 11.189753 8.006921 34 H 2.414120 4.133192 3.109912 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781261 5.694144 36 H 3.491534 1.081049 2.215449 6.611604 2.942187 37 H 4.824490 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409025 39 H 6.175169 5.882378 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648539 6.840813 42 H 7.644920 10.048519 9.604235 13.825678 10.568111 43 H 6.509881 8.765171 8.638859 13.542563 9.826035 44 H 3.360263 5.081027 4.953755 9.799815 6.063665 45 H 2.558338 3.871798 3.485469 8.044569 4.414994 46 H 2.756293 4.798091 4.169255 8.518657 5.050779 47 H 2.703064 4.532841 4.421249 9.433381 5.597160 48 H 3.435157 5.726937 5.397136 10.189866 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850092 6.650122 27 C 8.627746 9.521516 9.269800 8.058638 6.990212 28 C 10.014046 10.905859 10.628784 9.396877 8.355504 29 C 10.780566 11.773508 11.623182 10.445103 9.320358 30 C 10.267464 11.363724 11.377370 10.291977 9.074169 31 C 8.911806 10.034680 10.111073 9.076996 7.824284 32 H 7.857794 8.289042 8.012365 7.262577 6.775659 33 H 9.011313 9.968475 10.027314 9.136186 8.088043 34 H 5.030848 5.921351 5.768617 4.661696 3.471567 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175346 8.952795 8.569350 7.307110 6.342391 42 H 11.859157 12.839652 12.659852 11.461979 10.360770 43 H 11.003043 12.152179 12.248666 11.208364 9.956999 44 H 7.009264 8.164460 8.485025 7.726635 6.497988 45 H 5.333808 6.431466 6.739752 6.042067 4.861276 46 H 6.415248 7.394213 7.256323 6.089863 4.862517 47 H 6.811411 7.960729 8.092709 7.110424 5.798607 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382791 2.726834 2.397688 1.386489 32 H 5.510009 5.415654 6.192547 6.978516 7.052480 33 H 3.027616 3.504121 3.871782 3.856802 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062022 4.101708 36 H 7.271858 8.290300 9.587221 10.018907 9.199187 37 H 8.272496 9.073948 10.447285 11.099688 10.461633 38 H 9.975706 10.540546 11.925858 12.764761 12.310676 39 H 8.076084 8.098266 9.380646 10.521394 10.511078 40 H 5.840844 6.068441 7.411623 8.423087 8.265747 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958911 4.029721 45 H 3.453155 4.465318 5.684101 6.108456 5.413441 46 H 3.330105 3.685636 4.786436 5.491670 5.258171 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207546 3.967098 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367487 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980540 4.932100 0.000000 35 H 2.821927 7.100080 4.716067 3.479359 0.000000 36 H 7.828975 8.726851 8.489353 5.173016 5.219205 37 H 9.082140 8.318493 9.186201 5.559773 6.815245 38 H 10.966869 9.037777 10.804998 6.943631 8.936747 39 H 9.374897 7.315652 9.416717 4.961799 8.060793 40 H 7.074128 6.428953 7.512106 2.703590 5.604223 41 H 3.371227 5.059664 4.087975 3.175953 4.531265 42 H 3.392061 7.736215 4.618914 6.934166 6.071246 43 H 2.137743 7.857223 3.942993 6.552919 4.572526 44 H 2.796426 5.163138 2.685922 3.641471 2.566116 45 H 4.096031 4.612443 3.793745 2.552435 3.055017 46 H 4.260370 7.308491 6.156637 2.616855 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765517 5.621147 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727035 2.462672 0.000000 39 H 6.304073 4.963808 4.307660 0.000000 40 H 4.757202 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732873 9.992844 7.244899 5.378725 42 H 11.087040 12.184214 13.835378 11.496066 9.443888 43 H 9.714280 11.113976 13.068403 11.479269 9.188702 44 H 5.967035 7.011923 8.965503 8.253128 6.074414 45 H 4.770643 5.427619 7.243595 6.627004 4.574458 46 H 5.814314 6.861340 8.425341 6.309375 3.968372 47 H 5.432839 7.012122 8.900827 7.515779 5.117368 48 H 6.732157 8.111853 9.907823 8.018688 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523950 6.455654 6.093238 4.759035 4.400002 47 H 4.917070 6.926145 6.014927 4.912509 4.844438 48 H 3.562910 5.188882 4.586887 4.420656 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970371060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426336464 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000013 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 4.11D-15 for 390. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 390. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 2199 1151. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000286 -0.000002992 -0.000001968 2 9 -0.000000474 -0.000001571 -0.000000820 3 9 0.000002073 0.000002700 0.000001344 4 8 0.000000616 0.000000648 0.000000546 5 7 -0.000001790 0.000000627 0.000000949 6 7 -0.000002499 0.000001599 0.000001322 7 7 -0.000002840 0.000002362 0.000002004 8 7 0.000000459 -0.000000854 -0.000000612 9 7 0.000000110 0.000001888 0.000001200 10 6 -0.000002668 0.000002072 0.000001988 11 6 -0.000002464 0.000001036 0.000001052 12 6 -0.000001386 -0.000000180 0.000000101 13 6 0.000000073 -0.000000199 -0.000000137 14 6 0.000000776 -0.000001232 -0.000001003 15 6 0.000002307 -0.000001204 -0.000001257 16 6 0.000000457 -0.000001601 -0.000001020 17 6 -0.000000294 -0.000002614 -0.000001504 18 6 0.000000065 -0.000001423 -0.000001084 19 6 0.000000136 0.000001255 0.000000901 20 6 0.000000011 -0.000000723 -0.000000530 21 6 -0.000000695 -0.000001150 -0.000000529 22 6 -0.000000867 -0.000000371 -0.000000100 23 6 0.000000101 0.000000636 0.000000301 24 6 0.000000797 0.000001058 0.000000431 25 6 0.000000730 0.000000408 0.000000103 26 6 0.000000471 0.000000225 -0.000000039 27 6 0.000001054 0.000001331 0.000000693 28 6 0.000001668 0.000001593 0.000000661 29 6 0.000001087 0.000000946 0.000000386 30 6 0.000000380 -0.000000133 -0.000000156 31 6 0.000000297 -0.000000588 -0.000000319 32 1 -0.000002973 0.000003050 0.000002573 33 1 -0.000002265 0.000000715 0.000000894 34 1 0.000000537 0.000000536 0.000000083 35 1 0.000000379 -0.000001953 -0.000001331 36 1 -0.000000775 -0.000003184 -0.000001897 37 1 -0.000001318 -0.000001973 -0.000000988 38 1 -0.000001257 -0.000000788 -0.000000232 39 1 0.000001381 0.000001892 0.000000943 40 1 0.000001333 0.000000676 0.000000219 41 1 0.000001466 0.000001890 0.000000899 42 1 0.000001402 0.000001229 0.000000478 43 1 0.000000186 -0.000000742 -0.000000525 44 1 -0.000001819 -0.000001009 -0.000000262 45 1 -0.000001717 -0.000000687 -0.000000144 46 1 0.000002697 -0.000000398 -0.000000786 47 1 0.000002734 -0.000001882 -0.000001745 48 1 0.000002602 -0.000000921 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003184 RMS 0.000001354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000053 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= 2.27D-12 DEPred=-1.10D-11 R=-2.06D-01 Trust test=-2.06D-01 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-4.08392532D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 -0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 -0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 -0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 -0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -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 0.000130 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.269426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995622 7.983383 6.705345 2 9 0 -2.015821 10.796396 2.824374 3 9 0 2.461898 9.478485 0.052731 4 8 0 1.049061 8.394237 4.505518 5 7 0 1.083590 11.158335 5.096604 6 7 0 2.107064 10.873407 5.928153 7 7 0 2.704455 12.485574 4.457021 8 7 0 -0.529292 7.361555 6.476196 9 7 0 3.815250 4.266444 11.913519 10 6 0 3.051371 11.696177 5.506358 11 6 0 1.457815 12.111871 4.225240 12 6 0 -0.144641 10.403718 5.144053 13 6 0 -0.084437 9.167521 4.203922 14 6 0 -1.387742 8.321472 4.371862 15 6 0 -1.376302 7.099210 3.446649 16 6 0 -1.519538 7.873715 5.799363 17 6 0 -2.201486 7.296345 8.061286 18 6 0 -0.888085 7.035865 7.764221 19 6 0 3.016505 4.738429 11.211703 20 6 0 0.111995 6.451378 8.664036 21 6 0 -0.089780 6.418168 10.052225 22 6 0 0.857424 5.854158 10.892026 23 6 0 2.034944 5.317662 10.349718 24 6 0 2.252424 5.352701 8.965000 25 6 0 1.295665 5.916008 8.134339 26 6 0 0.061834 9.644874 2.768030 27 6 0 1.202546 9.324511 2.032173 28 6 0 1.349003 9.801970 0.737662 29 6 0 0.392139 10.601091 0.127927 30 6 0 -0.751303 10.927088 0.851520 31 6 0 -0.895478 10.448480 2.144772 32 1 0 4.023662 11.731588 5.978967 33 1 0 0.798788 12.498472 3.461002 34 1 0 0.851649 7.943417 5.351499 35 1 0 -2.242824 8.955951 4.124740 36 1 0 -2.739600 7.103852 8.978918 37 1 0 -0.985793 6.852579 10.484245 38 1 0 0.697609 5.833783 11.965110 39 1 0 3.164687 4.936689 8.549750 40 1 0 1.455261 5.938363 7.061682 41 1 0 1.971915 8.707464 2.479577 42 1 0 0.541084 10.957471 -0.885623 43 1 0 -1.532125 11.548539 0.425906 44 1 0 -0.974356 11.057419 4.872945 45 1 0 -0.277749 10.078351 6.176997 46 1 0 -0.497675 6.482887 3.650284 47 1 0 -2.273082 6.493714 3.600655 48 1 0 -1.346265 7.412250 2.399756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892340 0.000000 3 F 8.733678 5.428523 0.000000 4 O 4.622500 4.241475 4.795728 0.000000 5 N 5.413717 3.860101 5.492020 2.826802 0.000000 6 N 5.915545 5.161158 6.049156 3.047876 1.349132 7 N 7.603654 5.272558 5.338463 4.413810 2.190396 8 N 2.553814 5.229121 7.395236 2.727857 4.349735 9 N 9.344983 12.619597 13.025944 8.920143 10.071269 10 C 7.196425 5.803368 5.916729 3.989202 2.080706 11 C 6.559606 3.969766 5.035150 3.750525 1.344824 12 C 4.052623 3.006064 5.794106 2.422946 1.442306 13 C 4.016753 2.878651 4.879847 1.404901 2.474774 14 C 2.853896 2.985708 5.900280 2.441551 3.831517 15 C 3.744737 3.803340 5.649018 2.946300 5.024929 16 C 1.735412 4.199872 7.172928 2.922786 4.249573 17 C 1.715008 6.301594 9.520811 4.941145 5.873332 18 C 2.541795 6.309950 8.755333 4.027016 5.291355 19 C 8.184294 11.505241 12.136654 7.887249 9.074458 20 C 3.980050 7.583432 9.425497 4.684663 5.985483 21 C 4.700577 8.667199 10.764129 5.997313 6.957310 22 C 6.075184 9.887783 11.541247 6.875770 7.859539 23 C 6.759743 10.151651 11.114075 6.677721 7.912884 24 C 6.290351 9.249811 9.823161 5.530461 7.073616 25 C 4.973048 7.935985 8.908632 4.401224 6.062574 26 C 5.254621 2.376095 3.627787 2.357451 2.959190 27 C 6.423533 3.626557 2.351142 2.646961 3.573205 28 C 7.602385 4.082314 1.346221 4.033412 4.572805 29 C 7.848040 3.620392 2.355802 4.946215 5.047412 30 C 6.926011 2.346963 3.614025 4.796701 4.630447 31 C 5.593401 1.355755 4.073021 3.684327 3.624075 32 H 7.990433 6.877601 6.529613 4.707145 3.122692 33 H 6.731221 3.350281 4.847945 4.242452 2.133606 34 H 4.078724 4.769511 5.746849 0.978721 3.233337 35 H 2.858691 2.264888 6.244094 3.361105 4.106098 36 H 2.451174 7.213677 10.600532 6.002529 6.791757 37 H 4.426987 8.676881 11.295947 6.500962 7.200593 38 H 6.776863 10.749106 12.581786 7.894616 8.699207 39 H 7.115728 9.692974 9.660287 5.725934 7.413775 40 H 4.911155 7.321452 7.916512 3.567953 5.589971 41 H 6.561846 4.514926 2.593094 2.248156 3.693876 42 H 8.886860 4.508634 2.599507 5.991044 6.010133 43 H 7.367734 2.559751 4.514045 5.766747 5.367461 44 H 4.110097 2.312883 6.126609 3.364782 2.072522 45 H 3.472013 3.844030 6.735885 2.718549 2.046182 46 H 4.221922 4.646854 5.538508 2.603282 5.143156 47 H 3.518562 4.379711 6.626965 3.932862 5.938333 48 H 4.645930 3.475780 4.927470 3.337082 5.216352 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425362 6.386686 0.000000 9 N 9.077140 11.152907 7.617036 0.000000 10 C 1.321581 1.358163 5.705320 9.840536 0.000000 11 C 2.203459 1.321926 5.619689 11.234673 2.086501 12 C 2.430143 3.594925 3.343250 9.958541 3.466440 13 C 3.268898 4.341826 2.936433 9.933076 4.233643 14 C 4.598705 5.838928 2.467103 10.019529 5.690470 15 C 5.704057 6.832740 3.156645 10.327858 6.706623 16 C 4.708183 6.396346 1.304223 8.880049 5.965759 17 C 5.992432 7.999193 2.304994 7.760226 7.312912 18 C 5.202768 7.317325 1.376159 6.856218 6.506594 19 C 8.147451 10.283062 6.471360 1.163318 8.997913 20 C 5.569533 7.799445 2.454855 5.389543 6.791081 21 C 6.456257 8.713637 3.724397 4.831521 7.641277 22 C 7.168996 9.423189 4.867728 3.508992 8.243058 23 C 7.100827 9.303283 5.075133 2.592301 8.073209 24 C 6.302520 8.450093 4.238818 3.509437 7.269126 25 C 5.486478 7.659410 2.858236 4.832347 6.587803 26 C 3.959626 4.231514 4.394710 11.254137 4.543525 27 C 4.289043 4.257691 5.157693 11.404002 4.594879 28 C 5.353861 4.782532 6.512633 12.713151 5.406158 29 C 6.054563 5.257293 7.186386 13.811068 6.099036 30 C 5.826263 5.231708 6.663279 13.696182 6.059649 31 C 4.848690 4.738751 5.331457 12.483467 5.332413 32 H 2.100572 2.150610 6.330388 9.538905 1.081648 33 H 3.230983 2.150299 6.102713 12.178275 3.146632 34 H 3.239358 4.986399 1.873634 8.084749 4.352696 35 H 5.084335 6.086396 3.317776 10.925055 6.119331 36 H 6.856156 8.890906 3.348953 7.721971 8.165994 37 H 6.818416 9.037477 4.065944 5.637458 8.033585 38 H 7.989320 10.229622 5.828169 3.489828 9.034564 39 H 6.575406 8.599297 4.881094 3.491046 7.413889 40 H 5.105330 7.156166 2.511318 5.648467 6.174060 41 H 4.074586 4.326779 4.903108 10.588664 4.388511 42 H 6.991917 5.963147 8.262729 14.809053 6.906855 43 H 6.631306 5.922544 7.425800 14.614669 6.844065 44 H 3.262280 3.968157 4.053135 10.891618 4.125010 45 H 2.526138 4.200784 2.744771 9.134472 3.761670 46 H 5.590172 6.851038 2.959533 9.580970 6.574126 47 H 6.616996 7.836557 3.473139 10.541927 7.684213 48 H 6.029484 6.810234 4.157809 11.271602 6.880567 11 12 13 14 15 11 C 0.000000 12 C 2.515923 0.000000 13 C 3.323882 1.554238 0.000000 14 C 4.741922 2.545060 1.562885 0.000000 15 C 5.810782 3.913814 2.553485 1.532995 0.000000 16 C 5.413360 2.953082 2.505770 1.501871 2.481056 17 C 7.162055 4.732508 4.781470 3.914705 4.691979 18 C 6.617664 4.331331 4.226765 3.662041 4.345549 19 C 10.276568 8.882833 8.851085 8.889264 9.228548 20 C 7.318151 5.298786 5.225767 4.916220 5.464050 21 C 8.292591 6.322798 6.462323 6.129747 6.764066 22 C 9.163268 7.398772 7.523045 7.323998 7.872313 23 C 9.165347 7.597204 7.555395 7.514813 7.903345 24 C 8.293558 6.771877 6.533118 6.569728 6.831554 25 C 7.327760 5.581741 5.284430 5.209910 5.523930 26 C 3.187209 2.502791 1.520213 2.534747 3.001527 27 C 3.555852 3.558567 2.529320 3.631780 3.688247 28 C 4.184577 4.691413 3.804238 4.784251 4.697957 29 C 4.495119 5.048624 4.346950 5.135720 5.138527 30 C 4.203082 4.366668 3.844396 4.425731 4.666687 31 C 3.554322 3.092159 2.557096 3.118721 3.625422 32 H 3.131094 4.453658 5.157683 6.595072 7.551898 33 H 1.080665 2.847931 3.525230 4.801865 5.820932 34 H 4.360265 2.662463 1.921359 2.473356 3.050394 35 H 4.864634 2.745433 2.170177 1.093068 2.158276 36 H 8.080594 5.685870 5.840309 4.953289 5.697771 37 H 8.532673 6.468058 6.753803 6.299240 7.052735 38 H 9.994894 8.253515 8.483010 8.258008 8.858137 39 H 8.549739 7.241466 6.880622 7.045290 7.165104 40 H 6.793939 5.116286 4.578747 4.582249 4.736430 41 H 3.860263 3.802173 2.722792 3.875181 3.838263 42 H 5.319206 6.093755 5.431267 6.189508 6.109920 43 H 4.867445 5.049419 4.694512 5.099546 5.380120 44 H 2.728891 1.090528 2.193459 2.812006 4.226499 45 H 3.310098 1.091126 2.181744 2.752675 4.187707 46 H 5.986651 4.210570 2.772101 2.166400 1.092386 47 H 6.772990 4.711738 3.507612 2.172392 1.092959 48 H 5.769029 4.233668 2.815706 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726521 6.610257 5.692905 0.000000 20 C 3.590445 2.535640 1.466783 4.226225 0.000000 21 C 4.716954 3.032216 2.500760 3.716843 1.403169 22 C 5.971915 4.410206 3.771789 2.451261 2.424102 23 C 6.314545 5.205713 4.263932 1.428983 2.797243 24 C 5.532130 4.942849 3.760014 2.451291 2.424686 25 C 4.148505 3.760416 2.481901 3.717278 1.402952 26 C 3.850549 6.217457 5.715873 10.202887 6.705507 27 C 4.868909 7.214645 6.516518 10.420478 7.309295 28 C 6.129234 8.515844 7.875813 11.752683 8.693909 29 C 6.577102 8.976994 8.524247 12.810472 9.495459 30 C 5.864676 8.201588 7.933836 12.642360 9.045035 31 C 4.513857 6.829843 6.574512 11.406908 7.713147 32 H 6.755924 7.922115 7.025824 8.792051 7.098687 33 H 5.677230 7.564812 7.155649 11.189723 8.006909 34 H 2.414118 4.133193 3.109912 7.021434 3.707583 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491533 1.081049 2.215450 6.611604 2.942188 37 H 4.824491 2.746919 2.727942 4.584454 2.163160 38 H 6.862470 5.077763 4.648322 2.672958 3.409026 39 H 6.175169 5.882379 4.631259 2.673436 3.409732 40 H 3.766757 4.026800 2.681295 4.593474 2.152925 41 H 4.889413 7.110837 6.237091 9.648546 6.840816 42 H 7.644917 10.048518 9.604234 13.825683 10.568112 43 H 6.509879 8.765171 8.638858 13.542564 9.826035 44 H 3.360274 5.081047 4.953768 9.799819 6.063674 45 H 2.558332 3.871804 3.485471 8.044572 4.414996 46 H 2.756292 4.798086 4.169254 8.518665 5.050782 47 H 2.703063 4.532833 4.421247 9.433388 5.597161 48 H 3.435157 5.726933 5.397136 10.189872 6.503153 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386615 0.000000 26 C 7.968320 9.000100 8.949856 7.850087 6.650117 27 C 8.627755 9.521525 9.269804 8.058635 6.990206 28 C 10.014055 10.905868 10.628789 9.396874 8.355499 29 C 10.780574 11.773516 11.623185 10.445099 9.320353 30 C 10.267470 11.363730 11.377371 10.291973 9.074163 31 C 8.911811 10.034685 10.111073 9.076990 7.824278 32 H 7.857752 8.288992 8.012297 7.262497 6.775586 33 H 9.011319 9.968473 10.027289 9.136142 8.088003 34 H 5.030854 5.921357 5.768619 4.661691 3.471561 35 H 6.797869 8.064045 8.383722 7.524545 6.151345 36 H 2.940017 4.261490 5.278811 5.290277 4.290414 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877632 3.395951 2.145015 1.084695 41 H 8.175356 8.952806 8.569355 7.307108 6.342387 42 H 11.859164 12.839661 12.659856 11.461976 10.360765 43 H 11.003048 12.152184 12.248667 11.208360 9.956994 44 H 7.009284 8.164476 8.485030 7.726630 6.497984 45 H 5.333822 6.431478 6.739755 6.042060 4.861267 46 H 6.415248 7.394215 7.256330 6.089874 4.862526 47 H 6.811407 7.960728 8.092715 7.110437 5.798619 48 H 7.818391 8.910810 8.889419 7.764968 6.488757 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431577 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510043 5.415708 6.192617 6.978585 7.052533 33 H 3.027596 3.504084 3.871750 3.856787 3.417810 34 H 3.192660 3.612267 4.998907 5.878782 5.632189 35 H 2.761653 4.047870 5.008918 5.062018 4.101705 36 H 7.271860 8.290301 9.587221 10.018907 9.199187 37 H 8.272509 9.073962 10.447298 11.099700 10.461643 38 H 9.975716 10.540559 11.925872 12.764773 12.310686 39 H 8.076075 8.098258 9.380638 10.521386 10.511070 40 H 5.840831 6.068428 7.411611 8.423076 8.265736 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738548 3.976413 4.906599 4.958905 4.029715 45 H 3.453155 4.465324 5.684107 6.108457 5.413438 46 H 3.330103 3.685629 4.786429 5.491664 5.258168 47 H 4.009353 4.749057 5.679858 6.002815 5.434000 48 H 2.665141 3.207538 3.967088 4.283919 3.886527 31 32 33 34 35 31 C 0.000000 32 H 6.367524 0.000000 33 H 2.967401 4.162700 0.000000 34 H 4.428419 4.980524 4.932069 0.000000 35 H 2.821925 7.100082 4.716079 3.479358 0.000000 36 H 7.828976 8.726818 8.489376 5.173017 5.219205 37 H 9.082151 8.318467 9.186227 5.559784 6.815248 38 H 10.966877 9.037734 10.805007 6.943640 8.936749 39 H 9.374888 7.315559 9.416655 4.961790 8.060791 40 H 7.074117 6.428873 7.512049 2.703574 5.604221 41 H 3.371227 5.059716 4.087929 3.175956 4.531262 42 H 3.392060 7.736291 4.618901 6.934167 6.071241 43 H 2.137743 7.857274 3.943011 6.552919 4.572524 44 H 2.796419 5.163136 2.685937 3.641472 2.566123 45 H 4.096026 4.612434 3.793751 2.552436 3.055006 46 H 4.260369 7.308496 6.156615 2.616860 3.063773 47 H 4.433685 8.528815 6.746333 3.864070 2.517577 48 H 3.080084 7.765536 5.621134 3.718300 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324863 0.000000 38 H 4.727032 2.462671 0.000000 39 H 6.304078 4.963808 4.307661 0.000000 40 H 4.757207 4.302147 4.962719 2.477869 0.000000 41 H 8.186047 8.732888 9.992859 7.244891 5.378711 42 H 11.087039 12.184227 13.835390 11.496059 9.443877 43 H 9.714280 11.113986 13.068411 11.479261 9.188692 44 H 5.967058 7.011953 8.965525 8.253115 6.074400 45 H 4.770651 5.427643 7.243613 6.626991 4.574438 46 H 5.814307 6.861337 8.425341 6.309389 3.968388 47 H 5.432828 7.012111 8.900822 7.515797 5.117389 48 H 6.732151 8.111851 9.907824 8.018698 5.635108 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956568 2.523423 0.000000 44 H 4.464416 5.955473 4.508710 0.000000 45 H 4.539960 7.164073 6.067121 1.773242 0.000000 46 H 3.523943 6.455647 6.093236 4.759041 4.400001 47 H 4.917063 6.926135 6.014923 4.912516 4.844431 48 H 3.562902 5.188872 4.586884 4.420660 4.745247 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774160 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327416 0.0737623 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8969363982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8425329797 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= -0.000013 -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 4.00D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 4.55D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3617 722. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000171 -0.000003060 -0.000001838 2 9 -0.000000505 -0.000001542 -0.000000993 3 9 0.000002198 0.000002693 0.000001278 4 8 0.000000628 0.000000880 0.000000178 5 7 -0.000002232 0.000000753 0.000000760 6 7 -0.000002027 0.000001265 0.000001326 7 7 -0.000002746 0.000002015 0.000001849 8 7 0.000000364 -0.000000946 -0.000000685 9 7 0.000000050 0.000001895 0.000001145 10 6 -0.000002766 0.000002488 0.000002069 11 6 -0.000002340 0.000001245 0.000001386 12 6 -0.000001442 -0.000000514 0.000000005 13 6 0.000000218 -0.000000086 -0.000000115 14 6 0.000000736 -0.000001332 -0.000000940 15 6 0.000002302 -0.000001016 -0.000001066 16 6 0.000000316 -0.000001666 -0.000001211 17 6 -0.000000453 -0.000002549 -0.000001641 18 6 -0.000000014 -0.000001407 -0.000000777 19 6 0.000000161 0.000001310 0.000000880 20 6 0.000000014 -0.000000722 -0.000000379 21 6 -0.000000730 -0.000001080 -0.000000681 22 6 -0.000000568 -0.000000520 -0.000000189 23 6 -0.000000059 0.000000668 0.000000433 24 6 0.000000772 0.000001038 0.000000528 25 6 0.000000743 0.000000349 0.000000092 26 6 0.000000556 0.000000208 0.000000116 27 6 0.000001310 0.000001277 0.000000520 28 6 0.000001297 0.000001683 0.000000883 29 6 0.000001189 0.000000922 0.000000354 30 6 0.000000556 -0.000000182 -0.000000225 31 6 0.000000046 -0.000000406 -0.000000367 32 1 -0.000003021 0.000003037 0.000002495 33 1 -0.000002291 0.000000737 0.000000922 34 1 0.000000575 0.000000370 0.000000293 35 1 0.000000337 -0.000001976 -0.000001329 36 1 -0.000000644 -0.000003193 -0.000001914 37 1 -0.000001308 -0.000001930 -0.000000995 38 1 -0.000001245 -0.000000758 -0.000000248 39 1 0.000001354 0.000001873 0.000000961 40 1 0.000001312 0.000000693 0.000000149 41 1 0.000001465 0.000001871 0.000000940 42 1 0.000001374 0.000001221 0.000000551 43 1 0.000000162 -0.000000755 -0.000000505 44 1 -0.000001835 -0.000001019 -0.000000327 45 1 -0.000001702 -0.000000578 -0.000000010 46 1 0.000002728 -0.000000414 -0.000000796 47 1 0.000002726 -0.000001924 -0.000001763 48 1 0.000002609 -0.000000916 -0.000001115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003193 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000052 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= -1.00D-11 DEPred=-1.27D-11 R= 7.88D-01 Trust test= 7.88D-01 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04833 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-4.13456496D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976477D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24089 -0.00000 0.00000 -0.00000 -0.00000 3.24089 R3 2.56201 -0.00000 0.00000 -0.00000 -0.00000 2.56201 R4 2.54399 0.00000 0.00000 0.00000 0.00000 2.54399 R5 2.65488 -0.00000 0.00000 -0.00000 -0.00000 2.65488 R6 1.84951 0.00000 0.00000 0.00000 0.00000 1.84952 R7 2.54949 0.00000 0.00000 0.00000 0.00000 2.54949 R8 2.54135 -0.00000 0.00000 -0.00000 -0.00000 2.54135 R9 2.72556 0.00000 0.00000 0.00000 0.00000 2.72556 R10 2.49743 0.00000 0.00000 -0.00000 -0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 -0.00000 0.00000 -0.00000 -0.00000 2.49808 R13 2.46462 -0.00000 0.00000 -0.00000 -0.00000 2.46462 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19835 -0.00000 0.00000 -0.00000 -0.00000 2.19835 R16 2.04402 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2.65120 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R37 2.65133 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R40 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R44 2.63932 0.00000 0.00000 0.00000 0.00000 2.63932 R45 2.62201 -0.00000 0.00000 -0.00000 -0.00000 2.62201 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R48 2.63026 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56438 0.00000 0.00000 0.00000 0.00000 1.56438 A2 1.85080 0.00000 0.00000 0.00000 0.00000 1.85080 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A5 2.25139 -0.00000 0.00000 -0.00000 -0.00000 2.25139 A6 1.78632 -0.00000 0.00000 -0.00000 -0.00000 1.78632 A7 1.78446 0.00000 0.00000 -0.00000 -0.00000 1.78446 A8 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A12 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 -0.00000 0.00000 -0.00000 -0.00000 2.21176 A15 1.94255 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.86611 0.00000 0.00000 0.00000 0.00000 1.86612 A18 1.93464 0.00000 0.00000 -0.00000 -0.00000 1.93464 A19 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A20 1.89787 -0.00000 0.00000 -0.00000 -0.00000 1.89787 A21 1.91685 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0.00000 0.03222 D103 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D104 3.13661 -0.00000 0.00000 -0.00000 -0.00000 3.13661 D105 -0.02788 -0.00000 0.00000 -0.00000 -0.00000 -0.02788 D106 3.10227 -0.00000 0.00000 -0.00000 -0.00000 3.10227 D107 -3.13143 -0.00000 0.00000 0.00000 0.00000 -3.13143 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D110 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D111 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D112 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D113 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D114 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D115 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D116 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D121 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D122 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D123 -0.00974 0.00000 0.00000 -0.00000 -0.00000 -0.00974 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000023 0.000004 NO Predicted change in Energy=-1.330411D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983393 6.705351 2 9 0 -2.015820 10.796386 2.824369 3 9 0 2.461922 9.478501 0.052751 4 8 0 1.049063 8.394232 4.505522 5 7 0 1.083581 11.158343 5.096596 6 7 0 2.107079 10.873410 5.928114 7 7 0 2.704419 12.485607 4.456994 8 7 0 -0.529294 7.361546 6.476198 9 7 0 3.815243 4.266424 11.913516 10 6 0 3.051368 11.696196 5.506311 11 6 0 1.457776 12.111898 4.225239 12 6 0 -0.144641 10.403713 5.144058 13 6 0 -0.084434 9.167517 4.203926 14 6 0 -1.387741 8.321467 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201485 7.296354 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738412 11.211702 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089772 6.418183 10.052229 22 6 0 0.857431 5.854169 10.892029 23 6 0 2.034938 5.317649 10.349718 24 6 0 2.252407 5.352669 8.964998 25 6 0 1.295650 5.915979 8.134338 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202558 9.324516 2.032185 28 6 0 1.349020 9.801979 0.737676 29 6 0 0.392157 10.601097 0.127937 30 6 0 -0.751291 10.927087 0.851524 31 6 0 -0.895472 10.448476 2.144773 32 1 0 4.023670 11.731608 5.978896 33 1 0 0.798727 12.498506 3.461024 34 1 0 0.851650 7.943409 5.351502 35 1 0 -2.242823 8.955945 4.124740 36 1 0 -2.739597 7.103867 8.978926 37 1 0 -0.985774 6.852614 10.484251 38 1 0 0.697625 5.833810 11.965116 39 1 0 3.164661 4.936638 8.549746 40 1 0 1.455237 5.938321 7.061680 41 1 0 1.971927 8.707471 2.479592 42 1 0 0.541106 10.957480 -0.885612 43 1 0 -1.532113 11.548535 0.425907 44 1 0 -0.974364 11.057406 4.872955 45 1 0 -0.277739 10.078346 6.177004 46 1 0 -0.497669 6.482883 3.650289 47 1 0 -2.273076 6.493707 3.600655 48 1 0 -1.346258 7.412245 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413712 3.860092 5.492000 2.826812 0.000000 6 N 5.915559 5.161149 6.049097 3.047867 1.349132 7 N 7.603650 5.272532 5.338432 4.413832 2.190396 8 N 2.553814 5.229124 7.395238 2.727859 4.349751 9 N 9.344982 12.619600 13.025934 8.920142 10.071292 10 C 7.196434 5.803349 5.916666 3.989207 2.080706 11 C 6.559592 3.969745 5.035151 3.750553 1.344824 12 C 4.052613 3.006070 5.794099 2.422946 1.442306 13 C 4.016749 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900286 2.441551 3.831519 15 C 3.744745 3.803337 5.649029 2.946297 5.024929 16 C 1.735412 4.199873 7.172932 2.922787 4.249580 17 C 1.715008 6.301592 9.520812 4.941143 5.873333 18 C 2.541795 6.309951 8.755333 4.027016 5.291366 19 C 8.184294 11.505244 12.136646 7.887247 9.074481 20 C 3.980050 7.583434 9.425495 4.684663 5.985499 21 C 4.700578 8.667196 10.764119 5.997306 6.957311 22 C 6.075185 9.887781 11.541236 6.875763 7.859546 23 C 6.759742 10.151654 11.114069 6.677720 7.912906 24 C 6.290350 9.249819 9.823163 5.530467 7.073651 25 C 4.973047 7.935992 8.908636 4.401232 6.062609 26 C 5.254620 2.376096 3.627787 2.357450 2.959180 27 C 6.423534 3.626557 2.351142 2.646958 3.573191 28 C 7.602387 4.082313 1.346221 4.033409 4.572785 29 C 7.848043 3.620391 2.355802 4.946214 5.047391 30 C 6.926012 2.346963 3.614024 4.796700 4.630429 31 C 5.593400 1.355755 4.073021 3.684327 3.624061 32 H 7.990450 6.877581 6.529529 4.707143 3.122693 33 H 6.731194 3.350256 4.847987 4.242489 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233353 35 H 2.858691 2.264888 6.244100 3.361105 4.106096 36 H 2.451175 7.213676 10.600532 6.002527 6.791756 37 H 4.426989 8.676873 11.295932 6.500950 7.200581 38 H 6.776864 10.749102 12.581770 7.894606 8.699206 39 H 7.115727 9.692985 9.660294 5.725946 7.413822 40 H 4.911152 7.321464 7.916525 3.567971 5.590019 41 H 6.561848 4.514926 2.593094 2.248153 3.693865 42 H 8.886863 4.508634 2.599507 5.991042 6.010111 43 H 7.367734 2.559750 4.514045 5.766746 5.367443 44 H 4.110073 2.312891 6.126612 3.364782 2.072521 45 H 3.472011 3.844043 6.735876 2.718546 2.046183 46 H 4.221930 4.646852 5.538518 2.603279 5.143159 47 H 3.518574 4.379709 6.626977 3.932860 5.938334 48 H 4.645936 3.475776 4.927483 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425387 6.386712 0.000000 9 N 9.077176 11.152964 7.617035 0.000000 10 C 1.321581 1.358163 5.705350 9.840595 0.000000 11 C 2.203458 1.321926 5.619707 11.234710 2.086501 12 C 2.430144 3.594924 3.343252 9.958542 3.466441 13 C 3.268888 4.341828 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690470 15 C 5.704050 6.832742 3.156641 10.327851 6.706618 16 C 4.708198 6.396356 1.304223 8.880048 5.965774 17 C 5.992454 7.999200 2.304994 7.760226 7.312934 18 C 5.202796 7.317347 1.376159 6.856218 6.506625 19 C 8.147487 10.283117 6.471359 1.163318 8.997970 20 C 5.569567 7.799480 2.454855 5.389543 6.791123 21 C 6.456279 8.713656 3.724395 4.831521 7.641306 22 C 7.169021 9.423217 4.867727 3.508992 8.243094 23 C 7.100864 9.303334 5.075132 2.592301 8.073264 24 C 6.302569 8.450161 4.238818 3.509436 7.269195 25 C 5.486526 7.659471 2.858236 4.832346 6.587866 26 C 3.959597 4.231499 4.394711 11.254135 4.543497 27 C 4.288997 4.257674 5.157695 11.403996 4.594836 28 C 5.353809 4.782499 6.512634 12.713144 5.406101 29 C 6.054516 5.257250 7.186388 13.811063 6.098980 30 C 5.826227 5.231667 6.663281 13.696179 6.059603 31 C 4.848664 4.738722 5.331459 12.483466 5.332381 32 H 2.100572 2.150609 6.330422 9.538980 1.081648 33 H 3.230984 2.150299 6.102727 12.178307 3.146632 34 H 3.239366 4.986428 1.873636 8.084746 4.352716 35 H 5.084337 6.086388 3.317776 10.925054 6.119328 36 H 6.856178 8.890911 3.348953 7.721971 8.166016 37 H 6.818426 9.037476 4.065942 5.637459 8.033598 38 H 7.989338 10.229639 5.828167 3.489829 9.034591 39 H 6.575462 8.599382 4.881095 3.491045 7.413970 40 H 5.105387 7.156242 2.511319 5.648467 6.174134 41 H 4.074539 4.326774 4.903109 10.588656 4.388473 42 H 6.991866 5.963098 8.262732 14.809047 6.906793 43 H 6.631274 5.922498 7.425802 14.614668 6.844020 44 H 3.262286 3.968152 4.053129 10.891615 4.125010 45 H 2.526149 4.200786 2.744777 9.134468 3.761677 46 H 5.590164 6.851047 2.959529 9.580962 6.574125 47 H 6.616995 7.836558 3.473134 10.541919 7.684212 48 H 6.029469 6.810228 4.157806 11.271595 6.880553 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741923 2.545060 1.562886 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953081 2.505770 1.501871 2.481056 17 C 7.162050 4.732499 4.781467 3.914705 4.691984 18 C 6.617675 4.331328 4.226763 3.662040 4.345549 19 C 10.276603 8.882834 8.851083 8.889262 9.228542 20 C 7.318171 5.298785 5.225766 4.916220 5.464048 21 C 8.292594 6.322786 6.462315 6.129744 6.764066 22 C 9.163279 7.398762 7.523038 7.323995 7.872312 23 C 9.165379 7.597204 7.555394 7.514811 7.903340 24 C 8.293608 6.771889 6.533123 6.569727 6.831546 25 C 7.327807 5.581753 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555858 3.558562 2.529320 3.631784 3.688254 28 C 4.184573 4.691408 3.804238 4.784255 4.697966 29 C 4.495103 5.048621 4.346950 5.135725 5.138535 30 C 4.203059 4.366668 3.844397 4.425734 4.666691 31 C 3.554305 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453659 5.157674 6.595073 7.551891 33 H 1.080665 2.847929 3.525247 4.801867 5.820944 34 H 4.360293 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080585 5.685859 5.840305 4.953290 5.697778 37 H 8.532658 6.468036 6.753790 6.299237 7.052738 38 H 9.994894 8.253500 8.482999 8.258005 8.858137 39 H 8.549805 7.241485 6.880632 7.045291 7.165093 40 H 6.794002 5.116309 4.578761 4.582250 4.736418 41 H 3.860279 3.802167 2.722791 3.875185 3.838271 42 H 5.319188 6.093752 5.431267 6.189513 6.109929 43 H 4.867416 5.049420 4.694513 5.099549 5.380123 44 H 2.728882 1.090528 2.193457 2.811999 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986664 4.210568 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420473 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976995 8.524248 12.810468 9.495459 30 C 5.864678 8.201588 7.933837 12.642358 9.045035 31 C 4.513858 6.829842 6.574512 11.406907 7.713147 32 H 6.755943 7.922147 7.025864 8.792124 7.098739 33 H 5.677229 7.564795 7.155651 11.189753 8.006921 34 H 2.414120 4.133192 3.109912 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611604 2.942187 37 H 4.824490 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648539 6.840813 42 H 7.644920 10.048520 9.604235 13.825678 10.568111 43 H 6.509881 8.765171 8.638859 13.542563 9.826035 44 H 3.360263 5.081027 4.953755 9.799815 6.063664 45 H 2.558338 3.871799 3.485469 8.044568 4.414994 46 H 2.756293 4.798091 4.169255 8.518657 5.050780 47 H 2.703064 4.532842 4.421249 9.433382 5.597160 48 H 3.435157 5.726937 5.397136 10.189866 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850092 6.650123 27 C 8.627746 9.521516 9.269800 8.058638 6.990212 28 C 10.014045 10.905859 10.628784 9.396877 8.355504 29 C 10.780566 11.773508 11.623182 10.445103 9.320358 30 C 10.267464 11.363724 11.377370 10.291977 9.074169 31 C 8.911805 10.034680 10.111073 9.076996 7.824284 32 H 7.857795 8.289043 8.012366 7.262579 6.775660 33 H 9.011313 9.968475 10.027314 9.136187 8.088044 34 H 5.030848 5.921351 5.768617 4.661696 3.471568 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175346 8.952795 8.569350 7.307110 6.342392 42 H 11.859157 12.839652 12.659852 11.461979 10.360770 43 H 11.003043 12.152179 12.248666 11.208364 9.956999 44 H 7.009264 8.164459 8.485024 7.726635 6.497988 45 H 5.333808 6.431466 6.739752 6.042067 4.861276 46 H 6.415248 7.394213 7.256323 6.089863 4.862517 47 H 6.811412 7.960729 8.092709 7.110424 5.798607 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431578 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510008 5.415653 6.192545 6.978515 7.052478 33 H 3.027617 3.504123 3.871783 3.856803 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062023 4.101708 36 H 7.271858 8.290300 9.587221 10.018907 9.199187 37 H 8.272496 9.073948 10.447284 11.099688 10.461632 38 H 9.975706 10.540545 11.925858 12.764761 12.310676 39 H 8.076084 8.098266 9.380646 10.521394 10.511078 40 H 5.840844 6.068441 7.411623 8.423088 8.265748 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958911 4.029722 45 H 3.453155 4.465318 5.684101 6.108456 5.413441 46 H 3.330104 3.685636 4.786436 5.491670 5.258171 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207546 3.967098 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367486 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980540 4.932101 0.000000 35 H 2.821927 7.100080 4.716067 3.479359 0.000000 36 H 7.828975 8.726852 8.489353 5.173016 5.219205 37 H 9.082140 8.318494 9.186200 5.559773 6.815245 38 H 10.966869 9.037778 10.804998 6.943631 8.936747 39 H 9.374897 7.315653 9.416718 4.961799 8.060793 40 H 7.074128 6.428954 7.512107 2.703591 5.604223 41 H 3.371227 5.059663 4.087976 3.175953 4.531265 42 H 3.392061 7.736213 4.618914 6.934166 6.071246 43 H 2.137743 7.857221 3.942993 6.552919 4.572527 44 H 2.796426 5.163139 2.685921 3.641471 2.566116 45 H 4.096031 4.612444 3.793745 2.552436 3.055017 46 H 4.260370 7.308491 6.156638 2.616855 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765516 5.621147 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727035 2.462672 0.000000 39 H 6.304073 4.963808 4.307660 0.000000 40 H 4.757201 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732873 9.992844 7.244899 5.378726 42 H 11.087040 12.184214 13.835378 11.496066 9.443889 43 H 9.714280 11.113976 13.068403 11.479269 9.188702 44 H 5.967035 7.011922 8.965503 8.253128 6.074414 45 H 4.770644 5.427619 7.243595 6.627004 4.574458 46 H 5.814314 6.861341 8.425341 6.309375 3.968372 47 H 5.432839 7.012122 8.900827 7.515779 5.117368 48 H 6.732157 8.111853 9.907823 8.018688 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523951 6.455654 6.093238 4.759035 4.400002 47 H 4.917071 6.926145 6.014927 4.912509 4.844438 48 H 3.562911 5.188882 4.586887 4.420656 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8970333331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8426298725 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-105768.chk" B after Tr= 0.000014 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 3.44D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1393 610. Error on total polarization charges = 0.01023 SCF Done: E(RAPFD) = -1794.26311085 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 -0.000000233 -0.000003008 -0.000001938 2 9 -0.000000491 -0.000001572 -0.000000804 3 9 0.000002049 0.000002708 0.000001366 4 8 0.000000648 0.000000636 0.000000543 5 7 -0.000001942 0.000000536 0.000000974 6 7 -0.000002439 0.000001557 0.000001412 7 7 -0.000002817 0.000002231 0.000002205 8 7 0.000000561 -0.000000868 -0.000000658 9 7 0.000000143 0.000001871 0.000001229 10 6 -0.000002629 0.000002261 0.000001752 11 6 -0.000002305 0.000001158 0.000000992 12 6 -0.000001430 -0.000000205 0.000000089 13 6 0.000000070 -0.000000222 -0.000000102 14 6 0.000000789 -0.000001243 -0.000001001 15 6 0.000002300 -0.000001218 -0.000001264 16 6 0.000000361 -0.000001560 -0.000001046 17 6 -0.000000321 -0.000002598 -0.000001532 18 6 -0.000000031 -0.000001424 -0.000001002 19 6 0.000000003 0.000001329 0.000000786 20 6 0.000000025 -0.000000723 -0.000000524 21 6 -0.000000699 -0.000001154 -0.000000476 22 6 -0.000000824 -0.000000386 -0.000000122 23 6 0.000000170 0.000000597 0.000000345 24 6 0.000000808 0.000001041 0.000000510 25 6 0.000000773 0.000000389 0.000000086 26 6 0.000000464 0.000000224 -0.000000035 27 6 0.000001099 0.000001323 0.000000656 28 6 0.000001676 0.000001606 0.000000629 29 6 0.000001080 0.000000937 0.000000419 30 6 0.000000406 -0.000000141 -0.000000178 31 6 0.000000267 -0.000000552 -0.000000356 32 1 -0.000003026 0.000003021 0.000002567 33 1 -0.000002313 0.000000719 0.000000874 34 1 0.000000517 0.000000542 0.000000087 35 1 0.000000377 -0.000001941 -0.000001332 36 1 -0.000000760 -0.000003177 -0.000001917 37 1 -0.000001314 -0.000001966 -0.000000996 38 1 -0.000001263 -0.000000775 -0.000000246 39 1 0.000001360 0.000001894 0.000000933 40 1 0.000001326 0.000000672 0.000000203 41 1 0.000001466 0.000001888 0.000000908 42 1 0.000001403 0.000001229 0.000000484 43 1 0.000000189 -0.000000746 -0.000000519 44 1 -0.000001823 -0.000000999 -0.000000267 45 1 -0.000001715 -0.000000702 -0.000000120 46 1 0.000002703 -0.000000399 -0.000000782 47 1 0.000002738 -0.000001874 -0.000001743 48 1 0.000002603 -0.000000915 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003177 RMS 0.000001354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000047 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 2.59D-11 DEPred=-1.33D-11 R=-1.95D+00 Trust test=-1.95D+00 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00255 0.00290 0.00372 0.00507 0.00791 Eigenvalues --- 0.00890 0.00977 0.01496 0.01630 0.01655 Eigenvalues --- 0.01814 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02194 Eigenvalues --- 0.02199 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02290 0.02310 0.02446 Eigenvalues --- 0.02493 0.02602 0.03230 0.03590 0.04700 Eigenvalues --- 0.04832 0.04964 0.05236 0.05548 0.05588 Eigenvalues --- 0.05641 0.06078 0.06437 0.06903 0.06967 Eigenvalues --- 0.07446 0.08454 0.08533 0.09392 0.12759 Eigenvalues --- 0.15374 0.15691 0.15846 0.15903 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16041 0.16108 0.16167 0.17224 0.18480 Eigenvalues --- 0.19449 0.20679 0.21273 0.22019 0.22132 Eigenvalues --- 0.22686 0.22981 0.23472 0.23743 0.24023 Eigenvalues --- 0.24418 0.24755 0.24915 0.24969 0.25076 Eigenvalues --- 0.25234 0.25559 0.25789 0.25939 0.27642 Eigenvalues --- 0.28307 0.29594 0.29810 0.30273 0.30661 Eigenvalues --- 0.31863 0.33600 0.34409 0.34468 0.34593 Eigenvalues --- 0.34619 0.34772 0.34956 0.35002 0.35305 Eigenvalues --- 0.35366 0.35388 0.35410 0.35429 0.35455 Eigenvalues --- 0.35675 0.35925 0.36064 0.36627 0.37011 Eigenvalues --- 0.41169 0.41502 0.42271 0.42439 0.42512 Eigenvalues --- 0.42898 0.44221 0.45384 0.46336 0.46664 Eigenvalues --- 0.46880 0.46990 0.47267 0.47368 0.47816 Eigenvalues --- 0.48110 0.48645 0.49454 0.50642 0.52437 Eigenvalues --- 0.53241 0.54233 0.54753 0.55989 0.59491 Eigenvalues --- 0.64197 0.67624 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-2.86593222D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54976505D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 -0.00000 0.00000 -0.00000 -0.00000 3.27945 R2 3.24089 0.00000 0.00000 0.00000 0.00000 3.24089 R3 2.56201 0.00000 0.00000 0.00000 0.00000 2.56201 R4 2.54399 -0.00000 0.00000 -0.00000 -0.00000 2.54399 R5 2.65488 0.00000 0.00000 0.00000 0.00000 2.65488 R6 1.84952 -0.00000 0.00000 -0.00000 -0.00000 1.84951 R7 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54949 R8 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R9 2.72556 -0.00000 0.00000 -0.00000 -0.00000 2.72556 R10 2.49743 0.00000 0.00000 0.00000 0.00000 2.49743 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49808 0.00000 0.00000 0.00000 0.00000 2.49808 R13 2.46462 0.00000 0.00000 0.00000 0.00000 2.46462 R14 2.60056 -0.00000 0.00000 0.00000 0.00000 2.60056 R15 2.19835 0.00000 0.00000 0.00000 0.00000 2.19835 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93708 0.00000 0.00000 0.00000 0.00000 2.93708 R19 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R20 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95342 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83812 -0.00000 0.00000 0.00000 0.00000 2.83812 R25 2.06560 -0.00000 0.00000 0.00000 0.00000 2.06560 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59183 0.00000 0.00000 0.00000 0.00000 2.59183 R30 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R31 2.77182 0.00000 0.00000 0.00000 0.00000 2.77182 R32 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 R33 2.65160 0.00000 0.00000 0.00000 0.00000 2.65161 R34 2.65120 0.00000 0.00000 -0.00000 -0.00000 2.65120 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05120 -0.00000 0.00000 -0.00000 -0.00000 2.05120 R37 2.65133 0.00000 0.00000 0.00000 0.00000 2.65133 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R44 2.63932 -0.00000 0.00000 -0.00000 -0.00000 2.63932 R45 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56438 -0.00000 0.00000 -0.00000 -0.00000 1.56438 A2 1.85080 -0.00000 0.00000 -0.00000 -0.00000 1.85080 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11209 -0.00000 0.00000 -0.00000 -0.00000 2.11209 A5 2.25139 0.00000 0.00000 0.00000 0.00000 2.25139 A6 1.78632 0.00000 0.00000 0.00000 0.00000 1.78632 A7 1.78446 0.00000 0.00000 0.00000 0.00000 1.78446 A8 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A9 2.01078 0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A12 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A13 2.14382 0.00000 0.00000 -0.00000 -0.00000 2.14382 A14 2.21176 0.00000 0.00000 0.00000 0.00000 2.21176 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94255 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A18 1.93464 -0.00000 0.00000 0.00000 0.00000 1.93464 A19 1.91790 -0.00000 0.00000 -0.00000 -0.00000 1.91790 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A22 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A23 1.87336 0.00000 0.00000 0.00000 0.00000 1.87336 A24 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A25 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A26 1.93020 -0.00000 0.00000 -0.00000 -0.00000 1.93020 A27 1.93964 0.00000 0.00000 0.00000 0.00000 1.93964 A28 1.91421 -0.00000 0.00000 0.00000 0.00000 1.91421 A29 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A30 1.91410 0.00000 0.00000 -0.00000 -0.00000 1.91410 A31 1.90942 -0.00000 0.00000 0.00000 0.00000 1.90942 A32 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A33 1.92126 -0.00000 0.00000 -0.00000 -0.00000 1.92126 A34 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A35 1.92825 -0.00000 0.00000 0.00000 0.00000 1.92825 A36 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A37 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A38 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A39 1.98198 0.00000 0.00000 0.00000 0.00000 1.98198 A40 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A41 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10826 -0.00000 0.00000 -0.00000 -0.00000 2.10826 A44 2.24811 0.00000 0.00000 0.00000 0.00000 2.24811 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 A47 2.20896 -0.00000 0.00000 -0.00000 -0.00000 2.20896 A48 2.11566 -0.00000 0.00000 -0.00000 -0.00000 2.11566 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07810 A51 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A52 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A53 2.07818 -0.00000 0.00000 -0.00000 -0.00000 2.07818 A54 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A55 2.10162 0.00000 0.00000 0.00000 0.00000 2.10162 A56 2.09286 0.00000 0.00000 -0.00000 -0.00000 2.09286 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09711 0.00000 0.00000 -0.00000 -0.00000 2.09711 A60 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A61 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A62 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A63 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A64 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A65 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A66 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 A67 2.13674 -0.00000 0.00000 -0.00000 -0.00000 2.13674 A68 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 A69 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A70 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A71 2.10193 -0.00000 0.00000 -0.00000 -0.00000 2.10193 A72 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A77 2.11957 0.00000 0.00000 -0.00000 -0.00000 2.11957 A78 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08230 A79 2.11936 0.00000 0.00000 -0.00000 -0.00000 2.11936 A80 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A81 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A82 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A83 2.14549 0.00000 0.00000 0.00000 0.00000 2.14549 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D2 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 -3.10973 0.00000 0.00000 -0.00000 -0.00000 -3.10973 D5 1.28137 -0.00000 0.00000 -0.00000 -0.00000 1.28137 D6 -0.82922 -0.00000 0.00000 -0.00000 -0.00000 -0.82922 D7 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93627 D8 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D9 3.06120 -0.00000 0.00000 0.00000 0.00000 3.06121 D10 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D11 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D12 -3.05364 -0.00000 0.00000 -0.00000 -0.00000 -3.05365 D13 0.09598 -0.00000 0.00000 -0.00000 -0.00000 0.09598 D14 -1.55612 -0.00000 0.00000 -0.00002 -0.00002 -1.55613 D15 2.58756 -0.00000 0.00000 -0.00002 -0.00002 2.58754 D16 0.53857 -0.00000 0.00000 -0.00002 -0.00002 0.53855 D17 1.47769 -0.00000 0.00000 -0.00001 -0.00001 1.47768 D18 -0.66181 -0.00000 0.00000 -0.00002 -0.00002 -0.66183 D19 -2.71080 -0.00000 0.00000 -0.00002 -0.00002 -2.71082 D20 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12922 D22 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13487 0.00000 0.00000 -0.00000 -0.00000 -3.13487 D24 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D25 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D26 -0.00878 0.00000 0.00000 0.00000 0.00000 -0.00877 D27 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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0.00000 0.00000 -0.00000 -0.00000 -1.06463 D48 -0.03482 -0.00000 0.00000 0.00000 0.00000 -0.03481 D49 -3.13722 -0.00000 0.00000 0.00000 0.00000 -3.13721 D50 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 D51 -1.06217 0.00000 0.00000 0.00000 0.00000 -1.06216 D52 -2.14191 0.00000 0.00000 0.00000 0.00000 -2.14191 D53 1.03887 0.00000 0.00000 0.00000 0.00000 1.03888 D54 1.00578 -0.00000 0.00000 0.00000 0.00000 1.00578 D55 3.10236 -0.00000 0.00000 0.00000 0.00000 3.10236 D56 -1.08627 -0.00000 0.00000 0.00000 0.00000 -1.08627 D57 -1.11364 0.00000 0.00000 0.00000 0.00000 -1.11364 D58 0.98293 0.00000 0.00000 0.00000 0.00000 0.98293 D59 3.07749 0.00000 0.00000 0.00000 0.00000 3.07749 D60 3.09194 -0.00000 0.00000 0.00000 0.00000 3.09194 D61 -1.09467 -0.00000 0.00000 0.00000 0.00000 -1.09467 D62 0.99989 -0.00000 0.00000 0.00000 0.00000 0.99989 D63 2.33857 0.00000 0.00000 0.00001 0.00001 2.33858 D64 -0.80477 -0.00000 0.00000 0.00000 0.00000 -0.80477 D65 -1.80998 0.00000 0.00000 0.00001 0.00001 -1.80997 D66 1.32987 0.00000 0.00000 0.00000 0.00000 1.32987 D67 0.27601 0.00000 0.00000 0.00001 0.00001 0.27602 D68 -2.86733 0.00000 0.00000 0.00000 0.00000 -2.86733 D69 -0.01408 -0.00000 0.00000 0.00000 0.00000 -0.01408 D70 3.13991 -0.00000 0.00000 -0.00000 -0.00000 3.13991 D71 3.10065 0.00000 0.00000 0.00000 0.00000 3.10065 D72 -0.02854 0.00000 0.00000 0.00000 0.00000 -0.02854 D73 2.85480 0.00000 0.00000 0.00001 0.00001 2.85480 D74 -0.28469 0.00000 0.00000 0.00001 0.00001 -0.28468 D75 -0.29979 0.00000 0.00000 0.00001 0.00001 -0.29979 D76 2.84390 0.00000 0.00000 0.00001 0.00001 2.84391 D77 3.13289 -0.00000 0.00000 0.00000 0.00000 3.13289 D78 -0.02849 0.00000 0.00000 0.00000 0.00000 -0.02849 D79 -0.01079 -0.00000 0.00000 0.00000 0.00000 -0.01079 D80 3.11101 0.00000 0.00000 0.00000 0.00000 3.11101 D81 -3.13628 -0.00000 0.00000 -0.00000 -0.00000 -3.13628 D82 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D83 0.00737 -0.00000 0.00000 -0.00000 -0.00000 0.00737 D84 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D85 0.00686 0.00000 0.00000 -0.00000 -0.00000 0.00686 D86 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D87 -3.11517 -0.00000 0.00000 -0.00000 -0.00000 -3.11517 D88 0.01639 -0.00000 0.00000 -0.00000 -0.00000 0.01639 D89 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D90 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D91 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D92 -3.13103 -0.00000 0.00000 -0.00000 -0.00000 -3.13103 D93 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D94 0.00359 -0.00000 0.00000 -0.00000 -0.00000 0.00359 D95 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D96 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13286 0.00000 0.00000 0.00000 0.00000 -3.13286 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 0.00490 0.00000 0.00000 0.00000 0.00000 0.00490 D101 -3.10343 -0.00000 0.00000 -0.00000 -0.00000 -3.10343 D102 0.03222 -0.00000 0.00000 -0.00000 -0.00000 0.03222 D103 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D104 3.13661 -0.00000 0.00000 0.00000 0.00000 3.13661 D105 -0.02788 0.00000 0.00000 0.00000 0.00000 -0.02788 D106 3.10227 0.00000 0.00000 0.00000 0.00000 3.10227 D107 -3.13143 0.00000 0.00000 -0.00000 -0.00000 -3.13143 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D110 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D113 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D114 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D115 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D116 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D121 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D122 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D123 -0.00974 -0.00000 0.00000 0.00000 0.00000 -0.00974 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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=-7.492319D-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) 1.7354 -DE/DX = 0.0 ! ! R2 R(1,17) 1.715 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3558 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3462 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4049 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9787 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3491 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3448 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4423 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3216 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3582 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3219 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3042 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3762 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1633 -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) 1.5542 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0905 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0911 -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) 1.5019 -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) 1.429 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4032 -DE/DX = 0.0 ! ! R34 R(20,25) 1.403 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3858 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0854 -DE/DX = 0.0 ! ! R37 R(22,23) 1.403 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0851 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4021 -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) 1.3948 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3967 -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) 89.6323 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.0428 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7555 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0139 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.9952 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.3484 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.242 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3771 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2092 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5483 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2408 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.442 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.8317 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.7245 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.3002 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.0326 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.9205 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.8468 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.8878 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.7402 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8274 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.5964 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.3358 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.4671 -DE/DX = 0.0 ! ! A25 A(12,13,26) 108.9843 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.5922 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.133 -DE/DX = 0.0 ! ! A28 A(13,14,16) 109.6762 -DE/DX = 0.0 ! ! A29 A(13,14,35) 108.2903 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.6699 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.4018 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.6201 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.0802 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.5203 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4808 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.7305 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5423 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.4301 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5591 -DE/DX = 0.0 ! ! A40 A(1,16,14) 123.5047 -DE/DX = 0.0 ! ! A41 A(8,16,14) 122.9361 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3809 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.7941 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8074 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0443 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.3877 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5643 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2182 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7155 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.0662 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7213 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1982 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.0709 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.6712 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.4142 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9121 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.8896 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.9545 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.1555 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.6531 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9135 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.4331 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7301 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.317 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.951 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3243 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.4263 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.2134 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.968 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.5994 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4317 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6366 -DE/DX = 0.0 ! ! A73 A(3,28,29) 119.0004 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.3629 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2214 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.336 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4426 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.3068 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4306 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2626 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.365 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7043 -DE/DX = 0.0 ! ! A83 A(26,31,30) 122.9276 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9919 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0325 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0401 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.9481 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4295 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.1742 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 73.417 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.5108 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.2357 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.4907 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 175.3942 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.5828 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.8777 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -174.9611 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 5.4993 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.1599 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 148.2554 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 30.8567 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 84.6648 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -37.92 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -155.3186 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2587 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.2911 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0738 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.615 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.3886 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.9059 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.5028 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) 179.5887 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.8547 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.8003 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.995 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.6009 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.3281 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.5289 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.8652 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.2057 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.2497 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 57.3561 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.4271 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.5766 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.8539 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.7655 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.2818 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.2877 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.0929 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 59.1898 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.3796 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -60.9991 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.9947 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.7491 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 116.8969 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.8576 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.7223 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.5233 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.6271 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.752 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.2386 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -63.8071 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.3178 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.3272 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.1551 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.7199 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2895 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.9906 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.1099 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -103.7035 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.196 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.8146 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.2859 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.8067 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9038 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.654 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.6354 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.5682 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -16.3112 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.1765 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.9441 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.5014 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.6323 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6184 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.2479 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.6955 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.1981 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4224 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9199 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.393 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8182 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.4859 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9393 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.82 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0333 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3919 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3949 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9872 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.2058 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2262 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9924 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0053 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.4996 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7749 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2806 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -177.8137 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.8461 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.055 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.7147 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.5975 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 177.7469 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.4179 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0735 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.8686 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.006 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.2117 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.6509 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9135 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0512 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0514 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9133 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0337 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9743 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9307 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.01 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.3838 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0292 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.5581 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.9127 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995620 7.983393 6.705351 2 9 0 -2.015820 10.796386 2.824369 3 9 0 2.461922 9.478501 0.052751 4 8 0 1.049063 8.394232 4.505522 5 7 0 1.083581 11.158343 5.096596 6 7 0 2.107079 10.873410 5.928114 7 7 0 2.704419 12.485607 4.456994 8 7 0 -0.529294 7.361546 6.476198 9 7 0 3.815243 4.266424 11.913516 10 6 0 3.051368 11.696196 5.506311 11 6 0 1.457776 12.111898 4.225239 12 6 0 -0.144641 10.403713 5.144058 13 6 0 -0.084434 9.167517 4.203926 14 6 0 -1.387741 8.321467 4.371864 15 6 0 -1.376296 7.099205 3.446652 16 6 0 -1.519538 7.873711 5.799365 17 6 0 -2.201485 7.296354 8.061293 18 6 0 -0.888086 7.035864 7.764225 19 6 0 3.016499 4.738412 11.211702 20 6 0 0.111992 6.451373 8.664039 21 6 0 -0.089772 6.418183 10.052229 22 6 0 0.857431 5.854169 10.892029 23 6 0 2.034938 5.317649 10.349718 24 6 0 2.252407 5.352669 8.964998 25 6 0 1.295650 5.915979 8.134338 26 6 0 0.061840 9.644872 2.768035 27 6 0 1.202558 9.324516 2.032185 28 6 0 1.349020 9.801979 0.737676 29 6 0 0.392157 10.601097 0.127937 30 6 0 -0.751291 10.927087 0.851524 31 6 0 -0.895472 10.448476 2.144773 32 1 0 4.023670 11.731608 5.978896 33 1 0 0.798727 12.498506 3.461024 34 1 0 0.851650 7.943409 5.351502 35 1 0 -2.242823 8.955945 4.124740 36 1 0 -2.739597 7.103867 8.978926 37 1 0 -0.985774 6.852614 10.484251 38 1 0 0.697625 5.833810 11.965116 39 1 0 3.164661 4.936638 8.549746 40 1 0 1.455237 5.938321 7.061680 41 1 0 1.971927 8.707471 2.479592 42 1 0 0.541106 10.957480 -0.885612 43 1 0 -1.532113 11.548535 0.425907 44 1 0 -0.974364 11.057406 4.872955 45 1 0 -0.277739 10.078346 6.177004 46 1 0 -0.497669 6.482883 3.650289 47 1 0 -2.273076 6.493707 3.600655 48 1 0 -1.346258 7.412245 2.399759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892337 0.000000 3 F 8.733681 5.428523 0.000000 4 O 4.622498 4.241477 4.795725 0.000000 5 N 5.413712 3.860092 5.492000 2.826812 0.000000 6 N 5.915559 5.161149 6.049097 3.047867 1.349132 7 N 7.603650 5.272532 5.338432 4.413832 2.190396 8 N 2.553814 5.229124 7.395238 2.727859 4.349751 9 N 9.344982 12.619600 13.025934 8.920142 10.071292 10 C 7.196434 5.803349 5.916666 3.989207 2.080706 11 C 6.559592 3.969745 5.035151 3.750553 1.344824 12 C 4.052613 3.006070 5.794099 2.422946 1.442306 13 C 4.016749 2.878653 4.879846 1.404900 2.474774 14 C 2.853897 2.985708 5.900286 2.441551 3.831519 15 C 3.744745 3.803337 5.649029 2.946297 5.024929 16 C 1.735412 4.199873 7.172932 2.922787 4.249580 17 C 1.715008 6.301592 9.520812 4.941143 5.873333 18 C 2.541795 6.309951 8.755333 4.027016 5.291366 19 C 8.184294 11.505244 12.136646 7.887247 9.074481 20 C 3.980050 7.583434 9.425495 4.684663 5.985499 21 C 4.700578 8.667196 10.764119 5.997306 6.957311 22 C 6.075185 9.887781 11.541236 6.875763 7.859546 23 C 6.759742 10.151654 11.114069 6.677720 7.912906 24 C 6.290350 9.249819 9.823163 5.530467 7.073651 25 C 4.973047 7.935992 8.908636 4.401232 6.062609 26 C 5.254620 2.376096 3.627787 2.357450 2.959180 27 C 6.423534 3.626557 2.351142 2.646958 3.573191 28 C 7.602387 4.082313 1.346221 4.033409 4.572785 29 C 7.848043 3.620391 2.355802 4.946214 5.047391 30 C 6.926012 2.346963 3.614024 4.796700 4.630429 31 C 5.593400 1.355755 4.073021 3.684327 3.624061 32 H 7.990450 6.877581 6.529529 4.707143 3.122693 33 H 6.731194 3.350256 4.847987 4.242489 2.133606 34 H 4.078724 4.769514 5.746847 0.978721 3.233353 35 H 2.858691 2.264888 6.244100 3.361105 4.106096 36 H 2.451175 7.213676 10.600532 6.002527 6.791756 37 H 4.426989 8.676873 11.295932 6.500950 7.200581 38 H 6.776864 10.749102 12.581770 7.894606 8.699206 39 H 7.115727 9.692985 9.660294 5.725946 7.413822 40 H 4.911152 7.321464 7.916525 3.567971 5.590019 41 H 6.561848 4.514926 2.593094 2.248153 3.693865 42 H 8.886863 4.508634 2.599507 5.991042 6.010111 43 H 7.367734 2.559750 4.514045 5.766746 5.367443 44 H 4.110073 2.312891 6.126612 3.364782 2.072521 45 H 3.472011 3.844043 6.735876 2.718546 2.046183 46 H 4.221930 4.646852 5.538518 2.603279 5.143159 47 H 3.518574 4.379709 6.626977 3.932860 5.938334 48 H 4.645936 3.475776 4.927483 3.337079 5.216349 6 7 8 9 10 6 N 0.000000 7 N 2.262783 0.000000 8 N 4.425387 6.386712 0.000000 9 N 9.077176 11.152964 7.617035 0.000000 10 C 1.321581 1.358163 5.705350 9.840595 0.000000 11 C 2.203458 1.321926 5.619707 11.234710 2.086501 12 C 2.430144 3.594924 3.343252 9.958542 3.466441 13 C 3.268888 4.341828 2.936435 9.933075 4.233637 14 C 4.598706 5.838929 2.467103 10.019527 5.690470 15 C 5.704050 6.832742 3.156641 10.327851 6.706618 16 C 4.708198 6.396356 1.304223 8.880048 5.965774 17 C 5.992454 7.999200 2.304994 7.760226 7.312934 18 C 5.202796 7.317347 1.376159 6.856218 6.506625 19 C 8.147487 10.283117 6.471359 1.163318 8.997970 20 C 5.569567 7.799480 2.454855 5.389543 6.791123 21 C 6.456279 8.713656 3.724395 4.831521 7.641306 22 C 7.169021 9.423217 4.867727 3.508992 8.243094 23 C 7.100864 9.303334 5.075132 2.592301 8.073264 24 C 6.302569 8.450161 4.238818 3.509436 7.269195 25 C 5.486526 7.659471 2.858236 4.832346 6.587866 26 C 3.959597 4.231499 4.394711 11.254135 4.543497 27 C 4.288997 4.257674 5.157695 11.403996 4.594836 28 C 5.353809 4.782499 6.512634 12.713144 5.406101 29 C 6.054516 5.257250 7.186388 13.811063 6.098980 30 C 5.826227 5.231667 6.663281 13.696179 6.059603 31 C 4.848664 4.738722 5.331459 12.483466 5.332381 32 H 2.100572 2.150609 6.330422 9.538980 1.081648 33 H 3.230984 2.150299 6.102727 12.178307 3.146632 34 H 3.239366 4.986428 1.873636 8.084746 4.352716 35 H 5.084337 6.086388 3.317776 10.925054 6.119328 36 H 6.856178 8.890911 3.348953 7.721971 8.166016 37 H 6.818426 9.037476 4.065942 5.637459 8.033598 38 H 7.989338 10.229639 5.828167 3.489829 9.034591 39 H 6.575462 8.599382 4.881095 3.491045 7.413970 40 H 5.105387 7.156242 2.511319 5.648467 6.174134 41 H 4.074539 4.326774 4.903109 10.588656 4.388473 42 H 6.991866 5.963098 8.262732 14.809047 6.906793 43 H 6.631274 5.922498 7.425802 14.614668 6.844020 44 H 3.262286 3.968152 4.053129 10.891615 4.125010 45 H 2.526149 4.200786 2.744777 9.134468 3.761677 46 H 5.590164 6.851047 2.959529 9.580962 6.574125 47 H 6.616995 7.836558 3.473134 10.541919 7.684212 48 H 6.029469 6.810228 4.157806 11.271595 6.880553 11 12 13 14 15 11 C 0.000000 12 C 2.515922 0.000000 13 C 3.323891 1.554237 0.000000 14 C 4.741923 2.545060 1.562886 0.000000 15 C 5.810788 3.913813 2.553485 1.532994 0.000000 16 C 5.413364 2.953081 2.505770 1.501871 2.481056 17 C 7.162050 4.732499 4.781467 3.914705 4.691984 18 C 6.617675 4.331328 4.226763 3.662040 4.345549 19 C 10.276603 8.882834 8.851083 8.889262 9.228542 20 C 7.318171 5.298785 5.225766 4.916220 5.464048 21 C 8.292594 6.322786 6.462315 6.129744 6.764066 22 C 9.163279 7.398762 7.523038 7.323995 7.872312 23 C 9.165379 7.597204 7.555394 7.514811 7.903340 24 C 8.293608 6.771889 6.533123 6.569727 6.831546 25 C 7.327807 5.581753 5.284436 5.209910 5.523922 26 C 3.187209 2.502790 1.520213 2.534749 3.001529 27 C 3.555858 3.558562 2.529320 3.631784 3.688254 28 C 4.184573 4.691408 3.804238 4.784255 4.697966 29 C 4.495103 5.048621 4.346950 5.135725 5.138535 30 C 4.203059 4.366668 3.844397 4.425734 4.666691 31 C 3.554305 3.092160 2.557097 3.118722 3.625423 32 H 3.131093 4.453659 5.157674 6.595073 7.551891 33 H 1.080665 2.847929 3.525247 4.801867 5.820944 34 H 4.360293 2.662466 1.921360 2.473356 3.050390 35 H 4.864625 2.745434 2.170178 1.093068 2.158276 36 H 8.080585 5.685859 5.840305 4.953290 5.697778 37 H 8.532658 6.468036 6.753790 6.299237 7.052738 38 H 9.994894 8.253500 8.482999 8.258005 8.858137 39 H 8.549805 7.241485 6.880632 7.045291 7.165093 40 H 6.794002 5.116309 4.578761 4.582250 4.736418 41 H 3.860279 3.802167 2.722791 3.875185 3.838271 42 H 5.319188 6.093752 5.431267 6.189513 6.109929 43 H 4.867416 5.049420 4.694513 5.099549 5.380123 44 H 2.728882 1.090528 2.193457 2.811999 4.226493 45 H 3.310095 1.091126 2.181745 2.752682 4.187712 46 H 5.986664 4.210568 2.772100 2.166400 1.092386 47 H 6.772993 4.711738 3.507612 2.172392 1.092959 48 H 5.769031 4.233668 2.815705 2.172005 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.227418 1.371539 0.000000 19 C 7.726520 6.610257 5.692905 0.000000 20 C 3.590444 2.535640 1.466783 4.226225 0.000000 21 C 4.716953 3.032218 2.500760 3.716843 1.403169 22 C 5.971914 4.410207 3.771789 2.451261 2.424102 23 C 6.314544 5.205713 4.263931 1.428983 2.797242 24 C 5.532129 4.942848 3.760013 2.451291 2.424686 25 C 4.148505 3.760415 2.481900 3.717278 1.402952 26 C 3.850550 6.217455 5.715872 10.202885 6.705506 27 C 4.868911 7.214644 6.516518 10.420473 7.309294 28 C 6.129237 8.515844 7.875813 11.752677 8.693908 29 C 6.577105 8.976995 8.524248 12.810468 9.495459 30 C 5.864678 8.201588 7.933837 12.642358 9.045035 31 C 4.513858 6.829842 6.574512 11.406907 7.713147 32 H 6.755943 7.922147 7.025864 8.792124 7.098739 33 H 5.677229 7.564795 7.155651 11.189753 8.006921 34 H 2.414120 4.133192 3.109912 7.021432 3.707582 35 H 2.121024 4.272283 4.332190 9.781262 5.694144 36 H 3.491534 1.081049 2.215449 6.611604 2.942187 37 H 4.824490 2.746923 2.727942 4.584454 2.163159 38 H 6.862469 5.077766 4.648322 2.672958 3.409026 39 H 6.175169 5.882378 4.631258 2.673435 3.409732 40 H 3.766757 4.026797 2.681294 4.593474 2.152925 41 H 4.889415 7.110837 6.237090 9.648539 6.840813 42 H 7.644920 10.048520 9.604235 13.825678 10.568111 43 H 6.509881 8.765171 8.638859 13.542563 9.826035 44 H 3.360263 5.081027 4.953755 9.799815 6.063664 45 H 2.558338 3.871799 3.485469 8.044568 4.414994 46 H 2.756293 4.798091 4.169255 8.518657 5.050780 47 H 2.703064 4.532842 4.421249 9.433382 5.597160 48 H 3.435157 5.726937 5.397136 10.189866 6.503151 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411238 1.403025 0.000000 24 C 2.793420 2.431237 1.402130 0.000000 25 C 2.418659 2.792977 2.410904 1.386614 0.000000 26 C 7.968312 9.000093 8.949854 7.850092 6.650123 27 C 8.627746 9.521516 9.269800 8.058638 6.990212 28 C 10.014045 10.905859 10.628784 9.396877 8.355504 29 C 10.780566 11.773508 11.623182 10.445103 9.320358 30 C 10.267464 11.363724 11.377370 10.291977 9.074169 31 C 8.911805 10.034680 10.111073 9.076996 7.824284 32 H 7.857795 8.289043 8.012366 7.262579 6.775660 33 H 9.011313 9.968475 10.027314 9.136187 8.088044 34 H 5.030848 5.921351 5.768617 4.661696 3.471568 35 H 6.797867 8.064043 8.383722 7.524546 6.151346 36 H 2.940020 4.261492 5.278810 5.290274 4.290411 37 H 1.085446 2.135551 3.391006 3.878632 3.406505 38 H 2.149562 1.085111 2.159708 3.413144 3.878046 39 H 3.878629 3.413425 2.159015 1.085230 2.150552 40 H 3.400104 3.877633 3.395951 2.145015 1.084695 41 H 8.175346 8.952795 8.569350 7.307110 6.342392 42 H 11.859157 12.839652 12.659852 11.461979 10.360770 43 H 11.003043 12.152179 12.248666 11.208364 9.956999 44 H 7.009264 8.164459 8.485024 7.726635 6.497988 45 H 5.333808 6.431466 6.739752 6.042067 4.861276 46 H 6.415248 7.394213 7.256323 6.089863 4.862517 47 H 6.811412 7.960729 8.092709 7.110424 5.798607 48 H 7.818390 8.910808 8.889413 7.764960 6.488750 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.409123 1.387507 0.000000 29 C 2.827294 2.431578 1.387789 0.000000 30 C 2.445051 2.789215 2.385400 1.391876 0.000000 31 C 1.396668 2.382790 2.726834 2.397688 1.386489 32 H 5.510008 5.415653 6.192545 6.978515 7.052478 33 H 3.027617 3.504123 3.871783 3.856803 3.417807 34 H 3.192660 3.612265 4.998905 5.878782 5.632189 35 H 2.761655 4.047873 5.008923 5.062023 4.101708 36 H 7.271858 8.290300 9.587221 10.018907 9.199187 37 H 8.272496 9.073948 10.447284 11.099688 10.461632 38 H 9.975706 10.540545 11.925858 12.764761 12.310676 39 H 8.076084 8.098266 9.380646 10.521394 10.511078 40 H 5.840844 6.068441 7.411623 8.423088 8.265748 41 H 2.147172 1.082980 2.149472 3.407605 3.872107 42 H 3.911748 3.408464 2.150109 1.084655 2.165376 43 H 3.413237 3.873605 3.383576 2.165465 1.084911 44 H 2.738551 3.976415 4.906602 4.958911 4.029722 45 H 3.453155 4.465318 5.684101 6.108456 5.413441 46 H 3.330104 3.685636 4.786436 5.491670 5.258171 47 H 4.009355 4.749064 5.679867 6.002823 5.434005 48 H 2.665143 3.207546 3.967098 4.283927 3.886532 31 32 33 34 35 31 C 0.000000 32 H 6.367486 0.000000 33 H 2.967398 4.162700 0.000000 34 H 4.428420 4.980540 4.932101 0.000000 35 H 2.821927 7.100080 4.716067 3.479359 0.000000 36 H 7.828975 8.726852 8.489353 5.173016 5.219205 37 H 9.082140 8.318494 9.186200 5.559773 6.815245 38 H 10.966869 9.037778 10.804998 6.943631 8.936747 39 H 9.374897 7.315653 9.416718 4.961799 8.060793 40 H 7.074128 6.428954 7.512107 2.703591 5.604223 41 H 3.371227 5.059663 4.087976 3.175953 4.531265 42 H 3.392061 7.736213 4.618914 6.934166 6.071246 43 H 2.137743 7.857221 3.942993 6.552919 4.572527 44 H 2.796426 5.163139 2.685921 3.641471 2.566116 45 H 4.096031 4.612444 3.793745 2.552436 3.055017 46 H 4.260370 7.308491 6.156638 2.616855 3.063772 47 H 4.433687 8.528813 6.746338 3.864067 2.517577 48 H 3.080085 7.765516 5.621147 3.718296 2.482418 36 37 38 39 40 36 H 0.000000 37 H 2.324871 0.000000 38 H 4.727035 2.462672 0.000000 39 H 6.304073 4.963808 4.307660 0.000000 40 H 4.757201 4.302147 4.962719 2.477870 0.000000 41 H 8.186046 8.732873 9.992844 7.244899 5.378726 42 H 11.087040 12.184214 13.835378 11.496066 9.443889 43 H 9.714280 11.113976 13.068403 11.479269 9.188702 44 H 5.967035 7.011922 8.965503 8.253128 6.074414 45 H 4.770644 5.427619 7.243595 6.627004 4.574458 46 H 5.814314 6.861341 8.425341 6.309375 3.968372 47 H 5.432839 7.012122 8.900827 7.515779 5.117368 48 H 6.732157 8.111853 9.907823 8.018688 5.635098 41 42 43 44 45 41 H 0.000000 42 H 4.293528 0.000000 43 H 4.956567 2.523423 0.000000 44 H 4.464416 5.955479 4.508717 0.000000 45 H 4.539950 7.164071 6.067127 1.773242 0.000000 46 H 3.523951 6.455654 6.093238 4.759035 4.400002 47 H 4.917071 6.926145 6.014927 4.912509 4.844438 48 H 3.562911 5.188882 4.586887 4.420656 4.745251 46 47 48 46 H 0.000000 47 H 1.776134 0.000000 48 H 1.774159 1.773374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327418 0.0737621 0.0661730 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01887 -24.77282 -24.76042 -19.19274 -14.46371 Alpha occ. eigenvalues -- -14.39634 -14.39548 -14.37981 -14.36481 -10.30896 Alpha occ. eigenvalues -- -10.30490 -10.30065 -10.29974 -10.27728 -10.27150 Alpha occ. eigenvalues -- -10.26658 -10.26545 -10.26185 -10.26072 -10.25689 Alpha occ. eigenvalues -- -10.25353 -10.24659 -10.24581 -10.24454 -10.24402 Alpha occ. eigenvalues -- -10.23744 -10.23642 -10.23482 -10.23418 -10.23049 Alpha occ. eigenvalues -- -10.20834 -8.03532 -5.98178 -5.97805 -5.97542 Alpha occ. eigenvalues -- -1.25700 -1.24761 -1.10777 -1.05990 -1.01045 Alpha occ. eigenvalues -- -0.93489 -0.92851 -0.90199 -0.89979 -0.86657 Alpha occ. eigenvalues -- -0.84787 -0.83661 -0.82121 -0.79719 -0.78683 Alpha occ. eigenvalues -- -0.77601 -0.75939 -0.75156 -0.69205 -0.67953 Alpha occ. eigenvalues -- -0.66355 -0.64964 -0.64517 -0.64267 -0.62169 Alpha occ. eigenvalues -- -0.61042 -0.60820 -0.57907 -0.57636 -0.55940 Alpha occ. eigenvalues -- -0.55263 -0.54998 -0.53798 -0.52992 -0.51556 Alpha occ. eigenvalues -- -0.50325 -0.49452 -0.49260 -0.48505 -0.47767 Alpha occ. eigenvalues -- -0.47537 -0.47317 -0.46156 -0.45667 -0.45400 Alpha occ. eigenvalues -- -0.44919 -0.44661 -0.44341 -0.43777 -0.43643 Alpha occ. eigenvalues -- -0.42807 -0.42055 -0.41721 -0.41142 -0.39570 Alpha occ. eigenvalues -- -0.39546 -0.39007 -0.38996 -0.38155 -0.37846 Alpha occ. eigenvalues -- -0.37414 -0.36953 -0.36586 -0.35776 -0.35297 Alpha occ. eigenvalues -- -0.34782 -0.34322 -0.31539 -0.31124 -0.30106 Alpha occ. eigenvalues -- -0.29837 -0.29727 -0.29191 -0.28396 -0.27677 Alpha occ. eigenvalues -- -0.26889 -0.25386 -0.24411 Alpha virt. eigenvalues -- -0.06858 -0.03748 -0.02399 -0.01893 -0.00422 Alpha virt. eigenvalues -- 0.00882 0.01180 0.03007 0.03056 0.05407 Alpha virt. eigenvalues -- 0.08076 0.08874 0.10000 0.10308 0.10900 Alpha virt. eigenvalues -- 0.12004 0.12773 0.13451 0.13676 0.14319 Alpha virt. eigenvalues -- 0.15147 0.15201 0.15746 0.16111 0.17006 Alpha virt. eigenvalues -- 0.17201 0.17333 0.17695 0.18228 0.18324 Alpha virt. eigenvalues -- 0.18678 0.19572 0.19956 0.20517 0.21338 Alpha virt. eigenvalues -- 0.22405 0.22835 0.23314 0.23824 0.24642 Alpha virt. eigenvalues -- 0.25128 0.26021 0.26552 0.27087 0.28206 Alpha virt. eigenvalues -- 0.28570 0.29904 0.30286 0.30892 0.31746 Alpha virt. eigenvalues -- 0.32665 0.33158 0.33954 0.34944 0.36443 Alpha virt. eigenvalues -- 0.37172 0.38719 0.39296 0.39900 0.40506 Alpha virt. eigenvalues -- 0.43364 0.43475 0.44702 0.46429 0.47813 Alpha virt. eigenvalues -- 0.48960 0.49475 0.50210 0.50733 0.51418 Alpha virt. eigenvalues -- 0.51899 0.52994 0.53276 0.53303 0.54059 Alpha virt. eigenvalues -- 0.54096 0.54959 0.55304 0.55841 0.56253 Alpha virt. eigenvalues -- 0.56698 0.57178 0.57645 0.58152 0.58620 Alpha virt. eigenvalues -- 0.58695 0.59118 0.59401 0.59960 0.60035 Alpha virt. eigenvalues -- 0.60188 0.60962 0.61338 0.61980 0.62421 Alpha virt. eigenvalues -- 0.63530 0.63799 0.65153 0.65488 0.65750 Alpha virt. eigenvalues -- 0.65875 0.66319 0.67080 0.67767 0.68825 Alpha virt. eigenvalues -- 0.70278 0.70430 0.70964 0.71838 0.72697 Alpha virt. eigenvalues -- 0.73159 0.73911 0.74474 0.75314 0.76860 Alpha virt. eigenvalues -- 0.76966 0.77873 0.78316 0.78600 0.78975 Alpha virt. eigenvalues -- 0.79416 0.79759 0.80058 0.80711 0.81557 Alpha virt. eigenvalues -- 0.82134 0.82289 0.82600 0.82911 0.84045 Alpha virt. eigenvalues -- 0.84218 0.84363 0.85219 0.85535 0.86403 Alpha virt. eigenvalues -- 0.86921 0.87193 0.87934 0.88391 0.88606 Alpha virt. eigenvalues -- 0.89302 0.89675 0.90339 0.90991 0.92004 Alpha virt. eigenvalues -- 0.92482 0.92799 0.93736 0.94507 0.94924 Alpha virt. eigenvalues -- 0.96089 0.96496 0.96735 0.98243 0.99087 Alpha virt. eigenvalues -- 1.00594 1.00880 1.01856 1.02236 1.02504 Alpha virt. eigenvalues -- 1.04399 1.05916 1.06856 1.09353 1.10231 Alpha virt. eigenvalues -- 1.10746 1.10987 1.11797 1.12315 1.13405 Alpha virt. eigenvalues -- 1.13940 1.15402 1.16620 1.17576 1.18176 Alpha virt. eigenvalues -- 1.19158 1.20171 1.20754 1.21076 1.22048 Alpha virt. eigenvalues -- 1.22737 1.23814 1.25153 1.26689 1.27064 Alpha virt. eigenvalues -- 1.28466 1.29087 1.29459 1.30821 1.31064 Alpha virt. eigenvalues -- 1.32726 1.33348 1.34721 1.35203 1.35803 Alpha virt. eigenvalues -- 1.36527 1.36835 1.37277 1.37653 1.37738 Alpha virt. eigenvalues -- 1.38315 1.39163 1.40620 1.40999 1.42236 Alpha virt. eigenvalues -- 1.43207 1.43532 1.44335 1.45651 1.47061 Alpha virt. eigenvalues -- 1.47318 1.48502 1.49422 1.50255 1.50958 Alpha virt. eigenvalues -- 1.51243 1.51926 1.52454 1.53971 1.54651 Alpha virt. eigenvalues -- 1.55901 1.56776 1.59850 1.60801 1.63072 Alpha virt. eigenvalues -- 1.63953 1.66452 1.66824 1.68496 1.69704 Alpha virt. eigenvalues -- 1.70541 1.73437 1.74796 1.75424 1.75970 Alpha virt. eigenvalues -- 1.76548 1.77135 1.77789 1.79113 1.79977 Alpha virt. eigenvalues -- 1.80232 1.80787 1.81749 1.82123 1.83216 Alpha virt. eigenvalues -- 1.83426 1.84504 1.85337 1.86015 1.87076 Alpha virt. eigenvalues -- 1.87394 1.88369 1.88763 1.89994 1.90722 Alpha virt. eigenvalues -- 1.91497 1.92331 1.92618 1.93218 1.93657 Alpha virt. eigenvalues -- 1.94163 1.94280 1.94951 1.95803 1.96313 Alpha virt. eigenvalues -- 1.96531 1.97137 1.97475 1.98190 1.98914 Alpha virt. eigenvalues -- 2.00475 2.00755 2.02550 2.03251 2.05062 Alpha virt. eigenvalues -- 2.05299 2.06214 2.06612 2.07544 2.08080 Alpha virt. eigenvalues -- 2.09577 2.09967 2.10397 2.11139 2.11481 Alpha virt. eigenvalues -- 2.12011 2.13577 2.14626 2.15490 2.16574 Alpha virt. eigenvalues -- 2.17198 2.18393 2.21085 2.22695 2.22947 Alpha virt. eigenvalues -- 2.23335 2.24378 2.25104 2.26517 2.26639 Alpha virt. eigenvalues -- 2.27771 2.28067 2.28858 2.29579 2.30283 Alpha virt. eigenvalues -- 2.30662 2.32132 2.32463 2.32996 2.33615 Alpha virt. eigenvalues -- 2.35223 2.35698 2.36200 2.36966 2.37433 Alpha virt. eigenvalues -- 2.39143 2.39762 2.40290 2.40611 2.41396 Alpha virt. eigenvalues -- 2.41564 2.43800 2.44679 2.45389 2.45600 Alpha virt. eigenvalues -- 2.47742 2.48864 2.49257 2.50045 2.50393 Alpha virt. eigenvalues -- 2.51211 2.51888 2.52544 2.53599 2.54290 Alpha virt. eigenvalues -- 2.56117 2.56929 2.57544 2.57952 2.58765 Alpha virt. eigenvalues -- 2.59265 2.60025 2.61692 2.62362 2.63364 Alpha virt. eigenvalues -- 2.63603 2.64395 2.65429 2.65706 2.65997 Alpha virt. eigenvalues -- 2.67059 2.68689 2.68861 2.70278 2.71338 Alpha virt. eigenvalues -- 2.72248 2.73318 2.74790 2.75422 2.75951 Alpha virt. eigenvalues -- 2.77989 2.78339 2.80134 2.81705 2.82291 Alpha virt. eigenvalues -- 2.83414 2.83530 2.84800 2.87042 2.88491 Alpha virt. eigenvalues -- 2.90261 2.91330 2.92086 2.93950 2.94901 Alpha virt. eigenvalues -- 2.96344 2.97283 3.02742 3.04444 3.05291 Alpha virt. eigenvalues -- 3.06120 3.07032 3.08333 3.09135 3.13457 Alpha virt. eigenvalues -- 3.15197 3.17898 3.18540 3.19577 3.22120 Alpha virt. eigenvalues -- 3.23781 3.25671 3.26816 3.29982 3.33883 Alpha virt. eigenvalues -- 3.36451 3.37023 3.39061 3.40262 3.46472 Alpha virt. eigenvalues -- 3.47817 3.48496 3.49030 3.50448 3.52047 Alpha virt. eigenvalues -- 3.53311 3.58338 3.59827 3.78377 3.79592 Alpha virt. eigenvalues -- 3.84097 3.96623 4.03960 4.06430 4.07770 Alpha virt. eigenvalues -- 4.10834 4.12269 4.13779 4.16182 4.16830 Alpha virt. eigenvalues -- 4.19150 4.23842 4.27011 4.28003 4.31653 Alpha virt. eigenvalues -- 4.34704 4.39994 4.41473 4.43274 4.44890 Alpha virt. eigenvalues -- 4.46907 4.48332 4.54008 4.64592 4.65733 Alpha virt. eigenvalues -- 4.69788 4.76279 4.87741 4.91567 5.31453 Alpha virt. eigenvalues -- 5.78507 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.269457 -0.000062 0.000000 -0.000488 -0.000014 -0.000002 2 F -0.000062 9.099561 0.000000 0.000018 -0.000087 -0.000001 3 F 0.000000 0.000000 9.095362 0.000000 -0.000000 -0.000000 4 O -0.000488 0.000018 0.000000 8.247701 -0.003655 0.003620 5 N -0.000014 -0.000087 -0.000000 -0.003655 6.727715 0.290212 6 N -0.000002 -0.000001 -0.000000 0.003620 0.290212 6.794878 7 N -0.000000 -0.000000 0.000000 -0.000058 -0.076772 -0.068789 8 N -0.081346 -0.000000 0.000000 -0.022357 -0.000010 -0.000030 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000403 -0.117248 0.467783 11 C 0.000000 0.000002 -0.000002 0.000718 0.378305 -0.107579 12 C 0.001544 -0.006202 0.000000 -0.059775 0.245067 -0.052967 13 C 0.001192 0.001507 -0.000032 0.231325 -0.055123 -0.002551 14 C -0.056761 -0.007489 0.000000 -0.044415 0.003970 -0.000000 15 C 0.001038 -0.000114 -0.000000 -0.005830 -0.000100 0.000000 16 C 0.314182 0.000279 -0.000000 -0.010643 0.000054 -0.000037 17 C 0.312583 -0.000000 0.000000 -0.000052 0.000000 0.000001 18 C -0.083014 0.000000 0.000000 0.000525 -0.000000 -0.000002 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003355 0.000000 -0.000000 0.000121 -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 -0.000002 0.000000 0.000000 25 C 0.000032 -0.000000 -0.000000 -0.000154 0.000000 0.000003 26 C -0.000237 -0.060953 0.003602 -0.051600 -0.004815 -0.000005 27 C 0.000004 0.002925 -0.037909 -0.008427 0.000633 0.000071 28 C 0.000000 -0.000065 0.284414 0.000778 -0.000023 0.000002 29 C 0.000000 0.002938 -0.042914 -0.000007 0.000023 0.000000 30 C -0.000001 -0.042827 0.003309 -0.000059 0.000001 0.000001 31 C -0.000022 0.280250 0.000108 0.003061 -0.001394 -0.000013 32 H 0.000000 -0.000000 -0.000000 0.000004 0.005351 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0.000000 34 H -0.000000 0.000000 -0.000001 0.001383 -0.000220 -0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000023 0.000000 36 H 0.001941 -0.000001 0.000000 -0.000005 0.000000 -0.000000 37 H 0.527130 -0.004123 0.000014 -0.000129 0.000000 -0.000000 38 H -0.004123 0.513176 -0.000125 0.000014 -0.000000 0.000000 39 H 0.000014 -0.000125 0.513762 -0.004054 0.000000 -0.000000 40 H -0.000129 0.000014 -0.004054 0.519084 0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.506227 -0.000119 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000119 0.513356 43 H 0.000000 -0.000000 -0.000000 -0.000000 0.000010 -0.004878 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 0.000051 -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 -0.000013 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000158 -0.001109 0.000099 0.002332 -0.000232 2 F 0.000042 0.013970 0.000132 -0.000005 -0.000003 0.000066 3 F -0.000017 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003267 -0.002129 0.011693 0.000169 0.000027 5 N 0.000000 -0.032986 -0.032556 -0.000001 0.000001 -0.000000 6 N 0.000000 0.002930 0.004731 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000102 -0.000206 0.000000 0.000000 -0.000000 8 N 0.000000 0.000194 0.002100 0.004652 -0.000261 0.000113 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000223 -0.000028 -0.000000 -0.000000 -0.000000 11 C -0.000005 -0.000952 0.004091 -0.000000 0.000000 0.000001 12 C 0.000006 0.369133 0.378249 0.000440 -0.000070 0.000059 13 C -0.000127 -0.031148 -0.033460 -0.006919 0.004714 -0.008763 14 C -0.000001 0.001043 -0.009153 -0.034191 -0.030735 -0.030372 15 C 0.000001 -0.000119 0.000018 0.385994 0.385094 0.383239 16 C -0.000000 0.000343 0.005024 -0.009443 -0.003483 0.005742 17 C 0.000000 0.000001 -0.000095 -0.000005 -0.000087 0.000001 18 C -0.000000 -0.000014 0.000786 0.000043 -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 0.005279 -0.008637 0.005513 -0.002001 0.000043 0.008223 27 C 0.000216 -0.000115 -0.000091 0.000458 0.000013 0.000148 28 C 0.002799 0.000008 0.000001 0.000001 0.000001 -0.000095 29 C -0.027371 -0.000012 -0.000000 -0.000001 -0.000000 -0.000017 30 C 0.368355 0.000194 0.000000 0.000004 0.000000 -0.000077 31 C -0.029995 -0.000201 0.000141 0.000055 0.000072 0.001212 32 H 0.000000 0.000005 -0.000015 -0.000000 -0.000000 -0.000000 33 H 0.000023 0.000780 -0.000104 -0.000000 0.000000 0.000000 34 H -0.000000 0.000052 0.002349 0.000054 -0.000051 -0.000036 35 H 0.000003 0.000765 0.000160 0.004719 -0.003197 -0.003273 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 0.000051 0.000002 -0.000013 42 H -0.004878 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.510519 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.519569 -0.020050 -0.000013 -0.000002 -0.000006 45 H -0.000000 -0.020050 0.512553 -0.000009 -0.000002 -0.000002 46 H 0.000000 -0.000013 -0.000009 0.542773 -0.026440 -0.025235 47 H -0.000000 -0.000002 -0.000002 -0.026440 0.546346 -0.025551 48 H -0.000001 -0.000006 -0.000002 -0.025235 -0.025551 0.542234 Mulliken charges: 1 1 S 0.346039 2 F -0.299856 3 F -0.304155 4 O -0.595586 5 N -0.283614 6 N -0.289797 7 N -0.523250 8 N -0.536648 9 N -0.537562 10 C 0.181255 11 C 0.272990 12 C -0.114397 13 C 0.239545 14 C -0.175058 15 C -0.377220 16 C 0.064224 17 C -0.397002 18 C 0.271697 19 C 0.282490 20 C 0.060243 21 C -0.154520 22 C -0.115415 23 C 0.039475 24 C -0.111731 25 C -0.144240 26 C -0.048183 27 C -0.183143 28 C 0.354625 29 C -0.185962 30 C -0.182441 31 C 0.330375 32 H 0.161845 33 H 0.186190 34 H 0.356898 35 H 0.172263 36 H 0.209373 37 H 0.163325 38 H 0.175546 39 H 0.175076 40 H 0.169271 41 H 0.177395 42 H 0.172407 43 H 0.175140 44 H 0.181987 45 H 0.183222 46 H 0.153158 47 H 0.151120 48 H 0.152607 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.346039 2 F -0.299856 3 F -0.304155 4 O -0.238688 5 N -0.283614 6 N -0.289797 7 N -0.523250 8 N -0.536648 9 N -0.537562 10 C 0.343100 11 C 0.459180 12 C 0.250812 13 C 0.239545 14 C -0.002795 15 C 0.079665 16 C 0.064224 17 C -0.187629 18 C 0.271697 19 C 0.282490 20 C 0.060243 21 C 0.008805 22 C 0.060131 23 C 0.039475 24 C 0.063345 25 C 0.025032 26 C -0.048183 27 C -0.005748 28 C 0.354625 29 C -0.013555 30 C -0.007301 31 C 0.330375 Electronic spatial extent (au): = 99740.6527 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.4502 Y= 0.7075 Z= -2.8491 Tot= 11.8205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.8286 YY= -191.7572 ZZ= -225.1566 XY= -94.0076 XZ= -86.4976 YZ= -4.8723 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4188 YY= 13.4903 ZZ= -19.9091 XY= -94.0076 XZ= -86.4976 YZ= -4.8723 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -295.9907 YYY= -5002.0884 ZZZ= -3781.8877 XYY= -971.1824 XXY= -1656.5997 XXZ= -1198.7568 XZZ= -954.6165 YZZ= -1509.2936 YYZ= -1168.1830 XYZ= -547.1481 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4108.0222 YYYY= -91635.5542 ZZZZ= -56845.6157 XXXY= -2154.5205 XXXZ= -2755.5265 YYYX= -11278.2153 YYYZ= -26597.0477 ZZZX= -11800.1298 ZZZY= -23263.4530 XXYY= -15885.9574 XXZZ= -10720.5615 YYZZ= -21090.6566 XXYZ= -8349.7320 YYXZ= -4845.6216 ZZXY= -5224.0898 N-N= 3.134842629873D+03 E-N=-1.046981263819D+04 KE= 1.781284850428D+03 Not by the face shall a man be known, but by the mask. -- Karen Blixen Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Tue Feb 20 04:08:55 2024. Job cpu time: 1 days 19 hours 48 minutes 32.9 seconds. Elapsed time: 0 days 10 hours 58 minutes 22.2 seconds. File lengths (MBytes): RWF= 301 Int= 0 D2E= 0 Chk= 29 Scr= 1